Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 12 870 870 152 Max 40 40 13 873 873 154 Sum 1435 1435 445 31359 31359 5513 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 = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2096625), 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 -0.2771856), wk = 0.0039062 k( 239) = ( -0.5000000 0.8654101 -0.0675231), wk = 0.0039062 k( 240) = ( -0.5000000 1.0748507 0.1324961), wk = 0.0039062 k( 241) = ( -0.5000000 1.0748507 0.3421586), wk = 0.0039062 k( 242) = ( -0.5000000 1.0748507 0.5518211), wk = 0.0039062 k( 243) = ( -0.5000000 1.0748507 0.7614837), wk = 0.0039062 k( 244) = ( -0.5000000 1.0748507 -0.7061539), wk = 0.0039062 k( 245) = ( -0.5000000 1.0748507 -0.4964914), wk = 0.0039062 k( 246) = ( -0.5000000 1.0748507 -0.2868289), wk = 0.0039062 k( 247) = ( -0.5000000 1.0748507 -0.0771664), wk = 0.0039062 k( 248) = ( -0.5000000 1.2842913 0.1228528), wk = 0.0039062 k( 249) = ( -0.5000000 1.2842913 0.3325153), wk = 0.0039062 k( 250) = ( -0.5000000 1.2842913 0.5421778), wk = 0.0039062 k( 251) = ( -0.5000000 1.2842913 0.7518404), wk = 0.0039062 k( 252) = ( -0.5000000 1.2842913 -0.7157972), wk = 0.0039062 k( 253) = ( -0.5000000 1.2842913 -0.5061347), wk = 0.0039062 k( 254) = ( -0.5000000 1.2842913 -0.2964722), wk = 0.0039062 k( 255) = ( -0.5000000 1.2842913 -0.0868097), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1817931 0.1903560), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1817931 0.4000185), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1817931 0.6096810), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1817931 0.8193435), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1817931 -0.6482941), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 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 = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 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 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 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211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 -0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 -0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 31359 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 228, 28) NL pseudopotentials 0.18 Mb ( 114, 102) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 871) G-vector shells 0.01 Mb ( 790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 228, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.09 Mb ( 102, 2, 28) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 19.88696, renormalised to 20.00000 Starting wfc are 16 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 5.2 secs per-process dynamical memory: 46.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 3.1 total cpu time spent up to now is 49.5 secs total energy = -138.20836749 Ry Harris-Foulkes estimate = -138.29844689 Ry estimated scf accuracy < 0.12048500 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 69.8 secs total energy = -138.08930917 Ry Harris-Foulkes estimate = -138.42923990 Ry estimated scf accuracy < 1.29918333 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.1 total cpu time spent up to now is 86.0 secs total energy = -138.27249655 Ry Harris-Foulkes estimate = -138.27716786 Ry estimated scf accuracy < 0.01815308 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-05, avg # of iterations = 1.8 total cpu time spent up to now is 97.5 secs total energy = -138.27406031 Ry Harris-Foulkes estimate = -138.27459824 Ry estimated scf accuracy < 0.00162198 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-06, avg # of iterations = 3.9 total cpu time spent up to now is 113.8 secs total energy = -138.27449285 Ry Harris-Foulkes estimate = -138.27449505 Ry estimated scf accuracy < 0.00002621 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.3 total cpu time spent up to now is 126.7 secs total energy = -138.27449573 Ry Harris-Foulkes estimate = -138.27449665 Ry estimated scf accuracy < 0.00000312 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.1 total cpu time spent up to now is 140.5 secs total energy = -138.27449634 Ry Harris-Foulkes estimate = -138.27449636 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-10, avg # of iterations = 2.8 total cpu time spent up to now is 154.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3899 PWs) bands (ev): -45.9908 -45.9908 -22.6375 -22.6375 -22.0126 -22.0126 -21.9343 -21.9343 -1.1837 -1.1837 6.2175 6.2175 6.6321 6.6321 9.7033 9.7033 10.3761 10.3761 10.6321 10.6321 12.7723 12.7723 13.6216 13.6216 13.8076 13.8076 14.3485 14.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9893 -45.9893 -22.6416 -22.6416 -22.0157 -22.0157 -21.9423 -21.9423 -0.9452 -0.9452 5.8057 5.8057 7.2615 7.2615 8.9861 8.9861 10.2990 10.2990 10.4791 10.4791 12.4252 12.4252 13.0596 13.0596 13.6113 13.6114 14.2810 14.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9856 -45.9856 -22.6524 -22.6524 -22.0279 -22.0279 -21.9552 -21.9552 -0.2431 -0.2431 5.3128 5.3128 7.1356 7.1356 8.2903 8.2903 10.0076 10.0076 10.8283 10.8283 11.8624 11.8624 12.8188 12.8188 13.4719 13.4719 13.9814 13.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3867 0.3867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6290 ( 3930 PWs) bands (ev): -45.9820 -45.9820 -22.6648 -22.6648 -22.0459 -22.0459 -21.9606 -21.9606 0.8823 0.8823 4.0428 4.0428 6.6894 6.6894 8.0968 8.0968 9.9773 9.9773 11.1337 11.1337 11.7741 11.7741 13.0973 13.0973 13.6873 13.6873 13.8859 13.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0543 -22.0543 -21.9614 -21.9614 2.3228 2.3228 2.4022 2.4022 7.1282 7.1282 7.3396 7.3396 10.1602 10.1602 11.0990 11.0990 12.0767 12.0767 13.2162 13.2162 13.9726 13.9726 13.9809 13.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9893 -45.9893 -22.6416 -22.6416 -22.0157 -22.0157 -21.9423 -21.9423 -0.9452 -0.9452 5.8057 5.8057 7.2615 7.2615 8.9861 8.9861 10.2990 10.2990 10.4791 10.4791 12.4252 12.4252 13.0596 13.0596 13.6114 13.6114 14.2810 14.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9878 -45.9878 -22.6457 -22.6457 -22.0177 -22.0177 -21.9514 -21.9514 -0.7148 -0.7148 6.2042 6.2042 7.0344 7.0344 9.0521 9.0521 9.2280 9.2280 10.2614 10.2614 12.0989 12.0989 13.1087 13.1087 13.5540 13.5540 13.8042 13.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6561 -22.6561 -22.0274 -22.0274 -21.9668 -21.9668 -0.0208 -0.0208 5.6806 5.6806 7.3929 7.3929 7.9769 7.9769 9.4261 9.4261 9.9657 9.9657 11.4993 11.4993 13.1895 13.1895 13.5082 13.5082 13.6653 13.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3925 PWs) bands (ev): -45.9805 -45.9805 -22.6679 -22.6679 -22.0442 -22.0442 -21.9729 -21.9729 1.1023 1.1023 4.2045 4.2045 7.1970 7.1970 7.9039 7.9039 9.7682 9.7682 10.0680 10.0680 11.2455 11.2455 13.2518 13.2518 13.3898 13.3898 13.9079 13.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9736 -21.9736 2.5007 2.5007 2.6207 2.6207 6.8637 6.8637 7.8286 7.8286 10.1094 10.1094 10.8903 10.8903 11.2391 11.2391 12.8253 12.8253 13.2029 13.2029 14.2069 14.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094-0.6386 ( 3914 PWs) bands (ev): -45.9806 -45.9806 -22.6676 -22.6676 -22.0437 -22.0437 -21.9729 -21.9729 1.0903 1.0903 4.2150 4.2150 6.3717 6.3717 8.5256 8.5256 10.2844 10.2844 10.6928 10.6928 11.3770 11.3770 12.7295 12.7295 13.0090 13.0090 14.2632 14.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9842 -45.9842 -22.6557 -22.6557 -22.0265 -22.0265 -21.9667 -21.9667 -0.0113 -0.0113 5.0761 5.0761 7.2357 7.2357 8.7961 8.7961 9.9617 9.9617 10.3382 10.3382 11.4056 11.4056 12.8918 12.8918 13.1203 13.1203 14.0176 14.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9878 -45.9878 -22.6453 -22.6453 -22.0171 -22.0171 -21.9513 -21.9513 -0.7043 -0.7043 5.3435 5.3435 8.0333 8.0333 8.7881 8.7881 9.8717 9.8717 10.4465 10.4465 11.8853 11.8853 13.0204 13.0204 13.3586 13.3586 13.7672 13.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9856 -45.9856 -22.6524 -22.6524 -22.0279 -22.0279 -21.9552 -21.9552 -0.2431 -0.2431 5.3128 5.3128 7.1356 7.1356 8.2903 8.2903 10.0076 10.0076 10.8283 10.8283 11.8624 11.8624 12.8188 12.8188 13.4719 13.4719 13.9814 13.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3866 0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189 0.1904 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6561 -22.6561 -22.0274 -22.0274 -21.9668 -21.9668 -0.0208 -0.0208 5.6806 5.6806 7.3929 7.3929 7.9769 7.9769 9.4261 9.4261 9.9657 9.9657 11.4993 11.4993 13.1895 13.1895 13.5082 13.5082 13.6653 13.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9805 -45.9805 -22.6655 -22.6655 -22.0289 -22.0289 -21.9898 -21.9898 0.6525 0.6525 5.9146 5.9146 7.3345 7.3345 7.6270 7.6270 8.4433 8.4433 10.0822 10.0822 10.9065 10.9065 13.4269 13.4269 13.4715 13.4715 13.5219 13.5219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189 0.6097 ( 3911 PWs) bands (ev): -45.9770 -45.9770 -22.6761 -22.6761 -22.0407 -22.0407 -22.0005 -22.0005 1.7453 1.7453 4.7224 4.7224 7.2237 7.2237 7.6569 7.6569 8.6622 8.6622 9.9290 9.9290 10.7899 10.7899 13.1582 13.1582 13.3863 13.3863 13.9441 13.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9142 0.9142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4189-0.8579 ( 3907 PWs) bands (ev): -45.9755 -45.9755 -22.6807 -22.6807 -22.0482 -22.0482 -22.0014 -22.0014 3.0450 3.0450 3.2368 3.2368 6.7064 6.7064 8.3762 8.3762 9.1559 9.1559 10.0496 10.0496 10.3551 10.3551 12.2471 12.2471 13.2106 13.2106 13.5382 13.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9770 -45.9770 -22.6756 -22.6756 -22.0395 -22.0395 -22.0008 -22.0008 1.7078 1.7078 4.6094 4.6094 6.4492 6.4492 8.6534 8.6534 9.5140 9.5140 10.0402 10.0402 10.6781 10.6781 11.7207 11.7207 12.8075 12.8075 13.5222 13.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3906 PWs) bands (ev): -45.9806 -45.9806 -22.6648 -22.6648 -22.0271 -22.0271 -21.9903 -21.9903 0.6531 0.6531 5.0072 5.0072 7.4230 7.4230 8.2868 8.2868 9.4919 9.4919 10.4927 10.4927 10.6852 10.6852 12.5536 12.5536 12.6129 12.6129 13.9611 13.