Program PWSCF v.5.1.1 starts on 21Jul2015 at 3:42:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 16 5 581 284 51 Max 26 17 6 585 299 54 Sum 1221 771 247 27987 14029 2531 bravais-lattice index = 14 lattice parameter (alat) = 7.7587 a.u. unit-cell volume = 293.6973 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.758729 celldm(2)= 0.974615 celldm(3)= 0.921455 celldm(4)= 0.444820 celldm(5)= 0.487927 celldm(6)= 0.564733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.550397 0.804324 0.000000 ) a(3) = ( 0.449603 0.188999 0.781803 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.684298 -0.409657 ) b(2) = ( 0.000000 1.243281 -0.300560 ) b(3) = ( 0.000000 0.000000 1.279095 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1598868), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3197736), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4796605), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6395473), wk = 0.0019531 k( 6) = ( 0.0000000 0.1554101 -0.0375700), wk = 0.0039062 k( 7) = ( 0.0000000 0.1554101 0.1223168), wk = 0.0039062 k( 8) = ( 0.0000000 0.1554101 0.2822036), wk = 0.0039062 k( 9) = ( 0.0000000 0.1554101 0.4420905), wk = 0.0039062 k( 10) = ( 0.0000000 0.1554101 -0.6771173), wk = 0.0039062 k( 11) = ( 0.0000000 0.1554101 -0.5172305), wk = 0.0039062 k( 12) = ( 0.0000000 0.1554101 -0.3573436), wk = 0.0039062 k( 13) = ( 0.0000000 0.1554101 -0.1974568), wk = 0.0039062 k( 14) = ( 0.0000000 0.3108201 -0.0751400), wk = 0.0039062 k( 15) = ( 0.0000000 0.3108201 0.0847468), wk = 0.0039062 k( 16) = ( 0.0000000 0.3108201 0.2446336), wk = 0.0039062 k( 17) = ( 0.0000000 0.3108201 0.4045204), wk = 0.0039062 k( 18) = ( 0.0000000 0.3108201 -0.7146873), wk = 0.0039062 k( 19) = ( 0.0000000 0.3108201 -0.5548005), wk = 0.0039062 k( 20) = ( 0.0000000 0.3108201 -0.3949137), wk = 0.0039062 k( 21) = ( 0.0000000 0.3108201 -0.2350268), wk = 0.0039062 k( 22) = ( 0.0000000 0.4662302 -0.1127100), wk = 0.0039062 k( 23) = ( 0.0000000 0.4662302 0.0471768), wk = 0.0039062 k( 24) = ( 0.0000000 0.4662302 0.2070636), wk = 0.0039062 k( 25) = ( 0.0000000 0.4662302 0.3669504), wk = 0.0039062 k( 26) = ( 0.0000000 0.4662302 -0.7522573), wk = 0.0039062 k( 27) = ( 0.0000000 0.4662302 -0.5923705), wk = 0.0039062 k( 28) = ( 0.0000000 0.4662302 -0.4324837), wk = 0.0039062 k( 29) = ( 0.0000000 0.4662302 -0.2725968), wk = 0.0039062 k( 30) = ( 0.0000000 -0.6216403 0.1502800), wk = 0.0019531 k( 31) = ( 0.0000000 -0.6216403 0.3101669), wk = 0.0039062 k( 32) = ( 0.0000000 -0.6216403 0.4700537), wk = 0.0039062 k( 33) = ( 0.0000000 -0.6216403 0.6299405), wk = 0.0039062 k( 34) = ( 0.0000000 -0.6216403 -0.4892672), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0855373 -0.0512071), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0855373 0.1086797), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0855373 0.2685665), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0855373 0.4284533), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0855373 -0.6907544), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0855373 -0.5308676), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0855373 -0.3709808), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0855373 -0.2110939), wk = 0.0039062 k( 43) = ( 0.1250000 0.0698728 -0.0887771), wk = 0.0039062 k( 44) = ( 0.1250000 0.0698728 0.0711097), wk = 0.0039062 k( 45) = ( 0.1250000 0.0698728 0.2309965), wk = 0.0039062 k( 46) = ( 0.1250000 0.0698728 0.3908833), wk = 0.0039062 k( 47) = ( 0.1250000 0.0698728 -0.7283244), wk = 0.0039062 k( 48) = ( 0.1250000 0.0698728 -0.5684376), wk = 0.0039062 k( 49) = ( 0.1250000 0.0698728 -0.4085508), wk = 0.0039062 k( 50) = ( 0.1250000 0.0698728 -0.2486639), wk = 0.0039062 k( 51) = ( 0.1250000 0.2252829 -0.1263471), wk = 0.0039062 k( 52) = ( 0.1250000 0.2252829 0.0335397), wk = 0.0039062 k( 53) = ( 0.1250000 0.2252829 0.1934265), wk = 0.0039062 k( 54) = ( 0.1250000 0.2252829 0.3533133), wk = 0.0039062 k( 55) = ( 0.1250000 0.2252829 -0.7658944), wk = 0.0039062 k( 56) = ( 0.1250000 0.2252829 -0.6060076), wk = 0.0039062 k( 57) = ( 0.1250000 0.2252829 -0.4461208), wk = 0.0039062 k( 58) = ( 0.1250000 0.2252829 -0.2862340), wk = 0.0039062 k( 59) = ( 0.1250000 0.3806929 -0.1639171), wk = 0.0039062 k( 60) = ( 0.1250000 0.3806929 -0.0040303), wk = 0.0039062 k( 61) = ( 0.1250000 0.3806929 0.1558565), wk = 0.0039062 k( 62) = ( 0.1250000 0.3806929 0.3157433), wk = 0.0039062 k( 63) = ( 0.1250000 0.3806929 -0.8034644), wk = 0.0039062 k( 64) = ( 0.1250000 0.3806929 -0.6435776), wk = 0.0039062 k( 65) = ( 0.1250000 0.3806929 -0.4836908), wk = 0.0039062 k( 66) = ( 0.1250000 0.3806929 -0.3238040), wk = 0.0039062 k( 67) = ( 0.1250000 -0.7071776 0.0990729), wk = 0.0039062 k( 68) = ( 0.1250000 -0.7071776 0.2589597), wk = 0.0039062 k( 69) = ( 0.1250000 -0.7071776 0.4188466), wk = 0.0039062 k( 70) = ( 0.1250000 -0.7071776 0.5787334), wk = 0.0039062 k( 71) = ( 0.1250000 -0.7071776 -0.5404744), wk = 0.0039062 k( 72) = ( 0.1250000 -0.7071776 -0.3805875), wk = 0.0039062 k( 73) = ( 0.1250000 -0.7071776 -0.2207007), wk = 0.0039062 k( 74) = ( 0.1250000 -0.7071776 -0.0608139), wk = 0.0039062 k( 75) = ( 0.1250000 -0.5517675 0.0615029), wk = 0.0039062 k( 76) = ( 0.1250000 -0.5517675 0.2213897), wk = 0.0039062 k( 77) = ( 0.1250000 -0.5517675 0.3812766), wk = 0.0039062 k( 78) = ( 0.1250000 -0.5517675 0.5411634), wk = 0.0039062 k( 79) = ( 0.1250000 -0.5517675 -0.5780444), wk = 0.0039062 k( 80) = ( 0.1250000 -0.5517675 -0.4181575), wk = 0.0039062 k( 81) = ( 0.1250000 -0.5517675 -0.2582707), wk = 0.0039062 k( 82) = ( 0.1250000 -0.5517675 -0.0983839), wk = 0.0039062 k( 83) = ( 0.1250000 -0.3963574 0.0239329), wk = 0.0039062 k( 84) = ( 0.1250000 -0.3963574 0.1838197), wk = 0.0039062 k( 85) = ( 0.1250000 -0.3963574 0.3437065), wk = 0.0039062 k( 86) = ( 0.1250000 -0.3963574 0.5035934), wk = 0.0039062 k( 87) = ( 0.1250000 -0.3963574 -0.6156144), wk = 0.0039062 k( 88) = ( 0.1250000 -0.3963574 -0.4557276), wk = 0.0039062 k( 89) = ( 0.1250000 -0.3963574 -0.2958407), wk = 0.0039062 k( 90) = ( 0.1250000 -0.3963574 -0.1359539), wk = 0.0039062 k( 91) = ( 0.1250000 -0.2409474 -0.0136371), wk = 0.0039062 k( 92) = ( 0.1250000 -0.2409474 0.1462497), wk = 0.0039062 k( 93) = ( 0.1250000 -0.2409474 0.3061365), wk = 0.0039062 k( 94) = ( 0.1250000 -0.2409474 0.4660234), wk = 0.0039062 k( 95) = ( 0.1250000 -0.2409474 -0.6531844), wk = 0.0039062 k( 96) = ( 0.1250000 -0.2409474 -0.4932976), wk = 0.0039062 k( 97) = ( 0.1250000 -0.2409474 -0.3334107), wk = 0.0039062 k( 98) = ( 0.1250000 -0.2409474 -0.1735239), wk = 0.0039062 k( 99) = ( 0.2500000 -0.1710746 -0.1024142), wk = 0.0039062 k( 100) = ( 0.2500000 -0.1710746 0.0574726), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1710746 0.2173594), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1710746 0.3772462), wk = 0.0039062 k( 103) = ( 0.2500000 -0.1710746 -0.7419615), wk = 0.0039062 k( 104) = ( 0.2500000 -0.1710746 -0.5820747), wk = 0.0039062 k( 105) = ( 0.2500000 -0.1710746 -0.4221879), wk = 0.0039062 k( 106) = ( 0.2500000 -0.1710746 -0.2623011), wk = 0.0039062 k( 107) = ( 0.2500000 -0.0156645 -0.1399842), wk = 0.0039062 k( 108) = ( 0.2500000 -0.0156645 0.0199026), wk = 0.0039062 k( 109) = ( 0.2500000 -0.0156645 0.1797894), wk = 0.0039062 k( 110) = ( 0.2500000 -0.0156645 0.3396762), wk = 0.0039062 k( 111) = ( 0.2500000 -0.0156645 -0.7795315), wk = 0.0039062 k( 112) = ( 0.2500000 -0.0156645 -0.6196447), wk = 0.0039062 k( 113) = ( 0.2500000 -0.0156645 -0.4597579), wk = 0.0039062 k( 114) = ( 0.2500000 -0.0156645 -0.2998711), wk = 0.0039062 k( 115) = ( 0.2500000 0.1397456 -0.1775542), wk = 0.0039062 k( 116) = ( 0.2500000 0.1397456 -0.0176674), wk = 0.0039062 k( 117) = ( 0.2500000 0.1397456 0.1422194), wk = 0.0039062 k( 118) = ( 0.2500000 0.1397456 0.3021062), wk = 0.0039062 k( 119) = ( 0.2500000 0.1397456 -0.8171015), wk = 0.0039062 k( 120) = ( 0.2500000 0.1397456 -0.6572147), wk = 0.0039062 k( 121) = ( 0.2500000 0.1397456 -0.4973279), wk = 0.0039062 k( 122) = ( 0.2500000 0.1397456 -0.3374411), wk = 0.0039062 k( 123) = ( 0.2500000 0.2951556 -0.2151243), wk = 0.0039062 k( 124) = ( 0.2500000 0.2951556 -0.0552374), wk = 0.0039062 k( 125) = ( 0.2500000 0.2951556 0.1046494), wk = 0.0039062 k( 126) = ( 0.2500000 0.2951556 0.2645362), wk = 0.0039062 k( 127) = ( 0.2500000 0.2951556 -0.8546715), wk = 0.0039062 k( 128) = ( 0.2500000 0.2951556 -0.6947847), wk = 0.0039062 k( 129) = ( 0.2500000 0.2951556 -0.5348979), wk = 0.0039062 k( 130) = ( 0.2500000 0.2951556 -0.3750111), wk = 0.0039062 k( 