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9842 -45.9842 -22.6557 -22.6557 -22.0265 -22.0265 -21.9667 -21.9667 -0.0113 -0.0113 5.0761 5.0761 7.2357 7.2357 8.7961 8.7961 9.9617 9.9617 10.3382 10.3382 11.4056 11.4056 12.8918 12.8918 13.1203 13.1203 14.0176 14.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9820 -45.9820 -22.6648 -22.6648 -22.0459 -22.0459 -21.9606 -21.9606 0.8823 0.8823 4.0429 4.0429 6.6894 6.6894 8.0968 8.0968 9.9773 9.9773 11.1337 11.1337 11.7741 11.7741 13.0973 13.0973 13.6873 13.6873 13.8859 13.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3925 PWs) bands (ev): -45.9805 -45.9805 -22.6679 -22.6679 -22.0442 -22.0442 -21.9730 -21.9730 1.1023 1.1023 4.2045 4.2045 7.1970 7.1970 7.9039 7.9039 9.7682 9.7682 10.0680 10.0680 11.2455 11.2455 13.2518 13.2518 13.3898 13.3898 13.9079 13.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3911 PWs) bands (ev): -45.9770 -45.9770 -22.6761 -22.6761 -22.0407 -22.0407 -22.0005 -22.0005 1.7453 1.7453 4.7224 4.7224 7.2237 7.2237 7.6569 7.6569 8.6622 8.6622 9.9290 9.9290 10.7899 10.7899 13.1582 13.1582 13.3863 13.3863 13.9441 13.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9142 0.9142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6283 0.6001 ( 3916 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0432 -22.0432 -22.0201 -22.0201 2.7710 2.7710 5.3118 5.3118 6.0987 6.0987 7.0489 7.0489 8.9492 8.9492 9.9997 9.9997 10.0193 10.0193 13.1858 13.1858 13.3621 13.3621 13.9024 13.9024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9720 -45.9720 -22.6896 -22.6896 -22.0488 -22.0488 -22.0229 -22.0229 3.9335 3.9335 4.1399 4.1399 6.5414 6.5414 7.0216 7.0216 8.7198 8.7198 9.4336 9.4336 10.0855 10.0855 12.3723 12.3723 13.1447 13.1447 13.4559 13.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9735 -45.9735 -22.6851 -22.6851 -22.0417 -22.0417 -22.0210 -22.0210 2.7006 2.7006 4.8612 4.8612 6.5642 6.5642 7.7908 7.7908 8.4830 8.4830 9.9240 9.9240 10.1440 10.1440 11.6991 11.6991 12.9738 12.9738 13.2087 13.2087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9770 -45.9770 -22.6756 -22.6756 -22.0395 -22.0395 -22.0009 -22.0009 1.7078 1.7078 4.6094 4.6094 6.4492 6.4492 8.6534 8.6534 9.5140 9.5140 10.0402 10.0402 10.6781 10.6781 11.7207 11.7207 12.8075 12.8075 13.5222 13.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9806 -45.9806 -22.6676 -22.6676 -22.0437 -22.0437 -21.9729 -21.9729 1.0903 1.0903 4.2150 4.2150 6.3717 6.3717 8.5256 8.5256 10.2844 10.2844 10.6929 10.6929 11.3770 11.3770 12.7295 12.7295 13.0090 13.0090 14.2631 14.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0542 -22.0542 -21.9614 -21.9614 2.3228 2.3228 2.4022 2.4022 7.1282 7.1282 7.3396 7.3396 10.1602 10.1602 11.0990 11.0990 12.0767 12.0767 13.2162 13.2162 13.9726 13.9726 13.9809 13.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9737 -21.9737 2.5007 2.5007 2.6207 2.6207 6.8637 6.8637 7.8286 7.8286 10.1094 10.1094 10.8903 10.8903 11.2391 11.2391 12.8253 12.8253 13.2029 13.2029 14.2069 14.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8378 0.4579 ( 3907 PWs) bands (ev): -45.9755 -45.9755 -22.6807 -22.6807 -22.0482 -22.0482 -22.0014 -22.0014 3.0450 3.0450 3.2368 3.2368 6.7064 6.7064 8.3762 8.3762 9.1559 9.1559 10.0496 10.0496 10.3551 10.3551 12.2471 12.2471 13.2106 13.2106 13.5382 13.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9720 -45.9720 -22.6896 -22.6896 -22.0488 -22.0488 -22.0230 -22.0230 3.9335 3.9335 4.1399 4.1399 6.5414 6.5414 7.0216 7.0216 8.7198 8.7198 9.4336 9.4336 10.0855 10.0855 12.3723 12.3723 13.1447 13.1447 13.4559 13.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9705 -45.9705 -22.6936 -22.6936 -22.0532 -22.0532 -22.0272 -22.0272 4.6404 4.6404 5.0377 5.0377 5.6783 5.6783 6.2921 6.2921 8.2576 8.2576 9.5677 9.5677 10.0216 10.0216 12.8891 12.8891 13.0445 13.0445 13.0725 13.0725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9893 -45.9893 -22.6416 -22.6416 -22.0157 -22.0157 -21.9423 -21.9423 -0.9452 -0.9452 5.8057 5.8057 7.2615 7.2615 8.9861 8.9861 10.2990 10.2990 10.4791 10.4791 12.4252 12.4252 13.0596 13.0596 13.6114 13.6114 14.2810 14.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3931 PWs) bands (ev): -45.9878 -45.9878 -22.6452 -22.6452 -22.0168 -22.0168 -21.9513 -21.9513 -0.7864 -0.7864 6.3271 6.3271 6.9642 6.9642 8.7616 8.7616 9.9937 9.9937 10.4182 10.4182 11.8384 11.8384 13.1437 13.1437 13.6115 13.6116 13.8098 13.8098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9842 -45.9842 -22.6554 -22.6554 -22.0261 -22.0261 -21.9667 -21.9667 -0.1611 -0.1611 5.8995 5.8995 7.3624 7.3624 7.9560 7.9560 10.0127 10.0127 10.1680 10.1680 11.3098 11.3098 13.0846 13.0846 13.5532 13.5532 13.6856 13.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9806 -45.9806 -22.6674 -22.6674 -22.0434 -22.0434 -21.9728 -21.9728 0.9006 0.9006 4.4696 4.4696 7.1255 7.1255 8.0344 8.0344 9.8387 9.8387 10.7451 10.7451 11.0814 11.0814 13.0387 13.0387 13.2839 13.2839 13.8737 13.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.8766 ( 3918 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.3303 2.3303 2.7787 2.7787 6.9953 6.9953 7.7562 7.7562 10.0280 10.0280 10.8178 10.8178 11.5729 11.5729 12.6285 12.6285 13.1744 13.1744 14.1074 14.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5782 0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1640-0.6669 ( 3918 PWs) bands (ev): -45.9805 -45.9805 -22.6681 -22.6681 -22.0444 -22.0444 -21.9730 -21.9730 1.2813 1.2813 3.9723 3.9723 6.4591 6.4591 8.4261 8.4261 9.7134 9.7134 10.6366 10.6366 11.3352 11.3352 13.0314 13.0314 13.0956 13.0956 14.1230 14.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9841 -45.9841 -22.6564 -22.6564 -22.0278 -22.0278 -21.9668 -21.9668 0.1238 0.1238 5.0250 5.0250 7.0926 7.0926 8.7242 8.7242 9.2966 9.2966 10.2907 10.2907 11.6250 11.6250 12.9887 12.9887 13.2459 13.2459 13.9515 13.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9878 -45.9878 -22.6458 -22.6458 -22.0180 -22.0180 -21.9514 -21.9514 -0.6340 -0.6340 5.3362 5.3362 7.9588 7.9588 8.9740 8.9740 9.1680 9.1680 10.3892 10.3892 12.1176 12.1176 12.9657 12.9657 13.5192 13.5192 13.6238 13.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3917 PWs) bands (ev): -45.9908 -45.9908 -22.6377 -22.6377 -22.0130 -22.0130 -21.9344 -21.9344 -1.0986 -1.0986 5.0833 5.0833 7.8561 7.8561 9.7893 9.7893 10.3287 10.3287 10.7074 10.7074 12.7695 12.7695 12.9534 12.9534 13.7046 13.7046 13.9935 13.9936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9893 -45.9893 -22.6416 -22.6416 -22.0157 -22.0157 -21.9423 -21.9423 -0.9452 -0.9452 5.8057 5.8057 7.2615 7.2615 8.9861 8.9861 10.2990 10.2990 10.4791 10.4791 12.4252 12.4252 13.0596 13.0596 13.6114 13.6114 14.2810 14.2810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9857 -45.9857 -22.6523 -22.6523 -22.0277 -22.0277 -21.9552 -21.9552 -0.3208 -0.3208 5.7694 5.7694 7.3170 7.3170 7.7987 7.7987 9.8422 9.8422 10.7675 10.7675 11.8287 11.8287 13.0016 13.0016 13.5022 13.5022 13.6607 13.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0454 0.5814 ( 3923 PWs) bands (ev): -45.9820 -45.9820 -22.6646 -22.6646 -22.0457 -22.0457 -21.9605 -21.9605 0.7492 0.7492 4.2196 4.2196 7.3961 7.3961 7.8172 7.8172 9.4079 9.4079 11.2462 11.2462 11.4832 11.4832 13.1808 13.1808 13.3352 13.3352 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0543 -22.0543 -21.9614 -21.9614 2.1992 2.1992 2.5524 2.5524 6.5875 6.5875 8.0407 8.0407 10.0257 10.0257 11.1089 11.1089 12.0048 12.0048 13.1007 13.1007 13.8449 13.8449 14.1503 14.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3926 PWs) bands (ev): -45.9820 -45.9820 -22.6650 -22.6650 -22.0462 -22.0462 -21.9607 -21.9607 1.1005 1.1005 3.8090 3.8090 5.9068 5.9068 8.7148 8.7148 10.2700 10.2700 11.1394 11.1394 12.0240 12.0240 12.8731 12.8731 13.8206 13.8206 14.1734 14.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9856 -45.9856 -22.6528 -22.6528 -22.0285 -22.0285 -21.9553 -21.9553 -0.0333 -0.0333 4.5009 4.5009 6.8500 6.8500 9.1214 9.1214 10.2574 10.2574 10.9982 10.9982 11.9396 11.9396 12.5859 12.5859 13.5811 13.5811 13.7343 13.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9893 -45.9893 -22.6420 -22.6420 -22.0163 -22.0163 -21.9423 -21.9423 -0.7843 -0.7843 4.6414 4.6414 8.5458 8.5458 8.9383 8.9383 10.2871 10.2871 10.6830 10.6830 12.4008 12.4008 12.6728 12.6728 13.2892 13.2892 13.7236 13.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9893 -45.9893 -22.6420 -22.6420 -22.0163 -22.0163 -21.9423 -21.9423 -0.7843 -0.7843 4.6414 4.6414 8.5458 8.5458 8.9383 8.9383 10.2871 10.2871 10.6830 10.6830 12.4008 12.4008 12.6728 12.6728 13.2892 13.2892 13.7236 13.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9878 -45.9878 -22.6458 -22.6458 -22.0180 -22.0180 -21.9514 -21.9514 -0.6340 -0.6340 5.3362 5.3362 7.9588 7.9588 8.9740 8.9740 9.1680 9.1680 10.3892 10.3892 12.1176 12.1176 12.9657 12.9657 13.5192 13.5192 13.6238 13.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6561 -22.6561 -22.0274 -22.0274 -21.9668 -21.9668 -0.0208 -0.0208 5.6806 5.6806 7.3929 7.3929 7.9769 7.9769 9.4261 9.4261 9.9657 9.9657 11.4993 11.4993 13.1895 13.1895 13.5082 13.5082 13.6653 13.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3934 PWs) bands (ev): -45.9805 -45.9805 -22.6679 -22.6679 -22.0442 -22.0442 -21.9729 -21.9729 1.0353 1.0353 4.3113 4.3113 7.4159 7.4159 7.9369 7.9369 9.4690 9.4690 10.0152 10.0152 11.2071 11.2071 13.3240 13.3240 13.4108 13.4108 13.8327 13.8328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9736 -21.9736 2.4661 2.4661 2.7044 2.7044 6.4152 6.4152 8.4900 8.4900 9.9881 9.9881 10.8401 10.8401 10.9553 10.9553 13.1174 13.1174 13.2712 13.2712 14.1804 14.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2102 0.2102 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2549-0.6862 ( 3919 PWs) bands (ev): -45.9806 -45.9806 -22.6678 -22.6678 -22.0440 -22.0440 -21.9730 -21.9730 1.3182 1.3182 3.9547 3.9547 5.7842 5.7842 9.1320 9.1320 10.4587 10.4587 10.5949 10.5949 11.5976 11.5976 12.7537 12.7537 12.7737 12.7737 13.9982 13.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6560 -22.6560 -22.0271 -22.0271 -21.9668 -21.9668 0.2380 0.2380 4.2537 4.2537 7.0529 7.0529 9.4852 9.4852 10.1192 10.1192 10.6447 10.6447 11.5171 11.5171 12.3818 12.3818 12.9305 12.9305 14.4098 14.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3927 PWs) bands (ev): -45.9878 -45.9878 -22.6458 -22.6458 -22.0179 -22.0179 -21.9514 -21.9514 -0.4813 -0.4813 4.2658 4.2658 8.8489 8.8489 9.2835 9.2835 9.6916 9.6916 10.5614 10.5614 11.9501 11.9501 12.6086 12.6086 12.9616 12.9616 13.8037 13.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9856 -45.9856 -22.6528 -22.6528 -22.0285 -22.0285 -21.9554 -21.9554 -0.0333 -0.0333 4.5009 4.5009 6.8500 6.8500 9.1214 9.1214 10.2574 10.2574 10.9982 10.9982 11.9396 11.9396 12.5858 12.5858 13.5811 13.5811 13.7343 13.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9841 -45.9841 -22.6564 -22.6564 -22.0278 -22.0278 -21.9669 -21.9669 0.1238 0.1238 5.0250 5.0250 7.0926 7.0926 8.7242 8.7242 9.2966 9.2966 10.2908 10.2908 11.6250 11.6250 12.9887 12.9887 13.2459 13.2459 13.9515 13.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9805 -45.9805 -22.6656 -22.6656 -22.0290 -22.0290 -21.9899 -21.9899 0.7227 0.7227 5.5478 5.5478 7.3276 7.3276 7.8240 7.8240 8.4235 8.4235 10.1473 10.1473 11.0245 11.0245 13.1827 13.1827 13.2768 13.2768 14.0073 14.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3911 PWs) bands (ev): -45.9770 -45.9770 -22.6761 -22.6761 -22.0407 -22.0407 -22.0005 -22.0005 1.7453 1.7453 4.7224 4.7224 7.2237 7.2237 7.6569 7.6569 8.6622 8.6622 9.9290 9.9290 10.7899 10.7899 13.1582 13.1582 13.3863 13.3863 13.9441 13.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9142 0.9142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4643-0.9055 ( 3902 PWs) bands (ev): -45.9755 -45.9755 -22.6807 -22.6807 -22.0483 -22.0483 -22.0014 -22.0014 3.1093 3.1093 3.2116 3.2116 6.5178 6.5178 8.5859 8.5859 9.2828 9.2828 9.8007 9.8007 10.2574 10.2574 12.7768 12.7768 13.1944 13.1944 13.3805 13.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9770 -45.9770 -22.6757 -22.6757 -22.0397 -22.0397 -22.0009 -22.0009 1.9060 1.9060 4.3197 4.3197 6.1904 6.1904 8.7100 8.7100 9.7390 9.7390 10.1753 10.1753 10.6880 10.6880 11.9666 11.9666 12.6935 12.6935 12.9946 12.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4643-0.4862 ( 3905 PWs) bands (ev): -45.9806 -45.9806 -22.6651 -22.6651 -22.0276 -22.0276 -21.9904 -21.9904 0.9002 0.9002 4.3346 4.3346 7.5013 7.5013 7.9169 7.9169 10.4577 10.4577 10.6125 10.6125 10.9712 10.9712 12.1942 12.1942 12.2646 12.2646 13.3727 13.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6560 -22.6560 -22.0271 -22.0271 -21.9668 -21.9668 0.2380 0.2380 4.2537 4.2537 7.0529 7.0529 9.4852 9.4852 10.1192 10.1192 10.6447 10.6447 11.5171 11.5171 12.3818 12.3818 12.9305 12.9305 14.4098 14.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3926 PWs) bands (ev): -45.9820 -45.9820 -22.6650 -22.6650 -22.0462 -22.0462 -21.9607 -21.9607 1.1005 1.1005 3.8090 3.8090 5.9068 5.9068 8.7148 8.7148 10.2700 10.2700 11.1394 11.1394 12.0240 12.0240 12.8731 12.8731 13.8206 13.8206 14.1735 14.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9805 -45.9805 -22.6681 -22.6681 -22.0444 -22.0444 -21.9731 -21.9731 1.2813 1.2813 3.9723 3.9723 6.4591 6.4591 8.4261 8.4261 9.7134 9.7134 10.6366 10.6366 11.3352 11.3352 13.0314 13.0314 13.0956 13.0956 14.1230 14.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3901 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0005 -22.0005 1.8691 1.8691 4.4758 4.4758 6.8979 6.8979 8.2442 8.2442 8.3578 8.3578 10.1819 10.1819 10.8190 10.8190 12.7071 12.7071 13.0731 13.0731 13.9184 13.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018 0.6296 ( 3920 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0432 -22.0432 -22.0201 -22.0201 2.8333 2.8333 5.0495 5.0495 6.1117 6.1117 7.3745 7.3745 8.8402 8.8402 9.9883 9.9883 10.0411 10.0411 12.5647 12.5647 13.0833 13.0833 13.7542 13.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9720 -45.9720 -22.6896 -22.6896 -22.0488 -22.0488 -22.0229 -22.0229 3.9335 3.9335 4.1399 4.1399 6.5414 6.5414 7.0216 7.0216 8.7198 8.7198 9.4336 9.4336 10.0855 10.0855 12.3723 12.3723 13.1447 13.1447 13.4559 13.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9735 -45.9735 -22.6851 -22.6851 -22.0418 -22.0418 -22.0210 -22.0210 2.8287 2.8287 4.6592 4.6592 6.6103 6.6103 7.6549 7.6549 8.4970 8.4970 9.8066 9.8066 10.3735 10.3735 11.9621 11.9621 12.9032 12.9032 12.9624 12.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9770 -45.9770 -22.6757 -22.6757 -22.0397 -22.0397 -22.0009 -22.0009 1.9060 1.9060 4.3197 4.3197 6.1904 6.1904 8.7100 8.7100 9.7390 9.7390 10.1753 10.1753 10.6880 10.6880 11.9666 11.9666 12.6935 12.6935 12.9946 12.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0018-0.2090 ( 3919 PWs) bands (ev): -45.9806 -45.9806 -22.6678 -22.6678 -22.0439 -22.0439 -21.9730 -21.9730 1.3182 1.3182 3.9547 3.9547 5.7842 5.7842 9.1320 9.1320 10.4587 10.4587 10.5949 10.5949 11.5976 11.5976 12.7537 12.7537 12.7737 12.7737 13.9982 13.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0542 -22.0542 -21.9614 -21.9614 2.1992 2.1992 2.5524 2.5524 6.5875 6.5875 8.0407 8.0407 10.0257 10.0257 11.1089 11.1089 12.0048 12.0048 13.1007 13.1007 13.8449 13.8449 14.1503 14.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.3303 2.3303 2.7787 2.7787 6.9953 6.9953 7.7562 7.7562 10.0280 10.0280 10.8178 10.8178 11.5729 11.5729 12.6285 12.6285 13.1744 13.1744 14.1074 14.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5781 0.5781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7923 0.4103 ( 3913 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0481 -22.0481 -22.0014 -22.0014 2.8476 2.8476 3.3859 3.3859 7.0023 7.0023 8.1479 8.1479 9.0364 9.0364 10.1956 10.1956 10.6636 10.6636 11.7250 11.7250 13.0601 13.0601 13.6398 13.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9720 -45.9720 -22.6895 -22.6895 -22.0487 -22.0487 -22.0229 -22.0229 3.6884 3.6884 4.3319 4.3319 6.4711 6.4711 7.2675 7.2675 8.8790 8.8790 9.4031 9.4031 10.0572 10.0572 11.7290 11.7290 13.1324 13.1324 13.6459 13.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9705 -45.9705 -22.6936 -22.6936 -22.0532 -22.0532 -22.0272 -22.0272 4.4300 4.4300 5.2405 5.2405 5.6970 5.6970 6.2415 6.2415 8.4755 8.4755 9.7100 9.7100 9.9351 9.9351 11.7516 11.7516 13.2752 13.2752 13.6304 13.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9720 -45.9720 -22.6896 -22.6896 -22.0488 -22.0488 -22.0230 -22.0230 3.9335 3.9335 4.1399 4.1399 6.5414 6.5414 7.0216 7.0216 8.7198 8.7198 9.4336 9.4336 10.0855 10.0855 12.3724 12.3724 13.1447 13.1447 13.4559 13.4559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3902 PWs) bands (ev): -45.9755 -45.9755 -22.6807 -22.6807 -22.0483 -22.0483 -22.0014 -22.0014 3.1093 3.1093 3.2116 3.2116 6.5178 6.5178 8.5859 8.5859 9.2828 9.2828 9.8007 9.8007 10.2574 10.2574 12.7768 12.7768 13.1944 13.1944 13.3805 13.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9737 -21.9737 2.4661 2.4661 2.7044 2.7044 6.4152 6.4152 8.4900 8.4900 9.9881 9.9881 10.8401 10.8401 10.9553 10.9553 13.1174 13.1174 13.2712 13.2712 14.1804 14.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2101 0.2101 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.0187 ( 3923 PWs) bands (ev): -45.9820 -45.9820 -22.6646 -22.6646 -22.0457 -22.0457 -21.9606 -21.9606 0.7492 0.7492 4.2196 4.2196 7.3961 7.3961 7.8172 7.8172 9.4079 9.4079 11.2463 11.2463 11.4832 11.4832 13.1808 13.1808 13.3352 13.3352 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9806 -45.9806 -22.6674 -22.6674 -22.0434 -22.0434 -21.9728 -21.9728 0.9006 0.9006 4.4696 4.4696 7.1255 7.1255 8.0344 8.0344 9.8387 9.8387 10.7451 10.7451 11.0814 11.0814 13.0387 13.0387 13.2839 13.2839 13.8737 13.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829 0.4007 ( 3912 PWs) bands (ev): -45.9770 -45.9770 -22.6754 -22.6754 -22.0392 -22.0392 -22.0008 -22.0008 1.4798 1.4798 4.9945 4.9945 6.8633 6.8633 8.5093 8.5093 9.1492 9.1492 9.8462 9.8462 10.5595 10.5595 12.1629 12.1629 13.0207 13.0207 13.6109 13.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9735 -45.9735 -22.6849 -22.6849 -22.0415 -22.0415 -22.0209 -22.0209 2.4529 2.4529 5.3522 5.3522 6.4609 6.4609 7.9748 7.9748 8.5463 8.5463 9.4962 9.4962 10.2190 10.2190 11.7386 11.7386 13.0161 13.0161 13.3697 13.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9720 -45.9720 -22.6895 -22.6895 -22.0487 -22.0487 -22.0229 -22.0229 3.6884 3.6884 4.3319 4.3319 6.4711 6.4711 7.2675 7.2675 8.8790 8.8790 9.4031 9.4031 10.0572 10.0572 11.7290 11.7290 13.1324 13.1324 13.6459 13.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0432 -22.0432 -22.0201 -22.0201 2.8333 2.8333 5.0495 5.0495 6.1117 6.1117 7.3745 7.3745 8.8402 8.8402 9.9883 9.9883 10.0411 10.0411 12.5647 12.5647 13.0833 13.0833 13.7542 13.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3911 PWs) bands (ev): -45.9770 -45.9770 -22.6761 -22.6761 -22.0407 -22.0407 -22.0005 -22.0005 1.7453 1.7453 4.7224 4.7224 7.2237 7.2237 7.6569 7.6569 8.6622 8.6622 9.9290 9.9290 10.7899 10.7899 13.1582 13.1582 13.3863 13.3863 13.9441 13.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9142 0.9142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5829-0.2283 ( 3934 PWs) bands (ev): -45.9805 -45.9805 -22.6679 -22.6679 -22.0441 -22.0441 -21.9729 -21.9729 1.0353 1.0353 4.3113 4.3113 7.4159 7.4159 7.9369 7.9369 9.4690 9.4690 10.0152 10.0152 11.2071 11.2071 13.3240 13.3240 13.4108 13.4108 13.8327 13.8327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9857 -45.9857 -22.6523 -22.6523 -22.0277 -22.0277 -21.9552 -21.9552 -0.3208 -0.3208 5.7694 5.7694 7.3170 7.3170 7.7987 7.7987 9.8422 9.8422 10.7675 10.7675 11.8287 11.8287 13.0016 13.0016 13.5022 13.5022 13.6607 13.