131) = ( 0.2500000 -0.7927148 0.0478658), wk = 0.0039062 k( 132) = ( 0.2500000 -0.7927148 0.2077526), wk = 0.0039062 k( 133) = ( 0.2500000 -0.7927148 0.3676394), wk = 0.0039062 k( 134) = ( 0.2500000 -0.7927148 0.5275263), wk = 0.0039062 k( 135) = ( 0.2500000 -0.7927148 -0.5916815), wk = 0.0039062 k( 136) = ( 0.2500000 -0.7927148 -0.4317947), wk = 0.0039062 k( 137) = ( 0.2500000 -0.7927148 -0.2719078), wk = 0.0039062 k( 138) = ( 0.2500000 -0.7927148 -0.1120210), wk = 0.0039062 k( 139) = ( 0.2500000 -0.6373048 0.0102958), wk = 0.0039062 k( 140) = ( 0.2500000 -0.6373048 0.1701826), wk = 0.0039062 k( 141) = ( 0.2500000 -0.6373048 0.3300694), wk = 0.0039062 k( 142) = ( 0.2500000 -0.6373048 0.4899563), wk = 0.0039062 k( 143) = ( 0.2500000 -0.6373048 -0.6292515), wk = 0.0039062 k( 144) = ( 0.2500000 -0.6373048 -0.4693647), wk = 0.0039062 k( 145) = ( 0.2500000 -0.6373048 -0.3094778), wk = 0.0039062 k( 146) = ( 0.2500000 -0.6373048 -0.1495910), wk = 0.0039062 k( 147) = ( 0.2500000 -0.4818947 -0.0272742), wk = 0.0039062 k( 148) = ( 0.2500000 -0.4818947 0.1326126), wk = 0.0039062 k( 149) = ( 0.2500000 -0.4818947 0.2924994), wk = 0.0039062 k( 150) = ( 0.2500000 -0.4818947 0.4523862), wk = 0.0039062 k( 151) = ( 0.2500000 -0.4818947 -0.6668215), wk = 0.0039062 k( 152) = ( 0.2500000 -0.4818947 -0.5069347), wk = 0.0039062 k( 153) = ( 0.2500000 -0.4818947 -0.3470479), wk = 0.0039062 k( 154) = ( 0.2500000 -0.4818947 -0.1871610), wk = 0.0039062 k( 155) = ( 0.2500000 -0.3264846 -0.0648442), wk = 0.0039062 k( 156) = ( 0.2500000 -0.3264846 0.0950426), wk = 0.0039062 k( 157) = ( 0.2500000 -0.3264846 0.2549294), wk = 0.0039062 k( 158) = ( 0.2500000 -0.3264846 0.4148162), wk = 0.0039062 k( 159) = ( 0.2500000 -0.3264846 -0.7043915), wk = 0.0039062 k( 160) = ( 0.2500000 -0.3264846 -0.5445047), wk = 0.0039062 k( 161) = ( 0.2500000 -0.3264846 -0.3846179), wk = 0.0039062 k( 162) = ( 0.2500000 -0.3264846 -0.2247310), wk = 0.0039062 k( 163) = ( 0.3750000 -0.2566118 -0.1536213), wk = 0.0039062 k( 164) = ( 0.3750000 -0.2566118 0.0062655), wk = 0.0039062 k( 165) = ( 0.3750000 -0.2566118 0.1661523), wk = 0.0039062 k( 166) = ( 0.3750000 -0.2566118 0.3260391), wk = 0.0039062 k( 167) = ( 0.3750000 -0.2566118 -0.7931686), wk = 0.0039062 k( 168) = ( 0.3750000 -0.2566118 -0.6332818), wk = 0.0039062 k( 169) = ( 0.3750000 -0.2566118 -0.4733950), wk = 0.0039062 k( 170) = ( 0.3750000 -0.2566118 -0.3135082), wk = 0.0039062 k( 171) = ( 0.3750000 -0.1012018 -0.1911914), wk = 0.0039062 k( 172) = ( 0.3750000 -0.1012018 -0.0313045), wk = 0.0039062 k( 173) = ( 0.3750000 -0.1012018 0.1285823), wk = 0.0039062 k( 174) = ( 0.3750000 -0.1012018 0.2884691), wk = 0.0039062 k( 175) = ( 0.3750000 -0.1012018 -0.8307386), wk = 0.0039062 k( 176) = ( 0.3750000 -0.1012018 -0.6708518), wk = 0.0039062 k( 177) = ( 0.3750000 -0.1012018 -0.5109650), wk = 0.0039062 k( 178) = ( 0.3750000 -0.1012018 -0.3510782), wk = 0.0039062 k( 179) = ( 0.3750000 0.0542083 -0.2287614), wk = 0.0039062 k( 180) = ( 0.3750000 0.0542083 -0.0688745), wk = 0.0039062 k( 181) = ( 0.3750000 0.0542083 0.0910123), wk = 0.0039062 k( 182) = ( 0.3750000 0.0542083 0.2508991), wk = 0.0039062 k( 183) = ( 0.3750000 0.0542083 -0.8683086), wk = 0.0039062 k( 184) = ( 0.3750000 0.0542083 -0.7084218), wk = 0.0039062 k( 185) = ( 0.3750000 0.0542083 -0.5485350), wk = 0.0039062 k( 186) = ( 0.3750000 0.0542083 -0.3886482), wk = 0.0039062 k( 187) = ( 0.3750000 0.2096184 -0.2663314), wk = 0.0039062 k( 188) = ( 0.3750000 0.2096184 -0.1064446), wk = 0.0039062 k( 189) = ( 0.3750000 0.2096184 0.0534423), wk = 0.0039062 k( 190) = ( 0.3750000 0.2096184 0.2133291), wk = 0.0039062 k( 191) = ( 0.3750000 0.2096184 -0.9058787), wk = 0.0039062 k( 192) = ( 0.3750000 0.2096184 -0.7459918), wk = 0.0039062 k( 193) = ( 0.3750000 0.2096184 -0.5861050), wk = 0.0039062 k( 194) = ( 0.3750000 0.2096184 -0.4262182), wk = 0.0039062 k( 195) = ( 0.3750000 -0.8782521 -0.0033413), wk = 0.0039062 k( 196) = ( 0.3750000 -0.8782521 0.1565455), wk = 0.0039062 k( 197) = ( 0.3750000 -0.8782521 0.3164323), wk = 0.0039062 k( 198) = ( 0.3750000 -0.8782521 0.4763192), wk = 0.0039062 k( 199) = ( 0.3750000 -0.8782521 -0.6428886), wk = 0.0039062 k( 200) = ( 0.3750000 -0.8782521 -0.4830018), wk = 0.0039062 k( 201) = ( 0.3750000 -0.8782521 -0.3231149), wk = 0.0039062 k( 202) = ( 0.3750000 -0.8782521 -0.1632281), wk = 0.0039062 k( 203) = ( 0.3750000 -0.7228421 -0.0409113), wk = 0.0039062 k( 204) = ( 0.3750000 -0.7228421 0.1189755), wk = 0.0039062 k( 205) = ( 0.3750000 -0.7228421 0.2788623), wk = 0.0039062 k( 206) = ( 0.3750000 -0.7228421 0.4387491), wk = 0.0039062 k( 207) = ( 0.3750000 -0.7228421 -0.6804586), wk = 0.0039062 k( 208) = ( 0.3750000 -0.7228421 -0.5205718), wk = 0.0039062 k( 209) = ( 0.3750000 -0.7228421 -0.3606850), wk = 0.0039062 k( 210) = ( 0.3750000 -0.7228421 -0.2007981), wk = 0.0039062 k( 211) = ( 0.3750000 -0.5674320 -0.0784813), wk = 0.0039062 k( 212) = ( 0.3750000 -0.5674320 0.0814055), wk = 0.0039062 k( 213) = ( 0.3750000 -0.5674320 0.2412923), wk = 0.0039062 k( 214) = ( 0.3750000 -0.5674320 0.4011791), wk = 0.0039062 k( 215) = ( 0.3750000 -0.5674320 -0.7180286), wk = 0.0039062 k( 216) = ( 0.3750000 -0.5674320 -0.5581418), wk = 0.0039062 k( 217) = ( 0.3750000 -0.5674320 -0.3982550), wk = 0.0039062 k( 218) = ( 0.3750000 -0.5674320 -0.2383681), wk = 0.0039062 k( 219) = ( 0.3750000 -0.4120219 -0.1160513), wk = 0.0039062 k( 220) = ( 0.3750000 -0.4120219 0.0438355), wk = 0.0039062 k( 221) = ( 0.3750000 -0.4120219 0.2037223), wk = 0.0039062 k( 222) = ( 0.3750000 -0.4120219 0.3636091), wk = 0.0039062 k( 223) = ( 0.3750000 -0.4120219 -0.7555986), wk = 0.0039062 k( 224) = ( 0.3750000 -0.4120219 -0.5957118), wk = 0.0039062 k( 225) = ( 0.3750000 -0.4120219 -0.4358250), wk = 0.0039062 k( 226) = ( 0.3750000 -0.4120219 -0.2759382), wk = 0.0039062 k( 227) = ( -0.5000000 0.3421491 0.2048285), wk = 0.0019531 k( 228) = ( -0.5000000 0.3421491 0.3647153), wk = 0.0039062 k( 229) = ( -0.5000000 0.3421491 0.5246021), wk = 0.0039062 k( 230) = ( -0.5000000 0.3421491 0.6844889), wk = 0.0039062 k( 231) = ( -0.5000000 0.3421491 -0.4347188), wk = 0.0019531 k( 232) = ( -0.5000000 0.4975592 0.1672585), wk = 0.0039062 k( 233) = ( -0.5000000 0.4975592 0.3271453), wk = 0.0039062 k( 234) = ( -0.5000000 0.4975592 0.4870321), wk = 0.0039062 k( 235) = ( -0.5000000 0.4975592 0.6469189), wk = 0.0039062 k( 236) = ( -0.5000000 0.4975592 -0.4722888), wk = 0.0039062 k( 237) = ( -0.5000000 0.4975592 -0.3124020), wk = 0.0039062 k( 238) = ( -0.5000000 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0.0039062 k( 255) = ( -0.5000000 0.8083793 -0.0677684), wk = 0.0039062 k( 256) = ( -0.5000000 -0.2794911 0.3551085), wk = 0.0019531 k( 257) = ( -0.5000000 -0.2794911 0.5149953), wk = 0.0039062 k( 258) = ( -0.5000000 -0.2794911 0.6748821), wk = 0.0039062 k( 259) = ( -0.5000000 -0.2794911 0.8347690), wk = 0.0039062 k( 260) = ( -0.5000000 -0.2794911 -0.2844388), 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 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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 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-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: 27987 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14029 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 90, 28) NL pseudopotentials 0.03 Mb ( 45, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 585) G-vector shells 0.00 Mb ( 554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 90, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 19.99802, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 41.0 secs per-process dynamical memory: 36.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 61.1 secs total energy = -165.20809382 Ry Harris-Foulkes estimate = -165.36075360 Ry estimated scf accuracy < 0.33494265 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs total energy = -165.25941981 Ry Harris-Foulkes estimate = -165.26279694 Ry estimated scf accuracy < 0.01510929 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 1.5 total cpu time spent up to now is 89.1 secs total energy = -165.25755884 Ry Harris-Foulkes estimate = -165.25982699 Ry estimated scf accuracy < 0.00631004 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.0 total cpu time spent up to now is 103.5 secs total energy = -165.25802056 Ry Harris-Foulkes estimate = -165.25799449 Ry estimated scf accuracy < 0.00004672 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.5 total cpu time spent up to now is 124.1 secs total energy = -165.25803330 Ry Harris-Foulkes estimate = -165.25803466 Ry estimated scf accuracy < 0.00001429 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 138.1 secs total energy = -165.25803568 Ry Harris-Foulkes estimate = -165.25803661 Ry estimated scf accuracy < 0.00000496 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 152.5 secs total energy = -165.25803655 Ry Harris-Foulkes estimate = -165.25803659 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 169.3 secs total energy = -165.25803660 Ry Harris-Foulkes estimate = -165.25803667 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 183.