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734 0.1814 ( 3910 PWs) bands (ev): -45.9842 -45.9842 -22.6554 -22.6554 -22.0261 -22.0261 -21.9667 -21.9667 -0.1611 -0.1611 5.8995 5.8995 7.3624 7.3624 7.9560 7.9560 10.0127 10.0127 10.1680 10.1680 11.3098 11.3098 13.0846 13.0846 13.5532 13.5532 13.6855 13.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9806 -45.9806 -22.6646 -22.6646 -22.0266 -22.0266 -21.9903 -21.9903 0.4500 0.4500 5.8813 5.8813 7.3494 7.3494 8.3088 8.3088 8.7996 8.7996 10.4477 10.4477 10.5269 10.5269 12.9781 12.9781 13.0736 13.0736 13.9175 13.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9770 -45.9770 -22.6754 -22.6754 -22.0392 -22.0392 -22.0008 -22.0008 1.4798 1.4798 4.9945 4.9945 6.8633 6.8633 8.5093 8.5093 9.1492 9.1492 9.8462 9.8462 10.5595 10.5595 12.1629 12.1629 13.0207 13.0207 13.6109 13.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0482 -22.0482 -22.0014 -22.0014 2.8476 2.8476 3.3859 3.3859 7.0023 7.0023 8.1479 8.1479 9.0364 9.0364 10.1956 10.1956 10.6636 10.6636 11.7250 11.7250 13.0601 13.0601 13.6398 13.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3901 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0005 -22.0005 1.8691 1.8691 4.4757 4.4757 6.8979 6.8979 8.2442 8.2442 8.3578 8.3578 10.1819 10.1819 10.8190 10.8190 12.7071 12.7071 13.0731 13.0731 13.9184 13.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3734-0.4476 ( 3908 PWs) bands (ev): -45.9805 -45.9805 -22.6656 -22.6656 -22.0290 -22.0290 -21.9899 -21.9899 0.7227 0.7227 5.5478 5.5478 7.3276 7.3276 7.8240 7.8240 8.4235 8.4235 10.1472 10.1472 11.0245 11.0245 13.1827 13.1827 13.2768 13.2768 14.0073 14.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6561 -22.6561 -22.0274 -22.0274 -21.9668 -21.9668 -0.0208 -0.0208 5.6806 5.6806 7.3929 7.3929 7.9769 7.9769 9.4261 9.4261 9.9657 9.9657 11.4993 11.4993 13.1895 13.1895 13.5082 13.5082 13.6653 13.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9856 -45.9856 -22.6524 -22.6524 -22.0279 -22.0279 -21.9552 -21.9552 -0.2431 -0.2431 5.3128 5.3128 7.1356 7.1356 8.2903 8.2903 10.0076 10.0076 10.8283 10.8283 11.8624 11.8624 12.8188 12.8188 13.4719 13.4719 13.9814 13.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3866 0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280 0.1338 ( 3910 PWs) bands (ev): -45.9842 -45.9842 -22.6554 -22.6554 -22.0261 -22.0261 -21.9667 -21.9667 -0.1611 -0.1611 5.8995 5.8995 7.3624 7.3624 7.9560 7.9560 10.0127 10.0127 10.1680 10.1680 11.3098 11.3098 13.0846 13.0846 13.5532 13.5532 13.6855 13.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3923 PWs) bands (ev): -45.9807 -45.9807 -22.6645 -22.6645 -22.0264 -22.0264 -21.9903 -21.9903 0.3747 0.3747 6.5533 6.5533 7.3200 7.3200 7.5486 7.5486 9.0724 9.0724 10.3216 10.3216 10.5402 10.5402 13.1486 13.1486 13.4649 13.4649 13.5490 13.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9771 -45.9771 -22.6753 -22.6753 -22.0390 -22.0390 -22.0007 -22.0007 1.3423 1.3423 5.2752 5.2752 7.3062 7.3062 7.9856 7.9856 9.2458 9.2458 9.6830 9.6830 10.4906 10.4906 12.7265 12.7265 13.2953 13.2953 13.5105 13.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3923 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0481 -22.0481 -22.0013 -22.0013 2.6738 2.6738 3.5694 3.5694 6.8868 6.8868 8.4980 8.4980 8.9686 8.9686 10.1714 10.1714 10.5780 10.5780 11.8449 11.8449 13.0446 13.0446 13.4311 13.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0006 -22.0006 2.0722 2.0722 4.1750 4.1750 6.4980 6.4980 8.0243 8.0243 9.0852 9.0852 10.5241 10.5241 10.8795 10.8795 12.2469 12.2469 12.8099 12.8099 13.5126 13.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3280-0.4952 ( 3909 PWs) bands (ev): -45.9805 -45.9805 -22.6658 -22.6658 -22.0293 -22.0293 -21.9900 -21.9900 0.9110 0.9110 4.9150 4.9150 7.3111 7.3111 7.4303 7.4303 9.2032 9.2032 10.3234 10.3234 11.2139 11.2139 12.7044 12.7044 13.0132 13.0132 14.2650 14.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9841 -45.9841 -22.6564 -22.6564 -22.0278 -22.0278 -21.9669 -21.9669 0.1238 0.1238 5.0250 5.0250 7.0926 7.0926 8.7242 8.7242 9.2966 9.2966 10.2907 10.2907 11.6250 11.6250 12.9887 12.9887 13.2459 13.2459 13.9515 13.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9893 -45.9893 -22.6420 -22.6420 -22.0163 -22.0163 -21.9423 -21.9423 -0.7843 -0.7843 4.6414 4.6414 8.5458 8.5458 8.9383 8.9383 10.2871 10.2871 10.6830 10.6830 12.4008 12.4008 12.6728 12.6728 13.2892 13.2892 13.7236 13.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9878 -45.9878 -22.6453 -22.6453 -22.0171 -22.0171 -21.9513 -21.9513 -0.7043 -0.7043 5.3435 5.3435 8.0333 8.0333 8.7881 8.7881 9.8717 9.8717 10.4465 10.4465 11.8853 11.8853 13.0204 13.0204 13.3586 13.3586 13.7672 13.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9842 -45.9842 -22.6554 -22.6554 -22.0261 -22.0261 -21.9667 -21.9667 -0.1611 -0.1611 5.8995 5.8995 7.3624 7.3624 7.9560 7.9560 10.0127 10.0127 10.1680 10.1680 11.3098 11.3098 13.0846 13.0846 13.5532 13.5532 13.6855 13.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9806 -45.9806 -22.6673 -22.6673 -22.0433 -22.0433 -21.9728 -21.9728 0.8300 0.8300 4.5815 4.5815 7.4845 7.4845 7.9433 7.9433 9.4709 9.4709 10.7697 10.7697 10.9756 10.9756 13.1528 13.1528 13.4113 13.4113 13.7026 13.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.9242 ( 3923 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.2126 2.2126 2.9266 2.9266 6.5953 6.5953 8.4706 8.4706 9.8731 9.8731 10.5804 10.5804 11.5574 11.5574 12.9824 12.9824 13.1373 13.1373 13.6934 13.6934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9805 -45.9805 -22.6682 -22.6682 -22.0446 -22.0446 -21.9731 -21.9731 1.4945 1.4945 3.7538 3.7538 5.8481 5.8481 9.0900 9.0900 9.6018 9.6018 10.9728 10.9728 11.5625 11.5625 12.7147 12.7147 12.9125 12.9125 14.1335 14.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3915 PWs) bands (ev): -45.9841 -45.9841 -22.6567 -22.6567 -22.0283 -22.0283 -21.9670 -21.9670 0.3630 0.3630 4.2994 4.2994 6.7878 6.7878 9.1314 9.1314 9.6061 9.6061 10.7783 10.7783 11.7153 11.7153 12.5479 12.5479 12.8957 12.8957 14.4793 14.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1185-0.2952 ( 3915 PWs) bands (ev): -45.9877 -45.9877 -22.6463 -22.6463 -22.0187 -22.0187 -21.9515 -21.9515 -0.4151 -0.4151 4.3026 4.3026 8.7189 8.7189 9.0520 9.0520 9.2386 9.2386 10.7125 10.7125 12.1048 12.1048 12.8152 12.8152 12.9444 12.9444 13.6656 13.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909-0.0952 ( 3914 PWs) bands (ev): -45.9908 -45.9908 -22.6383 -22.6383 -22.0138 -22.0138 -21.9345 -21.9345 -0.8666 -0.8666 3.9452 3.9452 9.1976 9.1976 10.0413 10.0413 10.2218 10.2218 10.9297 10.9297 12.5057 12.5057 12.7893 12.7893 12.8037 12.8037 13.2330 13.2330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9893 -45.9893 -22.6420 -22.6420 -22.0163 -22.0163 -21.9423 -21.9423 -0.7843 -0.7843 4.6414 4.6414 8.5458 8.5458 8.9383 8.9383 10.2871 10.2871 10.6830 10.6830 12.4008 12.4008 12.6728 12.6728 13.2892 13.2892 13.7236 13.7236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9856 -45.9856 -22.6524 -22.6524 -22.0279 -22.0279 -21.9552 -21.9552 -0.2431 -0.2431 5.3128 5.3128 7.1356 7.1356 8.2903 8.2903 10.0076 10.0076 10.8283 10.8283 11.8624 11.8624 12.8188 12.8188 13.4719 13.4719 13.9814 13.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3867 0.3867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0909 0.5338 ( 3923 PWs) bands (ev): -45.9820 -45.9820 -22.6646 -22.6646 -22.0457 -22.0457 -21.9605 -21.9605 0.7492 0.7492 4.2196 4.2196 7.3961 7.3961 7.8172 7.8172 9.4079 9.4079 11.2462 11.2462 11.4832 11.4832 13.1808 13.1808 13.3352 13.3352 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3911 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0543 -22.0543 -21.9614 -21.9614 2.1406 2.1406 2.6387 2.6387 6.3430 6.3430 8.5166 8.5166 9.8150 9.8150 11.1224 11.1224 11.9356 11.9356 12.9659 12.9659 13.7503 13.7503 14.1665 14.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9820 -45.9820 -22.6651 -22.6651 -22.0464 -22.0464 -21.9608 -21.9608 1.2863 1.2863 3.6377 3.6377 5.4452 5.4452 9.2489 9.2489 10.3180 10.3180 11.1741 11.1741 12.1405 12.1405 12.6102 12.6102 13.8381 13.8381 14.5376 14.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3917 PWs) bands (ev): -45.9856 -45.9856 -22.6531 -22.6531 -22.0290 -22.0290 -21.9555 -21.9555 0.2224 0.2224 3.8162 3.8162 6.6307 6.6307 9.8823 9.8823 10.3639 10.3639 11.1694 11.1694 12.0028 12.0028 12.2597 12.2597 13.3251 13.3251 14.2436 14.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9892 -45.9892 -22.6425 -22.6425 -22.0171 -22.0171 -21.9424 -21.9424 -0.5142 -0.5142 3.6635 3.6635 8.7983 8.7983 9.7640 9.7640 10.3566 10.3566 10.9566 10.9566 12.1854 12.1854 12.4148 12.4148 13.1194 13.1194 13.2051 13.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9892 -45.9892 -22.6425 -22.6425 -22.0171 -22.0171 -21.9424 -21.9424 -0.5142 -0.5142 3.6635 3.6635 8.7983 8.7983 9.7640 9.7640 10.3566 10.3566 10.9566 10.9566 12.1854 12.1854 12.4148 12.4148 13.1194 13.1194 13.2051 13.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3915 PWs) bands (ev): -45.9877 -45.9877 -22.6463 -22.6463 -22.0187 -22.0187 -21.9515 -21.9515 -0.4151 -0.4151 4.3026 4.3026 8.7189 8.7189 9.0520 9.0520 9.2386 9.2386 10.7125 10.7125 12.1048 12.1048 12.8152 12.8152 12.9444 12.9444 13.6655 13.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003 0.3145 ( 3916 PWs) bands (ev): -45.9841 -45.9841 -22.6564 -22.6564 -22.0278 -22.0278 -21.9668 -21.9668 0.1238 0.1238 5.0250 5.0250 7.0926 7.0926 8.7242 8.7242 9.2966 9.2966 10.2907 10.2907 11.6250 11.6250 12.9887 12.9887 13.2459 13.2459 13.9515 13.9515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3925 PWs) bands (ev): -45.9805 -45.9805 -22.6679 -22.6679 -22.0442 -22.0442 -21.9729 -21.9729 1.1023 1.1023 4.2045 4.2045 7.1970 7.1970 7.9039 7.9039 9.7682 9.7682 10.0680 10.0680 11.2455 11.2455 13.2518 13.2518 13.3898 13.3898 13.9079 13.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9736 -21.9736 2.4661 2.4661 2.7044 2.7044 6.4152 6.4152 8.4900 8.4900 9.9881 9.9881 10.8401 10.8401 10.9553 10.9553 13.1174 13.1174 13.2712 13.2712 14.1804 14.