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1749 PWs) bands (ev): -15.5117 -15.5117 -5.0836 -5.0836 -5.0352 -5.0352 -2.9406 -2.9406 -2.9064 -2.9064 -2.8022 -2.8022 0.8200 0.8200 2.7723 2.7723 3.0057 3.0057 3.1860 3.1860 13.2238 13.2238 15.8570 15.8570 17.0041 17.0041 18.1822 18.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1599 ( 1758 PWs) bands (ev): -15.5004 -15.5004 -5.0827 -5.0827 -5.0355 -5.0355 -2.9336 -2.9336 -2.9089 -2.9089 -2.8199 -2.8199 0.7035 0.7035 2.9345 2.9345 3.1227 3.1227 3.3170 3.3170 12.4640 12.4640 14.6521 14.6521 16.0863 16.0863 17.3902 17.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3198 ( 1758 PWs) bands (ev): -15.4729 -15.4729 -5.0847 -5.0847 -5.0356 -5.0356 -2.9505 -2.9505 -2.9061 -2.9061 -2.8392 -2.8392 0.5476 0.5476 3.1281 3.1281 3.1902 3.1902 4.0322 4.0322 10.5966 10.5966 13.1768 13.1768 15.0923 15.0923 16.9250 16.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4797 ( 1750 PWs) bands (ev): -15.4452 -15.4452 -5.0919 -5.0919 -5.0356 -5.0356 -3.0026 -3.0026 -2.9013 -2.9013 -2.8274 -2.8274 0.4998 0.4998 3.2231 3.2231 3.3003 3.3003 5.0220 5.0220 8.6471 8.6471 12.2925 12.2925 14.3581 14.3581 16.8187 16.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6395 ( 1756 PWs) bands (ev): -15.4338 -15.4338 -5.0961 -5.0961 -5.0360 -5.0360 -3.0280 -3.0280 -2.9010 -2.9010 -2.8177 -2.8177 0.5034 0.5034 3.2384 3.2384 3.3689 3.3689 5.7622 5.7622 7.5528 7.5528 11.9875 11.9875 14.0870 14.0870 16.8355 16.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554-0.0376 ( 1758 PWs) bands (ev): -15.5004 -15.5004 -5.0827 -5.0827 -5.0355 -5.0355 -2.9336 -2.9336 -2.9089 -2.9089 -2.8199 -2.8199 0.7035 0.7035 2.9345 2.9345 3.1227 3.1227 3.3170 3.3170 12.4640 12.4640 14.6521 14.6521 16.0863 16.0863 17.3902 17.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554 0.1223 ( 1759 PWs) bands (ev): -15.4910 -15.4910 -5.0824 -5.0824 -5.0424 -5.0424 -2.9311 -2.9311 -2.9048 -2.9048 -2.8533 -2.8533 0.5836 0.5836 2.9479 2.9479 3.1720 3.1720 3.6015 3.6015 12.4626 12.4626 14.6273 14.6273 15.0825 15.0825 16.5689 16.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554 0.2822 ( 1757 PWs) bands (ev): -15.4676 -15.4676 -5.0833 -5.0833 -5.0401 -5.0401 -2.9444 -2.9444 -2.9092 -2.9092 -2.8532 -2.8532 0.5143 0.5143 2.9720 2.9720 3.1664 3.1664 4.3067 4.3067 11.1544 11.1544 13.1106 13.1106 14.3080 14.3080 16.5469 16.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554 0.4421 ( 1756 PWs) bands (ev): -15.4439 -15.4439 -5.0861 -5.0861 -5.0309 -5.0309 -2.9811 -2.9811 -2.9026 -2.9026 -2.8243 -2.8243 0.5450 0.5450 3.0794 3.0794 3.1800 3.1800 5.0439 5.0439 9.2628 9.2628 12.1948 12.1948 13.6356 13.6356 17.0331 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554-0.6771 ( 1753 PWs) bands (ev): -15.4339 -15.4339 -5.0861 -5.0861 -5.0205 -5.0205 -2.9943 -2.9943 -2.8893 -2.8893 -2.8084 -2.8084 0.6267 0.6267 3.1386 3.1386 3.1806 3.1806 5.5490 5.5490 8.0199 8.0199 11.8382 11.8382 13.3092 13.3092 17.4630 17.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554-0.5172 ( 1757 PWs) bands (ev): -15.4434 -15.4434 -5.0832 -5.0832 -5.0128 -5.0128 -2.9763 -2.9763 -2.8808 -2.8808 -2.8077 -2.8077 0.6918 0.6918 2.9856 2.9856 3.2195 3.2195 5.1279 5.1279 8.4472 8.4472 12.0136 12.0136 13.3935 13.3935 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554-0.3573 ( 1757 PWs) bands (ev): -15.4669 -15.4669 -5.0807 -5.0807 -5.0136 -5.0136 -2.9450 -2.9450 -2.8946 -2.8946 -2.8030 -2.8030 0.7413 0.7413 2.7608 2.7608 3.2250 3.2250 4.3442 4.3442 9.9129 9.9129 12.7026 12.7026 13.8818 13.8818 18.0633 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1554-0.1975 ( 1752 PWs) bands (ev): -15.4904 -15.4904 -5.0811 -5.0811 -5.0236 -5.0236 -2.9274 -2.9274 -2.9121 -2.9121 -2.8023 -2.8023 0.7672 0.7672 2.6933 2.6933 3.1923 3.1923 3.6956 3.6956 11.4714 11.4714 13.8323 13.8323 14.8058 14.8058 18.0903 18.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.0751 ( 1758 PWs) bands (ev): -15.4729 -15.4729 -5.0847 -5.0847 -5.0356 -5.0356 -2.9505 -2.9505 -2.9061 -2.9061 -2.8392 -2.8392 0.5476 0.5476 3.1281 3.1281 3.1902 3.1902 4.0322 4.0322 10.5966 10.5966 13.1768 13.1768 15.0923 15.0923 16.9250 16.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108 0.0847 ( 1757 PWs) bands (ev): -15.4676 -15.4676 -5.0833 -5.0833 -5.0401 -5.0401 -2.9444 -2.9444 -2.9092 -2.9092 -2.8532 -2.8532 0.5143 0.5143 2.9720 2.9720 3.1664 3.1664 4.3067 4.3067 11.1544 11.1544 13.1106 13.1106 14.3080 14.3080 16.5469 16.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108 0.2446 ( 1761 PWs) bands (ev): -15.4540 -15.4540 -5.0783 -5.0783 -5.0256 -5.0256 -2.9324 -2.9324 -2.9087 -2.9087 -2.8260 -2.8260 0.6146 0.6146 2.7861 2.7861 3.0924 3.0924 4.7024 4.7024 10.9284 10.9284 12.6499 12.6499 13.5707 13.5707 15.1885 15.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108 0.4045 ( 1755 PWs) bands (ev): -15.4402 -15.4402 -5.0740 -5.0740 -4.9989 -4.9989 -2.9353 -2.9353 -2.8828 -2.8828 -2.7850 -2.7850 0.7945 0.7945 2.7536 2.7536 3.0374 3.0374 4.8926 4.8926 9.9278 9.9278 11.8997 11.8997 12.9623 12.9623 15.5597 15.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.7147 ( 1748 PWs) bands (ev): -15.4342 -15.4342 -5.0714 -5.0714 -4.9754 -4.9754 -2.9419 -2.9419 -2.8465 -2.8465 -2.7662 -2.7662 0.9968 0.9968 2.7215 2.7215 3.0042 3.0042 4.9499 4.9499 9.0885 9.0885 11.3803 11.3803 12.5806 12.5806 16.4932 16.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.5548 ( 1759 PWs) bands (ev): -15.4396 -15.4396 -5.0718 -5.0718 -4.9694 -4.9694 -2.9432 -2.9432 -2.8367 -2.8367 -2.7663 -2.7663 1.1347 1.1347 2.4630 2.4630 3.0845 3.0845 4.9918 4.9918 8.8531 8.8531 11.3171 11.3171 12.5652 12.5652 17.3862 17.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.3949 ( 1752 PWs) bands (ev): -15.4531 -15.4531 -5.0753 -5.0753 -4.9853 -4.9853 -2.9413 -2.9413 -2.8667 -2.8667 -2.7733 -2.7733 1.0249 1.0249 2.4161 2.4161 3.1822 3.1822 4.7872 4.7872 9.2533 9.2533 11.8145 11.8145 12.9499 12.9499 18.3378 18.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3108-0.2350 ( 1757 PWs) bands (ev): -15.4669 -15.4669 -5.0807 -5.0807 -5.0136 -5.0136 -2.9450 -2.9450 -2.8946 -2.8946 -2.8030 -2.8030 0.7413 0.7413 2.7608 2.7608 3.2250 3.2250 4.3442 4.3442 9.9129 9.9129 12.7026 12.7026 13.8818 13.8818 18.0633 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662-0.1127 ( 1750 PWs) bands (ev): -15.4452 -15.4452 -5.0919 -5.0919 -5.0356 -5.0356 -3.0026 -3.0026 -2.9013 -2.9013 -2.8274 -2.8274 0.4998 0.4998 3.2231 3.2231 3.3003 3.3003 5.0220 5.0220 8.6471 8.6471 12.2925 12.2925 14.3581 14.3581 16.8187 16.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662 0.0472 ( 1756 PWs) bands (ev): -15.4439 -15.4439 -5.0861 -5.0861 -5.0309 -5.0309 -2.9811 -2.9811 -2.9026 -2.9026 -2.8243 -2.8243 0.5450 0.5450 3.0794 3.0794 3.1800 3.1800 5.0439 5.0439 9.2628 9.2628 12.1948 12.1948 13.6356 13.6356 17.0331 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662 0.2071 ( 1755 PWs) bands (ev): -15.4402 -15.4402 -5.0740 -5.0740 -4.9989 -4.9989 -2.9353 -2.9353 -2.8828 -2.8828 -2.7850 -2.7850 0.7945 0.7945 2.7536 2.7536 3.0374 3.0374 4.8926 4.8926 9.9278 9.9278 11.8997 11.8997 12.9623 12.9623 15.5597 15.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662 0.3670 ( 1761 PWs) bands (ev): -15.4363 -15.4363 -5.0673 -5.0673 -4.9541 -4.9541 -2.9264 -2.9264 -2.8248 -2.8248 -2.7258 -2.7258 1.1667 1.1667 2.5539 2.5539 2.9416 2.9416 4.4057 4.4057 10.0263 10.0263 11.8210 11.8210 12.8694 12.8694 14.3835 14.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662-0.7523 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0644 -5.0644 -4.9258 -4.9258 -2.9282 -2.9282 -2.7853 -2.7853 -2.6954 -2.6954 1.5390 1.5390 2.4147 2.4147 2.8560 2.8560 4.0925 4.0925 9.9447 9.9447 11.3046 11.3046 12.4205 12.4205 15.0138 15.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662-0.5924 ( 1749 PWs) bands (ev): -15.4359 -15.4359 -5.0651 -5.0651 -4.9323 -4.9323 -2.9319 -2.9319 -2.7909 -2.7909 -2.7171 -2.7171 1.7386 1.7386 2.0244 2.0244 2.9184 2.9184 4.4792 4.4792 9.6502 9.6502 10.8037 10.8037 12.3080 12.3080 16.1451 16.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662-0.4325 ( 1759 PWs) bands (ev): -15.4396 -15.4396 -5.0718 -5.0718 -4.9694 -4.9694 -2.9432 -2.9432 -2.8367 -2.8367 -2.7663 -2.7663 1.1347 1.1347 2.4630 2.4630 3.0845 3.0845 4.9918 4.9918 8.8531 8.8531 11.3171 11.3171 12.5652 12.5652 17.3862 17.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4662-0.2726 ( 1757 PWs) bands (ev): -15.4434 -15.4434 -5.0832 -5.0832 -5.0128 -5.0128 -2.9763 -2.9763 -2.8808 -2.8808 -2.8077 -2.8077 0.6918 0.6918 2.9856 2.9856 3.2195 3.2195 5.1279 5.1279 8.4472 8.4472 12.0136 12.0136 13.3935 13.3935 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.1503 ( 1756 PWs) bands (ev): -15.4338 -15.4338 -5.0961 -5.0961 -5.0360 -5.0360 -3.0280 -3.0280 -2.9010 -2.9010 -2.8177 -2.8177 0.5034 0.5034 3.2384 3.2384 3.3689 3.3689 5.7622 5.7622 7.5528 7.5528 11.9875 11.9875 14.0870 14.0870 16.8355 16.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.3102 ( 1753 PWs) bands (ev): -15.4339 -15.4339 -5.0861 -5.0861 -5.0205 -5.0205 -2.9943 -2.9943 -2.8893 -2.8893 -2.8084 -2.8084 0.6267 0.6267 3.1386 3.1386 3.1806 3.1806 5.5490 5.5490 8.0199 8.0199 11.8382 11.8382 13.3092 13.3092 17.4630 17.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.4701 ( 1748 PWs) bands (ev): -15.4342 -15.4342 -5.0714 -5.0714 -4.9754 -4.9754 -2.9419 -2.9419 -2.8465 -2.8465 -2.7662 -2.7662 0.9968 0.9968 2.7215 2.7215 3.0042 3.0042 4.9499 4.9499 9.0885 9.0885 11.3803 11.3803 12.5806 12.5806 16.4932 16.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216 0.6299 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0644 -5.0644 -4.9258 -4.9258 -2.9282 -2.9282 -2.7853 -2.7853 -2.6954 -2.6954 1.5390 1.5390 2.4147 2.4147 2.8560 2.8560 4.0925 4.0925 9.9447 9.9447 11.3046 11.3046 12.4205 12.4205 15.0138 15.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6216-0.4893 ( 1740 PWs) bands (ev): -15.4347 -15.4347 -5.0628 -5.0628 -4.9047 -4.9047 -2.9264 -2.9264 -2.7610 -2.7610 -2.6581 -2.6581 1.8129 1.8129 2.4419 2.4419 2.8590 2.8590 3.4757 3.4757 10.0352 10.0352 11.6430 11.6430 12.6727 12.6727 14.1207 14.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.0512 ( 1758 PWs) bands (ev): -15.5004 -15.5004 -5.0827 -5.0827 -5.0355 -5.0355 -2.9336 -2.9336 -2.9089 -2.9089 -2.8199 -2.8199 0.7035 0.7035 2.9345 2.9345 3.1227 3.1227 3.3170 3.3170 12.4640 12.4640 14.6521 14.6521 16.0863 16.0863 17.3902 17.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855 0.1087 ( 1741 PWs) bands (ev): -15.4974 -15.4974 -5.0851 -5.0851 -5.0276 -5.0276 -2.9319 -2.9319 -2.9106 -2.9106 -2.8114 -2.8114 0.7299 0.7299 2.7270 2.7270 3.1705 3.1705 3.5200 3.5200 12.4546 12.4546 14.3746 14.3746 15.5997 15.5997 16.7962 16.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855 0.2686 ( 1743 PWs) bands (ev): -15.4770 -15.4770 -5.0846 -5.0846 -5.0210 -5.0210 -2.9362 -2.9362 -2.9056 -2.9056 -2.8161 -2.8161 0.6582 0.6582 2.8309 2.8309 3.1685 3.1685 4.0442 4.0442 11.1224 11.1224 13.1243 13.1243 14.6557 14.6557 16.9089 16.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855 0.4285 ( 1759 PWs) bands (ev): -15.4511 -15.4511 -5.0850 -5.0850 -5.0192 -5.0192 -2.9651 -2.9651 -2.8970 -2.8970 -2.8136 -2.8136 0.6153 0.6153 3.0507 3.0507 3.1753 3.1753 4.7583 4.7583 9.3276 9.3276 12.1728 12.1728 13.9125 13.9125 17.2916 17.2916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.6908 ( 1757 PWs) bands (ev): -15.4349 -15.4349 -5.0859 -5.0859 -5.0225 -5.0225 -2.9940 -2.9940 -2.8917 -2.8917 -2.8106 -2.8106 0.6296 0.6296 3.1213 3.1213 3.2060 3.2060 5.4984 5.4984 8.0520 8.0520 11.7167 11.7167 13.5104 13.5104 17.5565 17.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.5309 ( 1760 PWs) bands (ev): -15.4379 -15.4379 -5.0842 -5.0842 -5.0283 -5.0283 -2.9924 -2.9924 -2.8924 -2.8924 -2.8196 -2.8196 0.6267 0.6267 3.0126 3.0126 3.2548 3.2548 5.3812 5.3812 8.3458 8.3458 11.7904 11.7904 13.5516 13.5516 17.7265 17.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.3710 ( 1753 PWs) bands (ev): -15.4584 -15.4584 -5.0792 -5.0792 -5.0357 -5.0357 -2.9579 -2.9579 -2.9034 -2.9034 -2.8344 -2.8344 0.6004 0.6004 2.9126 2.9126 3.2440 3.2440 4.5796 4.5796 9.8544 9.8544 12.4099 12.4099 14.0800 14.0800 17.8056 17.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0855-0.2111 ( 1754 PWs) bands (ev): -15.4843 -15.4843 -5.0778 -5.0778 -5.0399 -5.0399 -2.9283 -2.9283 -2.9116 -2.9116 -2.8383 -2.8383 0.6231 0.6231 2.9214 2.9214 3.1830 3.1830 3.7809 3.7809 11.4437 11.4437 13.6109 13.6109 15.0161 15.0161 17.7544 17.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.0888 ( 1745 PWs) bands (ev): -15.5038 -15.5038 -5.0766 -5.0766 -5.0318 -5.0318 -2.9330 -2.9330 -2.9040 -2.9040 -2.7941 -2.7941 0.8545 0.8545 2.7427 2.7427 2.9846 2.9846 3.3921 3.3921 12.0566 12.0566 14.7267 14.7267 16.0745 16.0745 17.0918 17.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699 0.0711 ( 1758 PWs) bands (ev): -15.5004 -15.5004 -5.0827 -5.0827 -5.0355 -5.0355 -2.9336 -2.9336 -2.9089 -2.9089 -2.8199 -2.8199 0.7035 0.7035 2.9345 2.9345 3.1227 3.1227 3.3170 3.3170 12.4640 12.4640 14.6521 14.6521 16.0863 16.0863 17.3902 17.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699 0.2310 ( 1755 PWs) bands (ev): -15.4787 -15.4787 -5.0868 -5.0868 -5.0383 -5.0383 -2.9403 -2.9403 -2.9117 -2.9117 -2.8503 -2.8503 0.5170 0.5170 3.1291 3.1291 3.1694 3.1694 3.8695 3.8695 11.5802 11.5802 13.1039 13.1039 15.3255 15.3255 17.6366 17.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699 0.3909 ( 1755 PWs) bands (ev): -15.4514 -15.4514 -5.0908 -5.0908 -5.0380 -5.0380 -2.9840 -2.9840 -2.9094 -2.9094 -2.8379 -2.8379 0.4721 0.4721 3.0990 3.0990 3.3137 3.3137 4.7529 4.7529 9.7928 9.7928 11.8643 11.8643 14.5072 14.5072 17.8315 17.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.7283 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0909 -5.0909 -5.0348 -5.0348 -3.0132 -3.0132 -2.8992 -2.8992 -2.8216 -2.8216 0.5484 0.5484 3.0716 3.0716 3.3621 3.3621 5.5786 5.5786 8.1785 8.1785 11.3571 11.3571 13.9749 13.9749 17.9350 17.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.5684 ( 1746 PWs) bands (ev): -15.4382 -15.4382 -5.0831 -5.0831 -5.0306 -5.0306 -2.9971 -2.9971 -2.8893 -2.8893 -2.8195 -2.8195 0.6380 0.6380 3.0694 3.0694 3.2688 3.2688 5.3954 5.3954 8.1067 8.1067 11.4696 11.4696 13.8998 13.8998 18.0387 18.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.4086 ( 1750 PWs) bands (ev): -15.4600 -15.4600 -5.0734 -5.0734 -5.0282 -5.0282 -2.9510 -2.9510 -2.8942 -2.8942 -2.8162 -2.8162 0.7063 0.7063 3.0460 3.0460 3.1052 3.1052 4.4528 4.4528 9.3394 9.3394 12.2304 12.2304 14.2728 14.2728 17.9091 17.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0699-0.2487 ( 1750 PWs) bands (ev): -15.4872 -15.4872 -5.0711 -5.0711 -5.0290 -5.0290 -2.9246 -2.9246 -2.9040 -2.9040 -2.8007 -2.8007 0.8035 0.8035 2.8605 2.8605 3.0333 3.0333 3.7161 3.7161 10.8035 10.8035 13.5558 13.5558 15.0146 15.0146 17.4881 17.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.1263 ( 1750 PWs) bands (ev): -15.4872 -15.4872 -5.0711 -5.0711 -5.0290 -5.0290 -2.9246 -2.9246 -2.9040 -2.9040 -2.8007 -2.8007 0.8035 0.8035 2.8605 2.8605 3.0333 3.0333 3.7161 3.7161 10.8035 10.8035 13.5558 13.5558 15.0146 15.0146 17.4881 17.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.0335 ( 1754 PWs) bands (ev): -15.4843 -15.4843 -5.0778 -5.0778 -5.0399 -5.0399 -2.9283 -2.9283 -2.9116 -2.9116 -2.8383 -2.8383 0.6231 0.6231 2.9214 2.9214 3.1830 3.1830 3.7809 3.7809 11.4437 11.4437 13.6109 13.6109 15.0161 15.0161 17.7544 17.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.1934 ( 1757 PWs) bands (ev): -15.4676 -15.4676 -5.0833 -5.0833 -5.0401 -5.0401 -2.9444 -2.9444 -2.9092 -2.9092 -2.8532 -2.8532 0.5143 0.5143 2.9720 2.9720 3.1664 3.1664 4.3067 4.3067 11.1544 11.1544 13.1106 13.1106 14.3080 14.3080 16.5469 16.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.3533 ( 1765 PWs) bands (ev): -15.4469 -15.4469 -5.0840 -5.0840 -5.0316 -5.0316 -2.9657 -2.9657 -2.9079 -2.9079 -2.8282 -2.8282 0.5400 0.5400 3.0324 3.0324 3.1262 3.1262 4.9130 4.9130 10.1229 10.1229 11.6642 11.6642 13.8790 13.8790 16.8249 16.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.7659 ( 1758 PWs) bands (ev): -15.4344 -15.4344 -5.0799 -5.0799 -5.0170 -5.0170 -2.9748 -2.9748 -2.8870 -2.8870 -2.8080 -2.8080 0.6947 0.6947 2.9221 2.9221 3.1762 3.1762 5.3582 5.3582 8.9213 8.9213 10.9145 10.9145 13.3994 13.3994 17.7283 17.