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2102 0.2102 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3003-0.7338 ( 3927 PWs) bands (ev): -45.9806 -45.9806 -22.6678 -22.6678 -22.0441 -22.0441 -21.9730 -21.9730 1.4297 1.4297 3.8352 3.8352 5.5699 5.5699 9.4778 9.4778 10.3972 10.3972 10.5557 10.5557 11.6067 11.6067 12.6606 12.6606 13.3002 13.3002 13.4205 13.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6563 -22.6563 -22.0276 -22.0276 -21.9669 -21.9669 0.4555 0.4555 3.7303 3.7303 6.9316 6.9316 9.6801 9.6801 10.3615 10.3615 11.0464 11.0464 11.6321 11.6321 12.0570 12.0570 12.7519 12.7519 14.3761 14.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3909 PWs) bands (ev): -45.9878 -45.9878 -22.6463 -22.6463 -22.0186 -22.0186 -21.9515 -21.9515 -0.2064 -0.2064 3.4624 3.4624 8.9035 8.9035 9.3240 9.3240 10.6280 10.6280 10.8223 10.8223 11.8826 11.8826 11.9099 11.9099 12.8284 12.8284 13.9832 13.9832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4959 0.4959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.0373 ( 3917 PWs) bands (ev): -45.9856 -45.9856 -22.6531 -22.6531 -22.0290 -22.0290 -21.9555 -21.9555 0.2224 0.2224 3.8162 3.8162 6.6307 6.6307 9.8823 9.8823 10.3639 10.3639 11.1694 11.1694 12.0028 12.0028 12.2597 12.2597 13.3252 13.3252 14.2436 14.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3915 PWs) bands (ev): -45.9841 -45.9841 -22.6567 -22.6567 -22.0283 -22.0283 -21.9670 -21.9670 0.3630 0.3630 4.2994 4.2994 6.7878 6.7878 9.1314 9.1314 9.6061 9.6061 10.7783 10.7783 11.7153 11.7153 12.5479 12.5479 12.8957 12.8957 14.4793 14.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657 0.3820 ( 3909 PWs) bands (ev): -45.9805 -45.9805 -22.6658 -22.6658 -22.0293 -22.0293 -21.9900 -21.9900 0.9110 0.9110 4.9150 4.9150 7.3111 7.3111 7.4303 7.4303 9.2032 9.2032 10.3234 10.3234 11.2139 11.2139 12.7044 12.7044 13.0132 13.0132 14.2650 14.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3901 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0005 -22.0005 1.8691 1.8691 4.4758 4.4758 6.8979 6.8979 8.2442 8.2442 8.3578 8.3578 10.1819 10.1819 10.8190 10.8190 12.7071 12.7071 13.0731 13.0731 13.9184 13.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.8760 ( 3907 PWs) bands (ev): -45.9755 -45.9755 -22.6807 -22.6807 -22.0482 -22.0482 -22.0014 -22.0014 3.0450 3.0450 3.2368 3.2368 6.7064 6.7064 8.3762 8.3762 9.1559 9.1559 10.0496 10.0496 10.3551 10.3551 12.2471 12.2471 13.2106 13.2106 13.5382 13.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9770 -45.9770 -22.6757 -22.6757 -22.0397 -22.0397 -22.0009 -22.0009 1.9060 1.9060 4.3197 4.3197 6.1904 6.1904 8.7100 8.7100 9.7390 9.7390 10.1753 10.1753 10.6880 10.6880 11.9666 11.9666 12.6935 12.6935 12.9946 12.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1657-0.4566 ( 3902 PWs) bands (ev): -45.9806 -45.9806 -22.6652 -22.6652 -22.0278 -22.0278 -21.9904 -21.9904 1.0227 1.0227 4.0674 4.0674 7.5353 7.5353 7.7842 7.7842 10.4426 10.4426 11.1160 11.1160 11.1740 11.1740 12.0660 12.0660 12.4816 12.4816 12.5840 12.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6563 -22.6563 -22.0276 -22.0276 -21.9669 -21.9669 0.4555 0.4555 3.7303 3.7303 6.9316 6.9316 9.6801 9.6801 10.3615 10.3615 11.0464 11.0464 11.6321 11.6321 12.0570 12.0570 12.7519 12.7519 14.3761 14.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9820 -45.9820 -22.6651 -22.6651 -22.0464 -22.0464 -21.9608 -21.9608 1.2863 1.2863 3.6377 3.6377 5.4452 5.4452 9.2489 9.2489 10.3180 10.3180 11.1741 11.1741 12.1405 12.1405 12.6102 12.6102 13.8381 13.8381 14.5376 14.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9805 -45.9805 -22.6682 -22.6682 -22.0446 -22.0446 -21.9731 -21.9731 1.4945 1.4945 3.7538 3.7538 5.8481 5.8481 9.0900 9.0900 9.6018 9.6018 10.9728 10.9728 11.5625 11.5625 12.7147 12.7147 12.9125 12.9125 14.1335 14.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0007 -22.0007 2.0722 2.0722 4.1750 4.1750 6.4980 6.4980 8.0243 8.0243 9.0852 9.0852 10.5241 10.5241 10.8795 10.8795 12.2469 12.2469 12.8099 12.8099 13.5126 13.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563 0.5820 ( 3921 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0431 -22.0431 -22.0202 -22.0202 3.0020 3.0020 4.6062 4.6062 6.1435 6.1435 7.6754 7.6754 8.9785 8.9785 9.9202 9.9202 10.0525 10.0525 12.0027 12.0027 12.9465 12.9465 13.5999 13.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9720 -45.9720 -22.6895 -22.6895 -22.0487 -22.0487 -22.0229 -22.0229 3.6884 3.6884 4.3319 4.3319 6.4711 6.4711 7.2675 7.2675 8.8790 8.8790 9.4031 9.4031 10.0572 10.0572 11.7290 11.7290 13.1324 13.1324 13.6459 13.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9735 -45.9735 -22.6851 -22.6851 -22.0417 -22.0417 -22.0210 -22.0210 2.7006 2.7006 4.8612 4.8612 6.5642 6.5642 7.7908 7.7908 8.4830 8.4830 9.9240 9.9240 10.1440 10.1440 11.6991 11.6991 12.9738 12.9738 13.2087 13.2087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9770 -45.9770 -22.6757 -22.6757 -22.0397 -22.0397 -22.0009 -22.0009 1.9060 1.9060 4.3197 4.3197 6.1904 6.1904 8.7100 8.7100 9.7390 9.7390 10.1753 10.1753 10.6880 10.6880 11.9666 11.9666 12.6935 12.6935 12.9946 12.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9563-0.2566 ( 3927 PWs) bands (ev): -45.9806 -45.9806 -22.6678 -22.6678 -22.0441 -22.0441 -21.9730 -21.9730 1.4297 1.4297 3.8352 3.8352 5.5699 5.5699 9.4778 9.4778 10.3972 10.3972 10.5557 10.5557 11.6067 11.6067 12.6606 12.6606 13.3002 13.3002 13.4205 13.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3911 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0542 -22.0542 -21.9614 -21.9614 2.1406 2.1406 2.6387 2.6387 6.3430 6.3430 8.5166 8.5166 9.8150 9.8150 11.1224 11.1224 11.9356 11.9356 12.9659 12.9659 13.7502 13.7502 14.1664 14.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3923 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.2126 2.2126 2.9266 2.9266 6.5953 6.5953 8.4706 8.4706 9.8731 9.8731 10.5804 10.5804 11.5574 11.5574 12.9824 12.9824 13.1373 13.1373 13.6934 13.6934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3923 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0480 -22.0480 -22.0014 -22.0014 2.6738 2.6738 3.5694 3.5694 6.8868 6.8868 8.4980 8.4980 8.9686 8.9686 10.1714 10.1714 10.5780 10.5780 11.8449 11.8449 13.0446 13.0446 13.4311 13.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0486 -22.0486 -22.0229 -22.0229 3.4504 3.4504 4.5529 4.5529 6.4246 6.4246 7.5059 7.5059 8.9079 8.9079 9.2277 9.2277 10.2317 10.2317 11.6264 11.6264 13.1399 13.1399 13.5881 13.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3898 PWs) bands (ev): -45.9706 -45.9706 -22.6935 -22.6935 -22.0531 -22.0531 -22.0271 -22.0271 4.1107 4.1107 5.6330 5.6330 5.7433 5.7433 6.1293 6.1293 8.7538 8.7538 9.7469 9.7469 10.0805 10.0805 11.0148 11.0148 13.6307 13.6307 13.8225 13.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9720 -45.9720 -22.6895 -22.6895 -22.0487 -22.0487 -22.0229 -22.0229 3.6884 3.6884 4.3319 4.3319 6.4711 6.4711 7.2675 7.2675 8.8790 8.8790 9.4031 9.4031 10.0572 10.0572 11.7290 11.7290 13.1324 13.1324 13.6459 13.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9755 -45.9755 -22.6807 -22.6807 -22.0482 -22.0482 -22.0014 -22.0014 3.0450 3.0450 3.2368 3.2368 6.7064 6.7064 8.3762 8.3762 9.1559 9.1559 10.0496 10.0496 10.3551 10.3551 12.2471 12.2471 13.2106 13.2106 13.5382 13.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9737 -21.9737 2.4661 2.4661 2.7044 2.7044 6.4152 6.4152 8.4900 8.4900 9.9881 9.9881 10.8401 10.8401 10.9553 10.9553 13.1174 13.1174 13.2712 13.2712 14.1804 14.1804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2102 0.2102 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.0662 ( 3923 PWs) bands (ev): -45.9820 -45.9820 -22.6646 -22.6646 -22.0457 -22.0457 -21.9606 -21.9606 0.7492 0.7492 4.2196 4.2196 7.3961 7.3961 7.8172 7.8172 9.4079 9.4079 11.2463 11.2463 11.4832 11.4832 13.1808 13.1808 13.3352 13.3352 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9806 -45.9806 -22.6673 -22.6673 -22.0432 -22.0432 -21.9728 -21.9728 0.8300 0.8300 4.5815 4.5815 7.4845 7.4845 7.9433 7.9433 9.4709 9.4709 10.7697 10.7697 10.9756 10.9756 13.1528 13.1528 13.4113 13.4113 13.7026 13.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374 0.3531 ( 3924 PWs) bands (ev): -45.9771 -45.9771 -22.6753 -22.6753 -22.0390 -22.0390 -22.0007 -22.0007 1.3423 1.3423 5.2752 5.2752 7.3062 7.3062 7.9856 7.9856 9.2458 9.2458 9.6830 9.6830 10.4906 10.4906 12.7265 12.7265 13.2953 13.2953 13.5105 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3917 PWs) bands (ev): -45.9735 -45.9735 -22.6848 -22.6848 -22.0413 -22.0413 -22.0208 -22.0208 2.2547 2.2547 5.9991 5.9991 6.3671 6.3671 7.6251 7.6251 8.8714 8.8714 8.9913 8.9913 10.5433 10.5433 12.1895 12.1895 13.1078 13.1078 13.3197 13.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0486 -22.0486 -22.0229 -22.0229 3.4504 3.4504 4.5529 4.5529 6.4246 6.4246 7.5059 7.5059 8.9079 8.9079 9.2277 9.2277 10.2317 10.2317 11.6264 11.6264 13.1399 13.1399 13.5881 13.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3921 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0431 -22.0431 -22.0202 -22.0202 3.0020 3.0020 4.6062 4.6062 6.1435 6.1435 7.6754 7.6754 8.9785 8.9785 9.9202 9.9202 10.0525 10.0525 12.0027 12.0027 12.9465 12.9465 13.5999 13.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3901 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0005 -22.0005 1.8691 1.8691 4.4758 4.4758 6.8979 6.8979 8.2442 8.2442 8.3578 8.3578 10.1819 10.1819 10.8190 10.8190 12.7071 12.7071 13.0731 13.0731 13.9184 13.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5374-0.2759 ( 3925 PWs) bands (ev): -45.9805 -45.9805 -22.6679 -22.6679 -22.0442 -22.0442 -21.9730 -21.9730 1.1023 1.1023 4.2045 4.2045 7.1970 7.1970 7.9039 7.9039 9.7682 9.7682 10.0680 10.0680 11.2455 11.2455 13.2518 13.2518 13.3898 13.3898 13.9079 13.