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.6060 ( 1755 PWs) bands (ev): -15.4374 -15.4374 -5.0737 -5.0737 -5.0030 -5.0030 -2.9608 -2.9608 -2.8663 -2.8663 -2.7995 -2.7995 0.8877 0.8877 2.8184 2.8184 3.0822 3.0822 5.2687 5.2687 8.5186 8.5186 10.9686 10.9686 13.1447 13.1447 18.5547 18.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.4461 ( 1751 PWs) bands (ev): -15.4541 -15.4541 -5.0687 -5.0687 -4.9997 -4.9997 -2.9334 -2.9334 -2.8792 -2.8792 -2.7808 -2.7808 1.0023 1.0023 2.6437 2.6437 3.0560 3.0560 4.6744 4.6744 9.0314 9.0314 11.7295 11.7295 13.2433 13.2433 18.9047 18.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.2862 ( 1753 PWs) bands (ev): -15.4747 -15.4747 -5.0678 -5.0678 -5.0112 -5.0112 -2.9139 -2.9139 -2.9027 -2.9027 -2.7763 -2.7763 0.9657 0.9657 2.6032 2.6032 3.0922 3.0922 4.0664 4.0664 9.8860 9.8860 12.8722 12.8722 13.8769 13.8769 18.0395 18.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.1639 ( 1750 PWs) bands (ev): -15.4600 -15.4600 -5.0734 -5.0734 -5.0282 -5.0282 -2.9510 -2.9510 -2.8942 -2.8942 -2.8162 -2.8162 0.7063 0.7063 3.0460 3.0460 3.1052 3.1052 4.4528 4.4528 9.3394 9.3394 12.2304 12.2304 14.2728 14.2728 17.9091 17.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.0040 ( 1753 PWs) bands (ev): -15.4584 -15.4584 -5.0792 -5.0792 -5.0357 -5.0357 -2.9579 -2.9579 -2.9034 -2.9034 -2.8344 -2.8344 0.6004 0.6004 2.9126 2.9126 3.2440 3.2440 4.5796 4.5796 9.8544 9.8544 12.4099 12.4099 14.0800 14.0800 17.8056 17.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807 0.1559 ( 1761 PWs) bands (ev): -15.4502 -15.4502 -5.0792 -5.0792 -5.0236 -5.0236 -2.9499 -2.9499 -2.8988 -2.8988 -2.8227 -2.8227 0.6448 0.6448 2.7454 2.7454 3.1945 3.1945 4.8382 4.8382 10.1774 10.1774 12.2273 12.2273 13.4185 13.4185 16.5611 16.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807 0.3157 ( 1755 PWs) bands (ev): -15.4402 -15.4402 -5.0740 -5.0740 -4.9989 -4.9989 -2.9353 -2.9353 -2.8828 -2.8828 -2.7850 -2.7850 0.7945 0.7945 2.7536 2.7536 3.0374 3.0374 4.8926 4.8926 9.9278 9.9278 11.8997 11.8997 12.9623 12.9623 15.5597 15.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.8035 ( 1755 PWs) bands (ev): -15.4344 -15.4344 -5.0691 -5.0691 -4.9717 -4.9717 -2.9382 -2.9382 -2.8342 -2.8342 -2.7636 -2.7636 1.0472 1.0472 2.7548 2.7548 2.8742 2.8742 4.7943 4.7943 9.6748 9.6748 10.9972 10.9972 12.6316 12.6316 16.1032 16.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.6436 ( 1744 PWs) bands (ev): -15.4361 -15.4361 -5.0658 -5.0658 -4.9588 -4.9588 -2.9367 -2.9367 -2.8098 -2.8098 -2.7619 -2.7619 1.3683 1.3683 2.4524 2.4524 2.7948 2.7948 4.8497 4.8497 9.4093 9.4093 10.7374 10.7374 12.1610 12.1610 17.2609 17.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.4837 ( 1750 PWs) bands (ev): -15.4442 -15.4442 -5.0657 -5.0657 -4.9701 -4.9701 -2.9291 -2.9291 -2.8459 -2.8459 -2.7570 -2.7570 1.3973 1.3973 2.2842 2.2842 2.8831 2.8831 4.8885 4.8885 9.0687 9.0687 11.2344 11.2344 12.2188 12.2188 18.3879 18.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3807-0.3238 ( 1751 PWs) bands (ev): -15.4541 -15.4541 -5.0687 -5.0687 -4.9997 -4.9997 -2.9334 -2.9334 -2.8792 -2.8792 -2.7808 -2.7808 1.0023 1.0023 2.6437 2.6437 3.0560 3.0560 4.6744 4.6744 9.0314 9.0314 11.7295 11.7295 13.2433 13.2433 18.9047 18.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.0991 ( 1746 PWs) bands (ev): -15.4382 -15.4382 -5.0831 -5.0831 -5.0306 -5.0306 -2.9971 -2.9971 -2.8893 -2.8893 -2.8195 -2.8195 0.6380 0.6380 3.0694 3.0694 3.2688 3.2688 5.3954 5.3954 8.1067 8.1067 11.4696 11.4696 13.8998 13.8998 18.0387 18.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.2590 ( 1760 PWs) bands (ev): -15.4379 -15.4379 -5.0842 -5.0842 -5.0283 -5.0283 -2.9924 -2.9924 -2.8924 -2.8924 -2.8196 -2.8196 0.6267 0.6267 3.0126 3.0126 3.2548 3.2548 5.3812 5.3812 8.3458 8.3458 11.7904 11.7904 13.5516 13.5516 17.7265 17.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.4188 ( 1754 PWs) bands (ev): -15.4367 -15.4367 -5.0757 -5.0757 -4.9991 -4.9991 -2.9507 -2.9507 -2.8780 -2.8780 -2.7899 -2.7899 0.8298 0.8298 2.6751 2.6751 3.1809 3.1809 5.1554 5.1554 9.0710 9.0710 11.5442 11.5442 12.9170 12.9170 17.2537 17.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072 0.5787 ( 1753 PWs) bands (ev): -15.4353 -15.4353 -5.0680 -5.0680 -4.9568 -4.9568 -2.9241 -2.9241 -2.8417 -2.8417 -2.7289 -2.7289 1.1721 1.1721 2.4951 2.4951 2.9850 2.9850 4.6187 4.6187 9.7381 9.7381 11.4811 11.4811 12.3810 12.3810 15.7754 15.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.5405 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0644 -5.0644 -4.9258 -4.9258 -2.9282 -2.9282 -2.7853 -2.7853 -2.6954 -2.6954 1.5390 1.5390 2.4147 2.4147 2.8560 2.8560 4.0925 4.0925 9.9447 9.9447 11.3046 11.3046 12.4205 12.4205 15.0138 15.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.3806 ( 1750 PWs) bands (ev): -15.4349 -15.4349 -5.0634 -5.0634 -4.9262 -4.9262 -2.9337 -2.9337 -2.7611 -2.7611 -2.7216 -2.7216 1.9252 1.9252 2.0155 2.0155 2.7678 2.7678 4.2706 4.2706 9.9692 9.9692 10.9716 10.9716 11.9362 11.9362 15.8629 15.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.2207 ( 1744 PWs) bands (ev): -15.4361 -15.4361 -5.0658 -5.0658 -4.9588 -4.9588 -2.9367 -2.9367 -2.8098 -2.8098 -2.7619 -2.7619 1.3683 1.3683 2.4524 2.4524 2.7948 2.7948 4.8497 4.8497 9.4093 9.4093 10.7374 10.7374 12.1610 12.1610 17.2609 17.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7072-0.0608 ( 1755 PWs) bands (ev): -15.4374 -15.4374 -5.0737 -5.0737 -5.0030 -5.0030 -2.9608 -2.9608 -2.8663 -2.8663 -2.7995 -2.7995 0.8877 0.8877 2.8184 2.8184 3.0822 3.0822 5.2687 5.2687 8.5186 8.5186 10.9686 10.9686 13.1447 13.1447 18.5547 18.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.0615 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0909 -5.0909 -5.0348 -5.0348 -3.0132 -3.0132 -2.8992 -2.8992 -2.8216 -2.8216 0.5484 0.5484 3.0716 3.0716 3.3621 3.3621 5.5786 5.5786 8.1785 8.1785 11.3571 11.3571 13.9749 13.9749 17.9350 17.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.2214 ( 1757 PWs) bands (ev): -15.4349 -15.4349 -5.0859 -5.0859 -5.0225 -5.0225 -2.9940 -2.9940 -2.8917 -2.8917 -2.8106 -2.8106 0.6296 0.6296 3.1213 3.1213 3.2060 3.2060 5.4984 5.4984 8.0520 8.0520 11.7167 11.7167 13.5104 13.5104 17.5565 17.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.3813 ( 1762 PWs) bands (ev): -15.4351 -15.4351 -5.0738 -5.0738 -4.9812 -4.9812 -2.9431 -2.9431 -2.8658 -2.8658 -2.7682 -2.7682 0.9570 0.9570 2.6953 2.6953 3.1167 3.1167 5.1062 5.1062 8.6369 8.6369 11.4684 11.4684 12.7029 12.7029 17.9095 17.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518 0.5412 ( 1758 PWs) bands (ev): -15.4351 -15.4351 -5.0654 -5.0654 -4.9334 -4.9334 -2.9164 -2.9164 -2.8301 -2.8301 -2.6945 -2.6945 1.5168 1.5168 2.3267 2.3267 2.8351 2.8351 4.4958 4.4958 9.6223 9.6223 11.0405 11.0405 12.0704 12.0704 16.7103 16.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.5780 ( 1744 PWs) bands (ev): -15.4349 -15.4349 -5.0628 -5.0628 -4.9099 -4.9099 -2.9192 -2.9192 -2.7913 -2.7913 -2.6582 -2.6582 1.8915 1.8915 2.3736 2.3736 2.5290 2.5290 3.9812 3.9812 10.0740 10.0740 11.2757 11.2757 11.8743 11.8743 15.5203 15.5203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.4182 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0644 -5.0644 -4.9258 -4.9258 -2.9282 -2.9282 -2.7853 -2.7853 -2.6954 -2.6954 1.5390 1.5390 2.4147 2.4147 2.8560 2.8560 4.0925 4.0925 9.9447 9.9447 11.3046 11.3046 12.4205 12.4205 15.0138 15.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.2583 ( 1755 PWs) bands (ev): -15.4344 -15.4344 -5.0691 -5.0691 -4.9717 -4.9717 -2.9382 -2.9382 -2.8342 -2.8342 -2.7636 -2.7636 1.0472 1.0472 2.7548 2.7548 2.8742 2.8742 4.7943 4.7943 9.6748 9.6748 10.9972 10.9972 12.6316 12.6316 16.1032 16.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5518-0.0984 ( 1758 PWs) bands (ev): -15.4344 -15.4344 -5.0799 -5.0799 -5.0170 -5.0170 -2.9748 -2.9748 -2.8870 -2.8870 -2.8080 -2.8080 0.6947 0.6947 2.9221 2.9221 3.1762 3.1762 5.3582 5.3582 8.9213 8.9213 10.9145 10.9145 13.3994 13.3994 17.7283 17.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964 0.0239 ( 1755 PWs) bands (ev): -15.4514 -15.4514 -5.0908 -5.0908 -5.0380 -5.0380 -2.9840 -2.9840 -2.9094 -2.9094 -2.8379 -2.8379 0.4721 0.4721 3.0990 3.0990 3.3137 3.3137 4.7529 4.7529 9.7928 9.7928 11.8643 11.8643 14.5072 14.5072 17.8315 17.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964 0.1838 ( 1759 PWs) bands (ev): -15.4511 -15.4511 -5.0850 -5.0850 -5.0192 -5.0192 -2.9651 -2.9651 -2.8970 -2.8970 -2.8136 -2.8136 0.6153 0.6153 3.0507 3.0507 3.1753 3.1753 4.7583 4.7583 9.3276 9.3276 12.1728 12.1728 13.9125 13.9125 17.2916 17.2916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964 0.3437 ( 1761 PWs) bands (ev): -15.4462 -15.4462 -5.0752 -5.0752 -4.9799 -4.9799 -2.9353 -2.9353 -2.8716 -2.8716 -2.7617 -2.7617 0.9762 0.9762 2.5608 2.5608 3.1535 3.1535 4.7995 4.7995 9.1393 9.1393 11.8431 11.8431 12.8766 12.8766 17.7117 17.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964 0.5036 ( 1758 PWs) bands (ev): -15.4396 -15.4396 -5.0677 -5.0677 -4.9433 -4.9433 -2.9177 -2.9177 -2.8454 -2.8454 -2.7086 -2.7086 1.4630 1.4630 2.1880 2.1880 2.9875 2.9875 4.6571 4.6571 9.3267 9.3267 11.2034 11.2034 12.2601 12.2601 17.6970 17.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964-0.6156 ( 1758 PWs) bands (ev): -15.4351 -15.4351 -5.0654 -5.0654 -4.9334 -4.9334 -2.9164 -2.9164 -2.8301 -2.8301 -2.6945 -2.6945 1.5168 1.5168 2.3267 2.3267 2.8351 2.8351 4.4958 4.4958 9.6223 9.6223 11.0405 11.0405 12.0704 12.0704 16.7103 16.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964-0.4557 ( 1753 PWs) bands (ev): -15.4353 -15.4353 -5.0680 -5.0680 -4.9568 -4.9568 -2.9241 -2.9241 -2.8417 -2.8417 -2.7289 -2.7289 1.1721 1.1721 2.4951 2.4951 2.9850 2.9850 4.6187 4.6187 9.7381 9.7381 11.4811 11.4811 12.3810 12.3810 15.7754 15.7754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964-0.2958 ( 1755 PWs) bands (ev): -15.4402 -15.4402 -5.0740 -5.0740 -4.9989 -4.9989 -2.9353 -2.9353 -2.8828 -2.8828 -2.7850 -2.7850 0.7945 0.7945 2.7536 2.7536 3.0374 3.0374 4.8926 4.8926 9.9278 9.9278 11.8997 11.8997 12.9623 12.9623 15.5597 15.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3964-0.1360 ( 1765 PWs) bands (ev): -15.4469 -15.4469 -5.0840 -5.0840 -5.0316 -5.0316 -2.9657 -2.9657 -2.9079 -2.9079 -2.8282 -2.8282 0.5400 0.5400 3.0324 3.0324 3.1262 3.1262 4.9130 4.9130 10.1229 10.1229 11.6642 11.6642 13.8790 13.8790 16.8249 16.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.0136 ( 1755 PWs) bands (ev): -15.4787 -15.4787 -5.0868 -5.0868 -5.0383 -5.0383 -2.9403 -2.9403 -2.9117 -2.9117 -2.8503 -2.8503 0.5170 0.5170 3.1291 3.1291 3.1694 3.1694 3.8695 3.8695 11.5802 11.5802 13.1039 13.1039 15.3255 15.3255 17.6366 17.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409 0.1462 ( 1743 PWs) bands (ev): -15.4770 -15.4770 -5.0846 -5.0846 -5.0210 -5.0210 -2.9362 -2.9362 -2.9056 -2.9056 -2.8161 -2.8161 0.6582 0.6582 2.8309 2.8309 3.1685 3.1685 4.0442 4.0442 11.1224 11.1224 13.1243 13.1243 14.6557 14.6557 16.9089 16.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409 0.3061 ( 1754 PWs) bands (ev): -15.4636 -15.4636 -5.0795 -5.0795 -4.9967 -4.9967 -2.9321 -2.9321 -2.8908 -2.8908 -2.7785 -2.7785 0.8603 0.8603 2.5348 2.5348 3.1878 3.1878 4.4272 4.4272 10.1620 10.1620 12.5707 12.5707 13.4970 13.4970 17.0634 17.0634 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409 0.4660 ( 1761 PWs) bands (ev): -15.4462 -15.4462 -5.0752 -5.0752 -4.9799 -4.9799 -2.9353 -2.9353 -2.8716 -2.8716 -2.7617 -2.7617 0.9762 0.9762 2.5608 2.5608 3.1535 3.1535 4.7995 4.7995 9.1393 9.1393 11.8431 11.8431 12.8766 12.8766 17.7117 17.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.6532 ( 1762 PWs) bands (ev): -15.4351 -15.4351 -5.0738 -5.0738 -4.9812 -4.9812 -2.9431 -2.9431 -2.8658 -2.8658 -2.7682 -2.7682 0.9570 0.9570 2.6953 2.6953 3.1167 3.1167 5.1062 5.1062 8.6369 8.6369 11.4684 11.4684 12.7029 12.7029 17.9095 17.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.4933 ( 1754 PWs) bands (ev): -15.4367 -15.4367 -5.0757 -5.0757 -4.9991 -4.9991 -2.9507 -2.9507 -2.8780 -2.8780 -2.7899 -2.7899 0.8298 0.8298 2.6751 2.6751 3.1809 3.1809 5.1554 5.1554 9.0710 9.0710 11.5442 11.5442 12.9170 12.9170 17.2537 17.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.3334 ( 1761 PWs) bands (ev): -15.4502 -15.4502 -5.0792 -5.0792 -5.0236 -5.0236 -2.9499 -2.9499 -2.8988 -2.8988 -2.8227 -2.8227 0.6448 0.6448 2.7454 2.7454 3.1945 3.1945 4.8382 4.8382 10.1774 10.1774 12.2273 12.2273 13.4185 13.4185 16.5611 16.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2409-0.1735 ( 1757 PWs) bands (ev): -15.4676 -15.4676 -5.0833 -5.0833 -5.0401 -5.0401 -2.9444 -2.9444 -2.9092 -2.9092 -2.8532 -2.8532 0.5143 0.5143 2.9720 2.9720 3.1664 3.1664 4.3067 4.3067 11.1544 11.1544 13.1106 13.1106 14.3080 14.3080 16.5469 16.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.1024 ( 1758 PWs) bands (ev): -15.4729 -15.4729 -5.0847 -5.0847 -5.0356 -5.0356 -2.9505 -2.9505 -2.9061 -2.9061 -2.8392 -2.8392 0.5476 0.5476 3.1281 3.1281 3.1902 3.1902 4.0322 4.0322 10.5966 10.5966 13.1768 13.1768 15.0923 15.0923 16.9250 16.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711 0.0575 ( 1743 PWs) bands (ev): -15.4770 -15.4770 -5.0846 -5.0846 -5.0210 -5.0210 -2.9362 -2.9362 -2.9056 -2.9056 -2.8161 -2.8161 0.6582 0.6582 2.8309 2.8309 3.1685 3.1685 4.0442 4.0442 11.1224 11.1224 13.1243 13.1243 14.6557 14.6557 16.9089 16.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711 0.2174 ( 1742 PWs) bands (ev): -15.4684 -15.4684 -5.0793 -5.0793 -5.0005 -5.0005 -2.9225 -2.9225 -2.8979 -2.8979 -2.7804 -2.7804 0.8301 0.8301 2.5798 2.5798 3.1161 3.1161 4.2622 4.2622 10.6999 10.6999 12.8281 12.8281 14.2834 14.2834 15.5974 15.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711 0.3772 ( 1761 PWs) bands (ev): -15.4521 -15.4521 -5.0736 -5.0736 -4.9848 -4.9848 -2.9186 -2.9186 -2.8855 -2.8855 -2.7581 -2.7581 0.9428 0.9428 2.6281 2.6281 3.0779 3.0779 4.4712 4.4712 9.7872 9.7872 12.0298 12.0298 13.5401 13.5401 16.0895 16.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.7420 ( 1764 PWs) bands (ev): -15.4376 -15.4376 -5.0703 -5.0703 -4.9831 -4.9831 -2.9330 -2.9330 -2.8681 -2.8681 -2.7673 -2.7673 1.0124 1.0124 2.6718 2.6718 3.0609 3.0609 4.8551 4.8551 9.0650 9.0650 11.1724 11.1724 13.0642 13.0642 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.5821 ( 1761 PWs) bands (ev): -15.4334 -15.4334 -5.0713 -5.0713 -4.9965 -4.9965 -2.9522 -2.9522 -2.8598 -2.8598 -2.7986 -2.7986 0.9908 0.9908 2.5526 2.5526 3.1499 3.1499 5.2830 5.2830 8.7835 8.7835 10.8514 10.8514 12.9660 12.9660 17.8202 17.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.4222 ( 1755 PWs) bands (ev): -15.4420 -15.4420 -5.0747 -5.0747 -5.0183 -5.0183 -2.9606 -2.9606 -2.8814 -2.8814 -2.8195 -2.8195 0.8000 0.8000 2.6332 2.6332 3.2303 3.2303 5.1703 5.1703 9.1588 9.1588 11.3002 11.3002 13.2901 13.2901 18.6159 18.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1711-0.2623 ( 1753 PWs) bands (ev): -15.4584 -15.4584 -5.0792 -5.0792 -5.0357 -5.0357 -2.9579 -2.9579 -2.9034 -2.9034 -2.8344 -2.8344 0.6004 0.6004 2.9126 2.9126 3.2440 3.2440 4.5796 4.5796 9.8544 9.8544 12.4099 12.4099 14.0800 14.0800 17.8056 17.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.1400 ( 1750 PWs) bands (ev): -15.4872 -15.4872 -5.0711 -5.0711 -5.0290 -5.0290 -2.9246 -2.9246 -2.9040 -2.9040 -2.8007 -2.8007 0.8035 0.8035 2.8605 2.8605 3.0333 3.0333 3.7161 3.7161 10.8035 10.8035 13.5558 13.5558 15.0146 15.0146 17.4881 17.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157 0.0199 ( 1752 PWs) bands (ev): -15.4904 -15.4904 -5.0811 -5.0811 -5.0236 -5.0236 -2.9274 -2.9274 -2.9121 -2.9121 -2.8023 -2.8023 0.7672 0.7672 2.6933 2.6933 3.1923 3.1923 3.6956 3.6956 11.4714 11.4714 13.8323 13.8323 14.8058 14.8058 18.0903 18.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157 0.1798 ( 1743 PWs) bands (ev): -15.4770 -15.4770 -5.0846 -5.0846 -5.0210 -5.0210 -2.9362 -2.9362 -2.9056 -2.9056 -2.8161 -2.8161 0.6582 0.6582 2.8309 2.8309 3.1685 3.1685 4.0442 4.0442 11.1224 11.1224 13.1243 13.1243 14.6557 14.6557 16.9089 16.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157 0.3397 ( 1744 PWs) bands (ev): -15.4548 -15.4548 -5.0829 -5.0829 -5.0213 -5.0213 -2.9487 -2.9487 -2.9070 -2.9070 -2.8163 -2.8163 0.6127 0.6127 3.0498 3.0498 3.0932 3.0932 4.6108 4.6108 10.0757 10.0757 11.7607 11.7607 14.1441 14.1441 17.4566 17.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.7795 ( 1757 PWs) bands (ev): -15.4368 -15.4368 -5.0789 -5.0789 -5.0225 -5.0225 -2.9715 -2.9715 -2.8960 -2.8960 -2.8126 -2.8126 0.7012 0.7012 2.9671 2.9671 3.1445 3.1445 5.2704 5.2704 8.9300 8.9300 10.9143 10.9143 13.4888 13.4888 18.4120 18.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.6196 ( 1750 PWs) bands (ev): -15.4336 -15.4336 -5.0722 -5.0722 -5.0242 -5.0242 -2.9735 -2.9735 -2.8825 -2.8825 -2.8182 -2.8182 0.8262 0.8262 2.8744 2.8744 3.0755 3.0755 5.5023 5.5023 8.4492 8.4492 10.8245 10.8245 13.1648 13.1648 19.0727 19.