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9820 -45.9820 -22.6648 -22.6648 -22.0459 -22.0459 -21.9606 -21.9606 0.8823 0.8823 4.0429 4.0429 6.6894 6.6894 8.0968 8.0968 9.9773 9.9773 11.1337 11.1337 11.7741 11.7741 13.0973 13.0973 13.6873 13.6873 13.8859 13.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9806 -45.9806 -22.6674 -22.6674 -22.0434 -22.0434 -21.9728 -21.9728 0.9006 0.9006 4.4696 4.4696 7.1255 7.1255 8.0344 8.0344 9.8387 9.8387 10.7451 10.7451 11.0814 11.0814 13.0387 13.0387 13.2839 13.2839 13.8737 13.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920 0.3055 ( 3924 PWs) bands (ev): -45.9771 -45.9771 -22.6753 -22.6753 -22.0390 -22.0390 -22.0007 -22.0007 1.3423 1.3423 5.2752 5.2752 7.3062 7.3062 7.9856 7.9856 9.2458 9.2458 9.6830 9.6830 10.4906 10.4906 12.7265 12.7265 13.2953 13.2953 13.5105 13.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9735 -45.9735 -22.6848 -22.6848 -22.0413 -22.0413 -22.0208 -22.0208 2.1819 2.1819 6.3305 6.3305 6.5495 6.5495 7.0946 7.0946 8.8427 8.8427 9.0704 9.0704 10.6921 10.6921 12.7280 12.7280 13.1614 13.1614 13.2051 13.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.9525 ( 3929 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0485 -22.0485 -22.0229 -22.0229 3.3092 3.3092 4.7205 4.7205 6.3998 6.3998 7.7957 7.7957 8.2903 8.2903 9.4129 9.4129 10.5429 10.5429 11.8786 11.8786 13.1661 13.1661 13.3361 13.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0431 -22.0431 -22.0203 -22.0203 3.2155 3.2155 4.2497 4.2497 6.1761 6.1761 7.4796 7.4796 9.6060 9.6060 9.8525 9.8525 10.1498 10.1498 11.6202 11.6202 12.8659 12.8659 13.2476 13.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0007 -22.0007 2.0722 2.0722 4.1750 4.1750 6.4980 6.4980 8.0243 8.0243 9.0852 9.0852 10.5241 10.5241 10.8795 10.8795 12.2469 12.2469 12.8099 12.8099 13.5126 13.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4920-0.3235 ( 3918 PWs) bands (ev): -45.9805 -45.9805 -22.6681 -22.6681 -22.0444 -22.0444 -21.9731 -21.9731 1.2813 1.2813 3.9723 3.9723 6.4591 6.4591 8.4261 8.4261 9.7134 9.7134 10.6366 10.6366 11.3352 11.3352 13.0314 13.0314 13.0956 13.0956 14.1230 14.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9856 -45.9856 -22.6528 -22.6528 -22.0285 -22.0285 -21.9554 -21.9554 -0.0333 -0.0333 4.5009 4.5009 6.8500 6.8500 9.1214 9.1214 10.2574 10.2574 10.9982 10.9982 11.9396 11.9396 12.5858 12.5858 13.5811 13.5811 13.7343 13.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9842 -45.9842 -22.6557 -22.6557 -22.0265 -22.0265 -21.9667 -21.9667 -0.0113 -0.0113 5.0761 5.0761 7.2357 7.2357 8.7961 8.7961 9.9617 9.9617 10.3382 10.3382 11.4056 11.4056 12.8918 12.8918 13.1203 13.1203 14.0176 14.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9806 -45.9806 -22.6646 -22.6646 -22.0266 -22.0266 -21.9903 -21.9903 0.4500 0.4500 5.8813 5.8813 7.3494 7.3494 8.3088 8.3088 8.7996 8.7996 10.4477 10.4477 10.5269 10.5269 12.9781 12.9781 13.0736 13.0736 13.9175 13.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9771 -45.9771 -22.6753 -22.6753 -22.0390 -22.0390 -22.0007 -22.0007 1.3423 1.3423 5.2752 5.2752 7.3062 7.3062 7.9856 7.9856 9.2458 9.2458 9.6830 9.6830 10.4906 10.4906 12.7265 12.7265 13.2953 13.2953 13.5105 13.5105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0480 -22.0480 -22.0013 -22.0013 2.6082 2.6082 3.6567 3.6567 6.7533 6.7533 8.8331 8.8331 8.9431 8.9431 10.1422 10.1422 10.3321 10.3321 12.2475 12.2475 12.7700 12.7700 13.4209 13.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9770 -45.9770 -22.6763 -22.6763 -22.0409 -22.0409 -22.0007 -22.0007 2.2464 2.2464 3.9708 3.9708 6.1976 6.1976 7.9136 7.9136 9.6734 9.6734 10.7924 10.7924 11.0254 11.0254 12.0294 12.0294 12.5491 12.5491 12.9665 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8984 0.8984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2825-0.5428 ( 3916 PWs) bands (ev): -45.9805 -45.9805 -22.6660 -22.6660 -22.0296 -22.0296 -21.9901 -21.9901 1.1371 1.1371 4.3832 4.3832 7.0246 7.0246 7.2959 7.2959 10.1704 10.1704 10.5442 10.5442 11.3600 11.3600 12.2896 12.2896 12.6696 12.6696 13.8908 13.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3915 PWs) bands (ev): -45.9841 -45.9841 -22.6567 -22.6567 -22.0283 -22.0283 -21.9670 -21.9670 0.3630 0.3630 4.2994 4.2994 6.7878 6.7878 9.1314 9.1314 9.6061 9.6061 10.7783 10.7783 11.7153 11.7153 12.5479 12.5479 12.8957 12.8957 14.4793 14.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.1331 ( 3907 PWs) bands (ev): -45.9892 -45.9892 -22.6425 -22.6425 -22.0171 -22.0171 -21.9424 -21.9424 -0.5142 -0.5142 3.6635 3.6635 8.7983 8.7983 9.7640 9.7640 10.3566 10.3566 10.9566 10.9566 12.1854 12.1854 12.4148 12.4148 13.1194 13.1194 13.2051 13.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3927 PWs) bands (ev): -45.9878 -45.9878 -22.6458 -22.6458 -22.0179 -22.0179 -21.9514 -21.9514 -0.4813 -0.4813 4.2658 4.2658 8.8489 8.8489 9.2835 9.2835 9.6916 9.6916 10.5614 10.5614 11.9501 11.9501 12.6086 12.6086 12.9616 12.9616 13.8037 13.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9842 -45.9842 -22.6557 -22.6557 -22.0265 -22.0265 -21.9667 -21.9667 -0.0113 -0.0113 5.0761 5.0761 7.2357 7.2357 8.7961 8.7961 9.9617 9.9617 10.3382 10.3382 11.4056 11.4056 12.8918 12.8918 13.1203 13.1203 14.0176 14.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9806 -45.9806 -22.6674 -22.6674 -22.0434 -22.0434 -21.9728 -21.9728 0.9006 0.9006 4.4696 4.4696 7.1255 7.1255 8.0344 8.0344 9.8387 9.8387 10.7451 10.7451 11.0814 11.0814 13.0387 13.0387 13.2839 13.2839 13.8737 13.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0731-0.9718 ( 3923 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.2126 2.2126 2.9266 2.9266 6.5953 6.5953 8.4706 8.4706 9.8731 9.8731 10.5804 10.5804 11.5574 11.5574 12.9824 12.9824 13.1373 13.1373 13.6934 13.6934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9805 -45.9805 -22.6683 -22.6683 -22.0447 -22.0447 -21.9732 -21.9732 1.5978 1.5978 3.6604 3.6604 5.6166 5.6166 9.4499 9.4499 9.5476 9.5476 10.9506 10.9506 11.7688 11.7688 12.6060 12.6060 12.8401 12.8401 14.0336 14.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6569 -22.6569 -22.0286 -22.0286 -21.9671 -21.9671 0.5698 0.5698 3.8218 3.8218 6.6096 6.6096 9.0544 9.0544 10.2423 10.2423 11.2969 11.2969 11.6637 11.6637 12.1454 12.1454 12.5690 12.5690 14.9984 14.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9877 -45.9877 -22.6467 -22.6467 -22.0194 -22.0194 -21.9516 -21.9516 -0.1464 -0.1464 3.5227 3.5227 8.5681 8.5681 8.9599 8.9599 10.3018 10.3018 11.1594 11.1594 11.8602 11.8602 12.3124 12.3124 12.6574 12.6574 14.0634 14.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3902 PWs) bands (ev): -45.9907 -45.9907 -22.6388 -22.6388 -22.0147 -22.0147 -21.9346 -21.9346 -0.5785 -0.5785 3.1024 3.1024 10.0968 10.0968 10.1238 10.1238 10.4296 10.4296 11.2812 11.2812 11.9880 11.9880 12.5301 12.5301 12.7352 12.7352 12.8089 12.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3907 PWs) bands (ev): -45.9892 -45.9892 -22.6425 -22.6425 -22.0171 -22.0171 -21.9424 -21.9424 -0.5142 -0.5142 3.6635 3.6635 8.7983 8.7983 9.7640 9.7640 10.3566 10.3566 10.9566 10.9566 12.1854 12.1854 12.4148 12.4148 13.1194 13.1194 13.2051 13.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9856 -45.9856 -22.6528 -22.6528 -22.0285 -22.0285 -21.9553 -21.9553 -0.0333 -0.0333 4.5009 4.5009 6.8500 6.8500 9.1214 9.1214 10.2574 10.2574 10.9982 10.9982 11.9396 11.9396 12.5859 12.5859 13.5811 13.5811 13.7343 13.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9820 -45.9820 -22.6648 -22.6648 -22.0459 -22.0459 -21.9606 -21.9606 0.8823 0.8823 4.0429 4.0429 6.6894 6.6894 8.0968 8.0968 9.9773 9.9773 11.1337 11.1337 11.7741 11.7741 13.0973 13.0973 13.6873 13.6873 13.8859 13.8859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0543 -22.0543 -21.9614 -21.9614 2.1992 2.1992 2.5524 2.5524 6.5875 6.5875 8.0407 8.0407 10.0257 10.0257 11.1089 11.1089 12.0048 12.0048 13.1007 13.1007 13.8449 13.8449 14.1503 14.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9820 -45.9820 -22.6651 -22.6651 -22.0464 -22.0464 -21.9608 -21.9608 1.2863 1.2863 3.6377 3.6377 5.4452 5.4452 9.2489 9.2489 10.3180 10.3180 11.1741 11.1741 12.1405 12.1405 12.6102 12.6102 13.8381 13.8381 14.5378 14.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9856 -45.9856 -22.6533 -22.6533 -22.0293 -22.0293 -21.9555 -21.9555 0.3493 0.3493 3.5384 3.5384 6.5512 6.5512 10.2550 10.2550 10.3808 10.3808 11.2107 11.2107 12.0203 12.0203 12.0755 12.0755 13.1616 13.1616 14.9239 14.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9892 -45.9892 -22.6429 -22.6429 -22.0177 -22.0177 -21.9425 -21.9425 -0.2748 -0.2748 3.0636 3.0636 8.7293 8.7293 10.2509 10.2509 10.7954 10.7954 11.2620 11.2620 11.6631 11.6631 12.0910 12.0910 12.9026 12.9026 13.7101 13.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8763 0.8763 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 ( 3910 PWs) bands (ev): -45.9892 -45.9892 -22.6429 -22.6429 -22.0177 -22.0177 -21.9425 -21.9425 -0.2748 -0.2748 3.0636 3.0636 8.7293 8.7293 10.2509 10.2509 10.7954 10.7954 11.2620 11.2620 11.6631 11.6631 12.0910 12.0910 12.9026 12.9026 13.7101 13.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8763 0.8763 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 ( 3919 PWs) bands (ev): -45.9877 -45.9877 -22.6467 -22.6467 -22.0194 -22.0194 -21.9516 -21.9516 -0.1464 -0.1464 3.5227 3.5227 8.5681 8.5681 8.9599 8.9599 10.3018 10.3018 11.1594 11.1594 11.8602 11.8602 12.3124 12.3124 12.6574 12.6574 14.0634 14.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3915 PWs) bands (ev): -45.9841 -45.9841 -22.6567 -22.6567 -22.0283 -22.0283 -21.9670 -21.9670 0.3630 0.3630 4.2994 4.2994 6.7878 6.7878 9.1314 9.1314 9.6061 9.6061 10.7783 10.7783 11.7153 11.7153 12.5479 12.5479 12.8957 12.8957 14.4793 14.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297 0.5537 ( 3918 PWs) bands (ev): -45.9805 -45.9805 -22.6681 -22.6681 -22.0444 -22.0444 -21.9730 -21.9730 1.2813 1.2813 3.9723 3.9723 6.4591 6.4591 8.4261 8.4261 9.7134 9.7134 10.6366 10.6366 11.3352 11.3352 13.0314 13.0314 13.0956 13.0956 14.1230 14.