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.4598 ( 1753 PWs) bands (ev): -15.4471 -15.4471 -5.0632 -5.0632 -5.0293 -5.0293 -2.9456 -2.9456 -2.8922 -2.8922 -2.8161 -2.8161 0.8571 0.8571 2.8053 2.8053 3.0574 3.0574 4.9364 4.9364 8.9749 8.9749 11.4486 11.4486 13.3493 13.3493 19.1302 19.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0157-0.2999 ( 1742 PWs) bands (ev): -15.4692 -15.4692 -5.0606 -5.0606 -5.0334 -5.0334 -2.9149 -2.9149 -2.9091 -2.9091 -2.8091 -2.8091 0.8181 0.8181 2.8460 2.8460 3.0523 3.0523 4.1789 4.1789 9.8566 9.8566 12.5623 12.5623 14.1132 14.1132 18.1614 18.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.1776 ( 1737 PWs) bands (ev): -15.4860 -15.4860 -5.0583 -5.0583 -5.0198 -5.0198 -2.9192 -2.9192 -2.8832 -2.8832 -2.7661 -2.7661 1.0615 1.0615 2.6630 2.6630 2.9248 2.9248 3.6764 3.6764 10.1210 10.1210 13.6710 13.6710 15.0089 15.0089 16.1523 16.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.0177 ( 1750 PWs) bands (ev): -15.4872 -15.4872 -5.0711 -5.0711 -5.0290 -5.0290 -2.9246 -2.9246 -2.9040 -2.9040 -2.8007 -2.8007 0.8035 0.8035 2.8605 2.8605 3.0333 3.0333 3.7161 3.7161 10.8035 10.8035 13.5558 13.5558 15.0146 15.0146 17.4881 17.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397 0.1422 ( 1758 PWs) bands (ev): -15.4729 -15.4729 -5.0847 -5.0847 -5.0356 -5.0356 -2.9505 -2.9505 -2.9061 -2.9061 -2.8392 -2.8392 0.5476 0.5476 3.1281 3.1281 3.1902 3.1902 4.0322 4.0322 10.5966 10.5966 13.1768 13.1768 15.0923 15.0923 16.9250 16.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397 0.3021 ( 1755 PWs) bands (ev): -15.4514 -15.4514 -5.0908 -5.0908 -5.0380 -5.0380 -2.9840 -2.9840 -2.9094 -2.9094 -2.8379 -2.8379 0.4721 0.4721 3.0990 3.0990 3.3137 3.3137 4.7529 4.7529 9.7928 9.7928 11.8643 11.8643 14.5072 14.5072 17.8315 17.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.8171 ( 1752 PWs) bands (ev): -15.4355 -15.4355 -5.0858 -5.0858 -5.0335 -5.0335 -2.9981 -2.9981 -2.8968 -2.8968 -2.8262 -2.8262 0.5995 0.5995 2.8992 2.8992 3.3575 3.3575 5.4606 5.4606 8.9881 8.9881 10.5045 10.5045 13.9546 13.9546 19.5313 19.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.6572 ( 1750 PWs) bands (ev): -15.4344 -15.4344 -5.0711 -5.0711 -5.0244 -5.0244 -2.9762 -2.9762 -2.8711 -2.8711 -2.8227 -2.8227 0.8432 0.8432 2.7231 2.7231 3.2423 3.2423 5.4477 5.4477 8.6419 8.6419 10.2249 10.2249 13.6792 13.6792 18.6651 18.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.4973 ( 1742 PWs) bands (ev): -15.4488 -15.4488 -5.0563 -5.0563 -5.0160 -5.0160 -2.9347 -2.9347 -2.8687 -2.8687 -2.7980 -2.7980 1.0470 1.0470 2.6930 2.6930 3.0380 3.0380 4.6652 4.6652 8.8653 8.8653 11.1283 11.1283 13.7490 13.7490 17.7581 17.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1397-0.3374 ( 1741 PWs) bands (ev): -15.4701 -15.4701 -5.0523 -5.0523 -5.0134 -5.0134 -2.9145 -2.9145 -2.8747 -2.8747 -2.7672 -2.7672 1.1258 1.1258 2.7156 2.7156 2.9150 2.9150 3.9319 3.9319 9.3624 9.3624 12.6423 12.6423 14.1726 14.1726 16.8447 16.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952-0.2151 ( 1741 PWs) bands (ev): -15.4701 -15.4701 -5.0523 -5.0523 -5.0134 -5.0134 -2.9145 -2.9145 -2.8747 -2.8747 -2.7672 -2.7672 1.1258 1.1258 2.7156 2.7156 2.9150 2.9150 3.9319 3.9319 9.3624 9.3624 12.6423 12.6423 14.1726 14.1726 16.8447 16.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952-0.0552 ( 1742 PWs) bands (ev): -15.4692 -15.4692 -5.0606 -5.0606 -5.0334 -5.0334 -2.9149 -2.9149 -2.9091 -2.9091 -2.8091 -2.8091 0.8181 0.8181 2.8460 2.8460 3.0523 3.0523 4.1789 4.1789 9.8566 9.8566 12.5623 12.5623 14.1132 14.1132 18.1614 18.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952 0.1046 ( 1753 PWs) bands (ev): -15.4584 -15.4584 -5.0792 -5.0792 -5.0357 -5.0357 -2.9579 -2.9579 -2.9034 -2.9034 -2.8344 -2.8344 0.6004 0.6004 2.9126 2.9126 3.2440 3.2440 4.5796 4.5796 9.8544 9.8544 12.4099 12.4099 14.0800 14.0800 17.8056 17.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952 0.2645 ( 1756 PWs) bands (ev): -15.4439 -15.4439 -5.0861 -5.0861 -5.0309 -5.0309 -2.9811 -2.9811 -2.9026 -2.9026 -2.8243 -2.8243 0.5450 0.5450 3.0794 3.0794 3.1800 3.1800 5.0439 5.0439 9.2628 9.2628 12.1948 12.1948 13.6356 13.6356 17.0331 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2952-0.8547 ( 1758 PWs) bands (ev): -15.4344 -15.4344 -5.0799 -5.0799 -5.0170 -5.0170 -2.9748 -2.9748 -2.8870 -2.8870 -2.8080 -2.8080 0.6947 0.6947 2.9221 2.9221 3.1762 3.1762 5.3582 5.3582 8.9213 8.9213 10.9145 10.9145 13.3994 13.3994 17.7283 17.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952-0.6948 ( 1749 PWs) bands (ev): -15.4354 -15.4354 -5.0681 -5.0681 -4.9972 -4.9972 -2.9480 -2.9480 -2.8605 -2.8605 -2.7941 -2.7941 1.0334 1.0334 2.6437 2.6437 3.0198 3.0198 5.2199 5.2199 9.1537 9.1537 10.0733 10.0733 13.0574 13.0574 19.0589 19.0589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952-0.5349 ( 1744 PWs) bands (ev): -15.4463 -15.4463 -5.0577 -5.0577 -4.9853 -4.9853 -2.9123 -2.9123 -2.8687 -2.8687 -2.7585 -2.7585 1.4105 1.4105 2.4691 2.4691 2.7427 2.7427 4.6940 4.6940 9.0199 9.0199 10.9237 10.9237 12.8400 12.8400 18.5234 18.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2952-0.3750 ( 1747 PWs) bands (ev): -15.4607 -15.4607 -5.0528 -5.0528 -4.9913 -4.9913 -2.9020 -2.9020 -2.8734 -2.8734 -2.7420 -2.7420 1.4245 1.4245 2.5009 2.5009 2.7690 2.7690 4.1321 4.1321 9.0197 9.0197 12.2206 12.2206 13.1686 13.1686 17.4833 17.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.0479 ( 1742 PWs) bands (ev): -15.4488 -15.4488 -5.0563 -5.0563 -5.0160 -5.0160 -2.9347 -2.9347 -2.8687 -2.8687 -2.7980 -2.7980 1.0470 1.0470 2.6930 2.6930 3.0380 3.0380 4.6652 4.6652 8.8653 8.8653 11.1283 11.1283 13.7490 13.7490 17.7581 17.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.2078 ( 1753 PWs) bands (ev): -15.4471 -15.4471 -5.0632 -5.0632 -5.0293 -5.0293 -2.9456 -2.9456 -2.8922 -2.8922 -2.8161 -2.8161 0.8571 0.8571 2.8053 2.8053 3.0574 3.0574 4.9364 4.9364 8.9749 8.9749 11.4486 11.4486 13.3493 13.3493 19.1302 19.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.3676 ( 1755 PWs) bands (ev): -15.4420 -15.4420 -5.0747 -5.0747 -5.0183 -5.0183 -2.9606 -2.9606 -2.8814 -2.8814 -2.8195 -2.8195 0.8000 0.8000 2.6332 2.6332 3.2303 3.2303 5.1703 5.1703 9.1588 9.1588 11.3002 11.3002 13.2901 13.2901 18.6159 18.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927 0.5275 ( 1754 PWs) bands (ev): -15.4367 -15.4367 -5.0757 -5.0757 -4.9991 -4.9991 -2.9507 -2.9507 -2.8780 -2.8780 -2.7899 -2.7899 0.8298 0.8298 2.6751 2.6751 3.1809 3.1809 5.1554 5.1554 9.0710 9.0710 11.5442 11.5442 12.9170 12.9170 17.2537 17.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.5917 ( 1748 PWs) bands (ev): -15.4342 -15.4342 -5.0714 -5.0714 -4.9754 -4.9754 -2.9419 -2.9419 -2.8465 -2.8465 -2.7662 -2.7662 0.9968 0.9968 2.7215 2.7215 3.0042 3.0042 4.9499 4.9499 9.0885 9.0885 11.3803 11.3803 12.5806 12.5806 16.4932 16.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.4318 ( 1744 PWs) bands (ev): -15.4361 -15.4361 -5.0658 -5.0658 -4.9588 -4.9588 -2.9367 -2.9367 -2.8098 -2.8098 -2.7619 -2.7619 1.3683 1.3683 2.4524 2.4524 2.7948 2.7948 4.8497 4.8497 9.4093 9.4093 10.7374 10.7374 12.1610 12.1610 17.2609 17.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.2719 ( 1752 PWs) bands (ev): -15.4411 -15.4411 -5.0606 -5.0606 -4.9620 -4.9620 -2.9178 -2.9178 -2.8428 -2.8428 -2.7425 -2.7425 1.7556 1.7556 2.2228 2.2228 2.5216 2.5216 4.8280 4.8280 9.3463 9.3463 10.9942 10.9942 11.7167 11.7167 18.8353 18.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7927-0.1120 ( 1744 PWs) bands (ev): -15.4463 -15.4463 -5.0577 -5.0577 -4.9853 -4.9853 -2.9123 -2.9123 -2.8687 -2.8687 -2.7585 -2.7585 1.4105 1.4105 2.4691 2.4691 2.7427 2.7427 4.6940 4.6940 9.0199 9.0199 10.9237 10.9237 12.8400 12.8400 18.5234 18.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.0103 ( 1750 PWs) bands (ev): -15.4344 -15.4344 -5.0711 -5.0711 -5.0244 -5.0244 -2.9762 -2.9762 -2.8711 -2.8711 -2.8227 -2.8227 0.8432 0.8432 2.7231 2.7231 3.2423 3.2423 5.4477 5.4477 8.6419 8.6419 10.2249 10.2249 13.6792 13.6792 18.6651 18.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.1702 ( 1750 PWs) bands (ev): -15.4336 -15.4336 -5.0722 -5.0722 -5.0242 -5.0242 -2.9735 -2.9735 -2.8825 -2.8825 -2.8182 -2.8182 0.8262 0.8262 2.8744 2.8744 3.0755 3.0755 5.5023 5.5023 8.4492 8.4492 10.8245 10.8245 13.1648 13.1648 19.0727 19.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.3301 ( 1761 PWs) bands (ev): -15.4334 -15.4334 -5.0713 -5.0713 -4.9965 -4.9965 -2.9522 -2.9522 -2.8598 -2.8598 -2.7986 -2.7986 0.9908 0.9908 2.5526 2.5526 3.1499 3.1499 5.2830 5.2830 8.7835 8.7835 10.8514 10.8514 12.9660 12.9660 17.8202 17.