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9736 -21.9736 2.5007 2.5007 2.6207 2.6207 6.8637 6.8637 7.8286 7.8286 10.1094 10.1094 10.8903 10.8903 11.2391 11.2391 12.8253 12.8253 13.2029 13.2029 14.2069 14.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3297-0.7043 ( 3919 PWs) bands (ev): -45.9806 -45.9806 -22.6678 -22.6678 -22.0440 -22.0440 -21.9730 -21.9730 1.3182 1.3182 3.9547 3.9547 5.7842 5.7842 9.1320 9.1320 10.4587 10.4587 10.5949 10.5949 11.5976 11.5976 12.7537 12.7537 12.7737 12.7737 13.9982 13.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6563 -22.6563 -22.0276 -22.0276 -21.9669 -21.9669 0.4555 0.4555 3.7303 3.7303 6.9316 6.9316 9.6801 9.6801 10.3615 10.3615 11.0464 11.0464 11.6321 11.6321 12.0570 12.0570 12.7519 12.7519 14.3761 14.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3906 PWs) bands (ev): -45.9878 -45.9878 -22.6464 -22.6464 -22.0189 -22.0189 -21.9515 -21.9515 -0.0680 -0.0680 3.1458 3.1458 8.9238 8.9238 9.2445 9.2445 11.1872 11.1872 11.3585 11.3585 11.4215 11.4215 11.5844 11.5844 12.6984 12.6984 14.2490 14.2490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9856 -45.9856 -22.6533 -22.6533 -22.0292 -22.0292 -21.9555 -21.9555 0.3493 0.3493 3.5384 3.5384 6.5512 6.5512 10.2550 10.2550 10.3808 10.3808 11.2107 11.2107 12.0203 12.0203 12.0755 12.0755 13.1616 13.1616 14.9239 14.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6569 -22.6569 -22.0286 -22.0286 -21.9671 -21.9671 0.5698 0.5698 3.8218 3.8218 6.6095 6.6095 9.0544 9.0544 10.2423 10.2423 11.2969 11.2969 11.6637 11.6637 12.1454 12.1454 12.5690 12.5690 14.9984 14.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3916 PWs) bands (ev): -45.9805 -45.9805 -22.6660 -22.6660 -22.0296 -22.0296 -21.9901 -21.9901 1.1371 1.1371 4.3832 4.3832 7.0246 7.0246 7.2959 7.2959 10.1704 10.1704 10.5442 10.5442 11.3600 11.3600 12.2896 12.2896 12.6696 12.6696 13.8908 13.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9770 -45.9770 -22.6762 -22.6762 -22.0408 -22.0408 -22.0006 -22.0006 2.0722 2.0722 4.1750 4.1750 6.4980 6.4980 8.0243 8.0243 9.0852 9.0852 10.5241 10.5241 10.8795 10.8795 12.2469 12.2469 12.8099 12.8099 13.5126 13.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1203-0.9236 ( 3913 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0482 -22.0482 -22.0014 -22.0014 2.8476 2.8476 3.3859 3.3859 7.0023 7.0023 8.1479 8.1479 9.0364 9.0364 10.1956 10.1956 10.6636 10.6636 11.7250 11.7250 13.0601 13.0601 13.6398 13.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9770 -45.9770 -22.6756 -22.6756 -22.0395 -22.0395 -22.0008 -22.0008 1.7078 1.7078 4.6094 4.6094 6.4492 6.4492 8.6534 8.6534 9.5140 9.5140 10.0402 10.0402 10.6781 10.6781 11.7207 11.7207 12.8075 12.8075 13.5222 13.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3905 PWs) bands (ev): -45.9806 -45.9806 -22.6651 -22.6651 -22.0276 -22.0276 -21.9904 -21.9904 0.9002 0.9002 4.3346 4.3346 7.5013 7.5013 7.9169 7.9169 10.4577 10.4577 10.6125 10.6125 10.9712 10.9712 12.1942 12.1942 12.2646 12.2646 13.3727 13.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6563 -22.6563 -22.0276 -22.0276 -21.9669 -21.9669 0.4555 0.4555 3.7303 3.7303 6.9316 6.9316 9.6801 9.6801 10.3615 10.3615 11.0464 11.0464 11.6321 11.6321 12.0570 12.0570 12.7519 12.7519 14.3761 14.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9820 -45.9820 -22.6651 -22.6651 -22.0464 -22.0464 -21.9608 -21.9608 1.2863 1.2863 3.6377 3.6377 5.4452 5.4452 9.2489 9.2489 10.3180 10.3180 11.1741 11.1741 12.1405 12.1405 12.6102 12.6102 13.8381 13.8381 14.5376 14.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9805 -45.9805 -22.6683 -22.6683 -22.0447 -22.0447 -21.9732 -21.9732 1.5978 1.5978 3.6604 3.6604 5.6166 5.6166 9.4499 9.4499 9.5476 9.5476 10.9506 10.9506 11.7688 11.7688 12.6060 12.6060 12.8401 12.8401 14.0336 14.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9770 -45.9770 -22.6763 -22.6763 -22.0409 -22.0409 -22.0007 -22.0007 2.2464 2.2464 3.9708 3.9708 6.1976 6.1976 7.9136 7.9136 9.6734 9.6734 10.7924 10.7924 11.0254 11.0254 12.0294 12.0294 12.5491 12.5491 12.9665 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8984 0.8984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9109 0.5344 ( 3916 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0431 -22.0431 -22.0203 -22.0203 3.2155 3.2155 4.2497 4.2497 6.1761 6.1761 7.4796 7.4796 9.6060 9.6060 9.8525 9.8525 10.1498 10.1498 11.6202 11.6202 12.8659 12.8659 13.2476 13.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0486 -22.0486 -22.0229 -22.0229 3.4504 3.4504 4.5529 4.5529 6.4247 6.4247 7.5059 7.5059 8.9079 8.9079 9.2276 9.2276 10.2317 10.2317 11.6264 11.6264 13.1399 13.1399 13.5881 13.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9735 -45.9735 -22.6849 -22.6849 -22.0415 -22.0415 -22.0209 -22.0209 2.4529 2.4529 5.3522 5.3522 6.4609 6.4609 7.9748 7.9748 8.5463 8.5463 9.4962 9.4962 10.2190 10.2190 11.7386 11.7386 13.0161 13.0161 13.3697 13.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9770 -45.9770 -22.6756 -22.6756 -22.0395 -22.0395 -22.0009 -22.0009 1.7078 1.7078 4.6094 4.6094 6.4492 6.4492 8.6534 8.6534 9.5140 9.5140 10.0402 10.0402 10.6781 10.6781 11.7207 11.7207 12.8075 12.8075 13.5222 13.5222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9806 -45.9806 -22.6678 -22.6678 -22.0439 -22.0439 -21.9730 -21.9730 1.3182 1.3182 3.9547 3.9547 5.7842 5.7842 9.1320 9.1320 10.4587 10.4587 10.5949 10.5949 11.5976 11.5976 12.7537 12.7537 12.7737 12.7737 13.9982 13.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3930 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0542 -22.0542 -21.9614 -21.9614 2.1992 2.1992 2.5524 2.5524 6.5875 6.5875 8.0407 8.0407 10.0257 10.0257 11.1089 11.1089 12.0048 12.0048 13.1007 13.1007 13.8449 13.8449 14.1503 14.1503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3923 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.2126 2.2126 2.9266 2.9266 6.5953 6.5953 8.4706 8.4706 9.8731 9.8731 10.5804 10.5804 11.5574 11.5574 12.9824 12.9824 13.1373 13.1373 13.6934 13.6934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0480 -22.0480 -22.0014 -22.0014 2.6082 2.6082 3.6567 3.6567 6.7533 6.7533 8.8331 8.8331 8.9431 8.9431 10.1422 10.1422 10.3321 10.3321 12.2475 12.2475 12.7700 12.7700 13.4209 13.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3929 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0485 -22.0485 -22.0229 -22.0229 3.3092 3.3092 4.7205 4.7205 6.3998 6.3998 7.7957 7.7957 8.2903 8.2903 9.4129 9.4129 10.5429 10.5429 11.8786 11.8786 13.1661 13.1661 13.3361 13.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9706 -45.9706 -22.6935 -22.6935 -22.0530 -22.0530 -22.0270 -22.0270 3.8728 3.8728 5.7915 5.7915 6.0281 6.0281 6.1283 6.1283 8.3654 8.3654 9.5787 9.5787 10.5285 10.5285 11.4073 11.4073 13.4473 13.4473 13.6321 13.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0486 -22.0486 -22.0229 -22.0229 3.4504 3.4504 4.5529 4.5529 6.4246 6.4246 7.5059 7.5059 8.9079 8.9079 9.2277 9.2277 10.2317 10.2317 11.6264 11.6264 13.1399 13.1399 13.5881 13.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0481 -22.0481 -22.0014 -22.0014 2.8476 2.8476 3.3859 3.3859 7.0023 7.0023 8.1479 8.1479 9.0364 9.0364 10.1956 10.1956 10.6636 10.6636 11.7250 11.7250 13.0601 13.0601 13.6398 13.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0523 -22.0523 -21.9737 -21.9737 2.5007 2.5007 2.6207 2.6207 6.8637 6.8637 7.8286 7.8286 10.1094 10.1094 10.8903 10.8903 11.2392 11.2392 12.8253 12.8253 13.2029 13.2029 14.2069 14.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560 0.1518 ( 3928 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0542 -22.0542 -21.9614 -21.9614 2.3228 2.3228 2.4022 2.4022 7.1282 7.1282 7.3396 7.3396 10.1602 10.1602 11.0990 11.0990 12.0767 12.0767 13.2162 13.2162 13.9726 13.9726 13.9809 13.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.3303 2.3303 2.7787 2.7787 6.9953 6.9953 7.7562 7.7562 10.0280 10.0280 10.8178 10.8178 11.5729 11.5729 12.6285 12.6285 13.1744 13.1744 14.1074 14.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5782 0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6560 0.5711 ( 3923 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0480 -22.0480 -22.0014 -22.0014 2.6738 2.6738 3.5694 3.5694 6.8868 6.8868 8.4980 8.4980 8.9686 8.9686 10.1714 10.1714 10.5780 10.5780 11.8449 11.8449 13.0446 13.0446 13.4311 13.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3929 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0485 -22.0485 -22.0229 -22.0229 3.3092 3.3092 4.7205 4.7205 6.3998 6.3998 7.7957 7.7957 8.2903 8.2903 9.4129 9.4129 10.5429 10.5429 11.8786 11.8786 13.1661 13.1661 13.3361 13.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3924 PWs) bands (ev): -45.9706 -45.9706 -22.6934 -22.6934 -22.0530 -22.0530 -22.0270 -22.0270 3.7868 3.7868 5.8121 5.8121 5.9889 5.9889 6.4467 6.4467 7.9745 7.9745 9.5131 9.5131 10.7642 10.7642 12.0453 12.0453 13.1012 13.1012 13.2418 13.2418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654 0.1421 ( 3926 PWs) bands (ev): -45.9820 -45.9820 -22.6650 -22.6650 -22.0462 -22.0462 -21.9607 -21.9607 1.1005 1.1005 3.8090 3.8090 5.9068 5.9068 8.7148 8.7148 10.2700 10.2700 11.1394 11.1394 12.0240 12.0240 12.8731 12.8731 13.8206 13.8206 14.1734 14.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9806 -45.9806 -22.6676 -22.6676 -22.0437 -22.0437 -21.9729 -21.9729 1.0903 1.0903 4.2150 4.2150 6.3717 6.3717 8.5256 8.5256 10.2844 10.2844 10.6929 10.6929 11.3770 11.3770 12.7295 12.7295 13.0090 13.0090 14.2632 14.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9770 -45.9770 -22.6754 -22.6754 -22.0392 -22.0392 -22.0008 -22.0008 1.4798 1.4798 4.9945 4.9945 6.8633 6.8633 8.5093 8.5093 9.1492 9.1492 9.8462 9.8462 10.5595 10.5595 12.1629 12.1629 13.0207 13.0207 13.6109 13.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3917 PWs) bands (ev): -45.9735 -45.9735 -22.6848 -22.6848 -22.0413 -22.0413 -22.0208 -22.0208 2.2547 2.2547 5.9991 5.9991 6.3671 6.3671 7.6251 7.6251 8.8714 8.8714 8.9913 8.9913 10.5433 10.5433 12.1895 12.1895 13.1078 13.1078 13.3197 13.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3929 PWs) bands (ev): -45.9720 -45.9720 -22.6894 -22.6894 -22.0485 -22.0485 -22.0229 -22.0229 3.3092 3.3092 4.7205 4.7205 6.3999 6.3999 7.7957 7.7957 8.2903 8.2903 9.4129 9.4129 10.5429 10.5429 11.8786 11.8786 13.1661 13.1661 13.3361 13.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9735 -45.9735 -22.6855 -22.6855 -22.0430 -22.0430 -22.0203 -22.0203 3.3326 3.3326 4.0972 4.0972 6.1898 6.1898 7.3487 7.3487 9.7459 9.7459 9.8246 9.8246 10.6274 10.6274 11.2357 11.2357 12.8407 12.8407 13.0422 13.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9770 -45.9770 -22.6763 -22.6763 -22.0409 -22.0409 -22.0007 -22.0007 2.2464 2.2464 3.9708 3.9708 6.1976 6.1976 7.9136 7.9136 9.6734 9.6734 10.7924 10.7924 11.0254 11.0254 12.0294 12.0294 12.5491 12.5491 12.9665 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8984 0.8984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8654-0.0675 ( 3912 PWs) bands (ev): -45.9805 -45.9805 -22.6682 -22.6682 -22.0446 -22.0446 -21.9731 -21.9731 1.4945 1.4945 3.7538 3.7538 5.8481 5.8481 9.0900 9.0900 9.6018 9.6018 10.9728 10.9728 11.5625 11.5625 12.7147 12.7147 12.9125 12.9125 14.1335 14.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3917 PWs) bands (ev): -45.9856 -45.9856 -22.6531 -22.6531 -22.0290 -22.0290 -21.9555 -21.9555 0.2224 0.2224 3.8162 3.8162 6.6307 6.6307 9.8823 9.8823 10.3639 10.3639 11.1694 11.1694 12.0028 12.0028 12.2597 12.2597 13.3252 13.3252 14.2436 14.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6560 -22.6560 -22.0271 -22.0271 -21.9668 -21.9668 0.2380 0.2380 4.2537 4.2537 7.0529 7.0529 9.4852 9.4852 10.1192 10.1192 10.6447 10.6447 11.5171 11.5171 12.3818 12.3818 12.9305 12.9305 14.4098 14.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3906 PWs) bands (ev): -45.9806 -45.9806 -22.6648 -22.6648 -22.0271 -22.0271 -21.9903 -21.9903 0.6531 0.6531 5.0072 5.0072 7.4230 7.4230 8.2868 8.2868 9.4919 9.4919 10.4927 10.4927 10.6852 10.6852 12.5536 12.5536 12.6129 12.6129 13.9612 13.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3912 PWs) bands (ev): -45.9770 -45.9770 -22.6754 -22.6754 -22.0392 -22.0392 -22.0008 -22.0008 1.4798 1.4798 4.9945 4.9945 6.8633 6.8633 8.5093 8.5093 9.1492 9.1492 9.8462 9.8462 10.5595 10.5595 12.1629 12.1629 13.0207 13.0207 13.6109 13.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3923 PWs) bands (ev): -45.9755 -45.9755 -22.6806 -22.6806 -22.0481 -22.0481 -22.0013 -22.0013 2.6738 2.6738 3.5694 3.5694 6.8868 6.8868 8.4980 8.4980 8.9686 8.9686 10.1714 10.1714 10.5780 10.5780 11.8449 11.8449 13.0446 13.0446 13.4311 13.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3913 PWs) bands (ev): -45.9770 -45.9770 -22.6763 -22.6763 -22.0409 -22.0409 -22.0007 -22.0007 2.2464 2.2464 3.9708 3.9708 6.1976 6.1976 7.9136 7.9136 9.6734 9.6734 10.7924 10.7924 11.0254 11.0254 12.0294 12.0294 12.5491 12.5491 12.9665 12.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8984 0.8984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0749-0.2868 ( 3932 PWs) bands (ev): -45.9805 -45.9805 -22.6661 -22.6661 -22.0297 -22.0297 -21.9901 -21.9901 1.2474 1.2474 4.1661 4.1661 6.8761 6.8761 7.2896 7.2896 10.6595 10.6595 10.7089 10.7089 11.4069 11.4069 12.1087 12.1087 12.4330 12.4330 13.6561 13.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6569 -22.6569 -22.0286 -22.0286 -21.9671 -21.9671 0.5698 0.5698 3.8218 3.8218 6.6095 6.6095 9.0544 9.0544 10.2423 10.2423 11.2969 11.2969 11.6637 11.6637 12.1454 12.1454 12.5690 12.5690 14.9984 14.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3910 PWs) bands (ev): -45.9892 -45.9892 -22.6429 -22.6429 -22.0177 -22.0177 -21.9425 -21.9425 -0.2748 -0.2748 3.0636 3.0636 8.7293 8.7293 10.2509 10.2509 10.7954 10.7954 11.2620 11.2620 11.6631 11.6631 12.0910 12.0910 12.9026 12.9026 13.7101 13.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8763 0.8763 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 ( 3909 PWs) bands (ev): -45.9878 -45.9878 -22.6463 -22.6463 -22.0186 -22.0186 -21.9515 -21.9515 -0.2064 -0.2064 3.4624 3.4624 8.9035 8.9035 9.3240 9.3240 10.6280 10.6280 10.8223 10.8223 11.8826 11.8826 11.9099 11.9099 12.8284 12.8284 13.9832 13.9832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4959 0.4959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843 0.5422 ( 3908 PWs) bands (ev): -45.9842 -45.9842 -22.6560 -22.6560 -22.0271 -22.0271 -21.9668 -21.9668 0.2380 0.2380 4.2537 4.2537 7.0529 7.0529 9.4851 9.4851 10.1192 10.1192 10.6447 10.6447 11.5171 11.5171 12.3818 12.3818 12.9305 12.9305 14.4098 14.4098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3914 PWs) bands (ev): -45.9806 -45.9806 -22.6676 -22.6676 -22.0437 -22.0437 -21.9729 -21.9729 1.0903 1.0903 4.2150 4.2150 6.3717 6.3717 8.5256 8.5256 10.2844 10.2844 10.6928 10.6928 11.3770 11.3770 12.7294 12.7294 13.0090 13.0090 14.2632 14.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3918 PWs) bands (ev): -45.9790 -45.9790 -22.6731 -22.6731 -22.0522 -22.0522 -21.9736 -21.9736 2.3303 2.3303 2.7787 2.7787 6.9953 6.9953 7.7562 7.7562 10.0280 10.0280 10.8178 10.8178 11.5729 11.5729 12.6284 12.6284 13.1744 13.1744 14.1074 14.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5782 0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2843-0.5061 ( 3912 PWs) bands (ev): -45.9805 -45.9805 -22.6682 -22.6682 -22.0446 -22.0446 -21.9731 -21.9731 1.4945 1.4945 3.7538 3.7538 5.8481 5.8481 9.0900 9.0900 9.6018 9.6018 10.9728 10.9728 11.5625 11.5625 12.7147 12.7147 12.9125 12.9125 14.1335 14.1335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3919 PWs) bands (ev): -45.9841 -45.9841 -22.6569 -22.6569 -22.0286 -22.0286 -21.9671 -21.9671 0.5698 0.5698 3.8218 3.8218 6.6096 6.6096 9.0544 9.0544 10.2423 10.2423 11.2969 11.2969 11.6637 11.6637 12.1454 12.1454 12.5690 12.5690 14.9984 14.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3920 PWs) bands (ev): -45.9877 -45.9877 -22.6469 -22.6469 -22.0197 -22.0197 -21.9516 -21.9516 -0.0118 -0.0118 3.2150 3.2150 8.5008 8.5008 8.9261 8.9261 11.0009 11.0009 11.4278 11.4278 11.6426 11.6426 11.7636 11.7636 12.6051 12.6051 14.4639 14.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3900 PWs) bands (ev): -45.9907 -45.9907 -22.6390 -22.6390 -22.0150 -22.0150 -21.9346 -21.9346 -0.4322 -0.4322 2.7696 2.7696 10.0856 10.0856 10.3298 10.3298 10.7375 10.7375 11.5383 11.5383 11.5947 11.5947 12.0969 12.0969 12.8133 12.8133 13.3080 13.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 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 ( 3910 PWs) bands (ev): -45.9892 -45.9892 -22.6429 -22.6429 -22.0177 -22.0177 -21.9425 -21.9425 -0.2748 -0.2748 3.0636 3.0636 8.7293 8.7293 10.2509 10.2509 10.7954 10.7954 11.2620 11.2620 11.6631 11.6631 12.0910 12.0910 12.9026 12.9026 13.7101 13.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8763 0.8763 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 ( 3917 PWs) bands (ev): -45.9856 -45.9856 -22.6531 -22.6531 -22.0290 -22.0290 -21.9555 -21.9555 0.2224 0.2224 3.8162 3.8162 6.6307 6.6307 9.8823 9.8823 10.3639 10.3639 11.1694 11.1694 12.0028 12.0028 12.2597 12.2597 13.3251 13.3251 14.2436 14.2436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3926 PWs) bands (ev): -45.9820 -45.9820 -22.6650 -22.6650 -22.0462 -22.0462 -21.9607 -21.9607 1.1005 1.1005 3.8090 3.8090 5.9068 5.9068 8.7148 8.7148 10.2700 10.2700 11.1394 11.1394 12.0240 12.0240 12.8731 12.8731 13.8206 13.8206 14.1735 14.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3928 PWs) bands (ev): -45.9805 -45.9805 -22.6703 -22.6703 -22.0543 -22.0543 -21.9614 -21.9614 2.3228 2.3228 2.4022 2.4022 7.1282 7.1282 7.3396 7.3396 10.1602 10.1602 11.0990 11.0990 12.0767 12.0767 13.2162 13.2162 13.9726 13.9726 13.9809 13.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.8220 ev ! total energy = -138.27449636 Ry Harris-Foulkes estimate = -138.27449636 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.35346395 Ry hartree contribution = 32.55784984 Ry xc contribution = -26.60281676 Ry ewald contribution = -93.87593076 Ry smearing contrib. (-TS) = -0.00013473 Ry convergence has been achieved in 8 iterations Writing output data file TiSi2.save init_run : 4.00s CPU 4.22s WALL ( 1 calls) electrons : 146.15s CPU 149.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 3.66s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 127.01s CPU 129.67s WALL ( 9 calls) sum_band : 18.78s CPU 18.93s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.35s CPU 0.36s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.40s WALL ( 4940 calls) cegterg : 119.25s CPU 121.06s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 4.63s CPU 4.70s WALL ( 2340 calls) addusdens : 0.13s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 82.38s CPU 83.82s WALL ( 11243 calls) s_psi : 2.72s CPU 2.72s WALL ( 11243 calls) g_psi : 0.19s CPU 0.19s WALL ( 8643 calls) cdiaghg : 28.27s CPU 28.92s WALL ( 10723 calls) cegterg:over : 2.76s CPU 2.77s WALL ( 8643 calls) cegterg:upda : 2.33s CPU 2.25s WALL ( 8643 calls) cegterg:last : 1.08s CPU 1.06s WALL ( 2621 calls) cdiaghg:chol : 1.60s CPU 1.66s WALL ( 10723 calls) cdiaghg:inve : 0.47s CPU 0.43s WALL ( 10723 calls) cdiaghg:para : 1.97s CPU 1.97s WALL ( 21446 calls) Called by h_psi: h_psi:vloc : 74.04s CPU 75.20s WALL ( 11243 calls) h_psi:vnl : 8.19s CPU 8.49s WALL ( 11243 calls) add_vuspsi : 4.18s CPU 4.42s WALL ( 11243 calls) General routines calbec : 5.07s CPU 5.12s WALL ( 13583 calls) fft : 0.02s CPU 0.03s WALL ( 173 calls) fftw : 81.92s CPU 83.05s WALL ( 940072 calls) Parallel routines fft_scatter : 27.16s CPU 27.78s WALL ( 940245 calls) PWSCF : 2m37.27s CPU 2m47.61s WALL This run was terminated on: 21:16:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=