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373 0.4900 ( 1774 PWs) bands (ev): -15.4341 -15.4341 -5.0678 -5.0678 -4.9598 -4.9598 -2.9195 -2.9195 -2.8590 -2.8590 -2.7347 -2.7347 1.2640 1.2640 2.3385 2.3385 3.0518 3.0518 4.8601 4.8601 9.3677 9.3677 10.6988 10.6988 12.6138 12.6138 18.0524 18.0524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.6293 ( 1758 PWs) bands (ev): -15.4351 -15.4351 -5.0654 -5.0654 -4.9334 -4.9334 -2.9164 -2.9164 -2.8301 -2.8301 -2.6945 -2.6945 1.5168 1.5168 2.3267 2.3267 2.8351 2.8351 4.4958 4.4958 9.6223 9.6223 11.0405 11.0405 12.0704 12.0704 16.7103 16.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.4694 ( 1749 PWs) bands (ev): -15.4359 -15.4359 -5.0651 -5.0651 -4.9323 -4.9323 -2.9319 -2.9319 -2.7909 -2.7909 -2.7171 -2.7171 1.7386 1.7386 2.0244 2.0244 2.9184 2.9184 4.4792 4.4792 9.6502 9.6502 10.8037 10.8037 12.3080 12.3080 16.1451 16.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.3095 ( 1744 PWs) bands (ev): -15.4361 -15.4361 -5.0658 -5.0658 -4.9588 -4.9588 -2.9367 -2.9367 -2.8098 -2.8098 -2.7619 -2.7619 1.3683 1.3683 2.4524 2.4524 2.7948 2.7948 4.8497 4.8497 9.4093 9.4093 10.7374 10.7374 12.1610 12.1610 17.2609 17.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6373-0.1496 ( 1749 PWs) bands (ev): -15.4354 -15.4354 -5.0681 -5.0681 -4.9972 -4.9972 -2.9480 -2.9480 -2.8605 -2.8605 -2.7941 -2.7941 1.0334 1.0334 2.6437 2.6437 3.0198 3.0198 5.2199 5.2199 9.1537 9.1537 10.0733 10.0733 13.0574 13.0574 19.0589 19.0590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.0273 ( 1752 PWs) bands (ev): -15.4355 -15.4355 -5.0858 -5.0858 -5.0335 -5.0335 -2.9981 -2.9981 -2.8968 -2.8968 -2.8262 -2.8262 0.5995 0.5995 2.8992 2.8992 3.3575 3.3575 5.4606 5.4606 8.9881 8.9881 10.5045 10.5045 13.9546 13.9546 19.5313 19.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819 0.1326 ( 1757 PWs) bands (ev): -15.4368 -15.4368 -5.0789 -5.0789 -5.0225 -5.0225 -2.9715 -2.9715 -2.8960 -2.8960 -2.8126 -2.8126 0.7012 0.7012 2.9671 2.9671 3.1445 3.1445 5.2704 5.2704 8.9300 8.9300 10.9143 10.9143 13.4888 13.4888 18.4120 18.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819 0.2925 ( 1764 PWs) bands (ev): -15.4376 -15.4376 -5.0703 -5.0703 -4.9831 -4.9831 -2.9330 -2.9330 -2.8681 -2.8681 -2.7673 -2.7673 1.0124 1.0124 2.6718 2.6718 3.0609 3.0609 4.8551 4.8551 9.0650 9.0650 11.1724 11.1724 13.0642 13.0642 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819 0.4524 ( 1766 PWs) bands (ev): -15.4375 -15.4375 -5.0648 -5.0648 -4.9389 -4.9389 -2.8984 -2.8984 -2.8602 -2.8602 -2.6911 -2.6911 1.5419 1.5419 2.2825 2.2825 2.8597 2.8597 4.4488 4.4488 9.5230 9.5230 10.9703 10.9703 12.4108 12.4108 17.2379 17.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.6668 ( 1748 PWs) bands (ev): -15.4364 -15.4364 -5.0626 -5.0626 -4.9182 -4.9182 -2.8895 -2.8895 -2.8513 -2.8513 -2.6555 -2.6555 2.0567 2.0567 2.2176 2.2176 2.3473 2.3473 4.3309 4.3309 9.9327 9.9327 11.0757 11.0757 11.5187 11.5187 17.8984 17.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.5069 ( 1758 PWs) bands (ev): -15.4351 -15.4351 -5.0654 -5.0654 -4.9334 -4.9334 -2.9164 -2.9164 -2.8301 -2.8301 -2.6945 -2.6945 1.5168 1.5168 2.3267 2.3267 2.8351 2.8351 4.4958 4.4958 9.6223 9.6223 11.0405 11.0405 12.0704 12.0704 16.7103 16.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.3470 ( 1748 PWs) bands (ev): -15.4342 -15.4342 -5.0714 -5.0714 -4.9754 -4.9754 -2.9419 -2.9419 -2.8465 -2.8465 -2.7662 -2.7662 0.9968 0.9968 2.7215 2.7215 3.0042 3.0042 4.9499 4.9499 9.0885 9.0885 11.3803 11.3803 12.5806 12.5806 16.4932 16.4932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4819-0.1872 ( 1758 PWs) bands (ev): -15.4344 -15.4344 -5.0799 -5.0799 -5.0170 -5.0170 -2.9748 -2.9748 -2.8870 -2.8870 -2.8080 -2.8080 0.6947 0.6947 2.9221 2.9221 3.1762 3.1762 5.3582 5.3582 8.9213 8.9213 10.9145 10.9145 13.3994 13.3994 17.7283 17.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.0648 ( 1755 PWs) bands (ev): -15.4514 -15.4514 -5.0908 -5.0908 -5.0380 -5.0380 -2.9840 -2.9840 -2.9094 -2.9094 -2.8379 -2.8379 0.4721 0.4721 3.0990 3.0990 3.3137 3.3137 4.7529 4.7529 9.7928 9.7928 11.8643 11.8643 14.5072 14.5072 17.8315 17.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265 0.0950 ( 1744 PWs) bands (ev): -15.4548 -15.4548 -5.0829 -5.0829 -5.0213 -5.0213 -2.9487 -2.9487 -2.9070 -2.9070 -2.8163 -2.8163 0.6127 0.6127 3.0498 3.0498 3.0932 3.0932 4.6108 4.6108 10.0757 10.0757 11.7607 11.7607 14.1441 14.1441 17.4566 17.4566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265 0.2549 ( 1761 PWs) bands (ev): -15.4521 -15.4521 -5.0736 -5.0736 -4.9848 -4.9848 -2.9186 -2.9186 -2.8855 -2.8855 -2.7581 -2.7581 0.9428 0.9428 2.6281 2.6281 3.0779 3.0779 4.4712 4.4712 9.7872 9.7872 12.0298 12.0298 13.5401 13.5401 16.0895 16.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265 0.4148 ( 1759 PWs) bands (ev): -15.4449 -15.4449 -5.0673 -5.0673 -4.9495 -4.9495 -2.9021 -2.9021 -2.8663 -2.8663 -2.7001 -2.7001 1.3545 1.3545 2.3395 2.3395 2.9943 2.9943 4.3084 4.3084 9.5347 9.5347 11.8079 11.8079 12.6929 12.6929 16.3522 16.3522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.7044 ( 1766 PWs) bands (ev): -15.4375 -15.4375 -5.0648 -5.0648 -4.9389 -4.9389 -2.8984 -2.8984 -2.8602 -2.8602 -2.6911 -2.6911 1.5419 1.5419 2.2825 2.2825 2.8597 2.8597 4.4488 4.4488 9.5230 9.5230 10.9703 10.9703 12.4108 12.4108 17.2379 17.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.5445 ( 1774 PWs) bands (ev): -15.4341 -15.4341 -5.0678 -5.0678 -4.9598 -4.9598 -2.9195 -2.9195 -2.8590 -2.8590 -2.7347 -2.7347 1.2640 1.2640 2.3385 2.3385 3.0518 3.0518 4.8601 4.8601 9.3677 9.3677 10.6988 10.6988 12.6138 12.6138 18.0524 18.0524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.3846 ( 1754 PWs) bands (ev): -15.4367 -15.4367 -5.0757 -5.0757 -4.9991 -4.9991 -2.9507 -2.9507 -2.8780 -2.8780 -2.7899 -2.7899 0.8298 0.8298 2.6751 2.6751 3.1809 3.1809 5.1554 5.1554 9.0710 9.0710 11.5442 11.5442 12.9170 12.9170 17.2537 17.2537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3265-0.2247 ( 1756 PWs) bands (ev): -15.4439 -15.4439 -5.0861 -5.0861 -5.0309 -5.0309 -2.9811 -2.9811 -2.9026 -2.9026 -2.8243 -2.8243 0.5450 0.5450 3.0794 3.0794 3.1800 3.1800 5.0439 5.0439 9.2628 9.2628 12.1948 12.1948 13.6356 13.6356 17.0331 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.1536 ( 1750 PWs) bands (ev): -15.4452 -15.4452 -5.0919 -5.0919 -5.0356 -5.0356 -3.0026 -3.0026 -2.9013 -2.9013 -2.8274 -2.8274 0.4998 0.4998 3.2231 3.2231 3.3003 3.3003 5.0220 5.0220 8.6471 8.6471 12.2925 12.2925 14.3581 14.3581 16.8187 16.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566 0.0063 ( 1759 PWs) bands (ev): -15.4511 -15.4511 -5.0850 -5.0850 -5.0192 -5.0192 -2.9651 -2.9651 -2.8970 -2.8970 -2.8136 -2.8136 0.6153 0.6153 3.0507 3.0507 3.1753 3.1753 4.7583 4.7583 9.3276 9.3276 12.1728 12.1728 13.9125 13.9125 17.2916 17.2916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566 0.1662 ( 1761 PWs) bands (ev): -15.4521 -15.4521 -5.0736 -5.0736 -4.9848 -4.9848 -2.9186 -2.9186 -2.8855 -2.8855 -2.7581 -2.7581 0.9428 0.9428 2.6281 2.6281 3.0779 3.0779 4.4712 4.4712 9.7872 9.7872 12.0298 12.0298 13.5401 13.5401 16.0895 16.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566 0.3260 ( 1772 PWs) bands (ev): -15.4476 -15.4476 -5.0663 -5.0663 -4.9507 -4.9507 -2.9064 -2.9064 -2.8543 -2.8543 -2.6962 -2.6962 1.3416 1.3416 2.3977 2.3977 3.0257 3.0257 4.0167 4.0167 9.6485 9.6485 12.1704 12.1704 13.5673 13.5673 14.8958 14.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.7932 ( 1766 PWs) bands (ev): -15.4403 -15.4403 -5.0627 -5.0627 -4.9391 -4.9391 -2.9091 -2.9091 -2.8343 -2.8343 -2.6868 -2.6868 1.6004 1.6004 2.2967 2.2967 2.9463 2.9463 3.9732 3.9732 9.5583 9.5583 11.4809 11.4809 13.0307 13.0307 15.6117 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.6333 ( 1758 PWs) bands (ev): -15.4344 -15.4344 -5.0635 -5.0635 -4.9583 -4.9583 -2.9229 -2.9229 -2.8350 -2.8350 -2.7395 -2.7395 1.5029 1.5029 2.1661 2.1661 3.0087 3.0087 4.6288 4.6288 9.5676 9.5676 10.4624 10.4624 12.8248 12.8248 16.7208 16.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.4734 ( 1761 PWs) bands (ev): -15.4334 -15.4334 -5.0713 -5.0713 -4.9965 -4.9965 -2.9522 -2.9522 -2.8598 -2.8598 -2.7986 -2.7986 0.9908 0.9908 2.5526 2.5526 3.1499 3.1499 5.2830 5.2830 8.7835 8.7835 10.8514 10.8514 12.9660 12.9660 17.8202 17.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2566-0.3135 ( 1760 PWs) bands (ev): -15.4379 -15.4379 -5.0842 -5.0842 -5.0283 -5.0283 -2.9924 -2.9924 -2.8924 -2.8924 -2.8196 -2.8196 0.6267 0.6267 3.0126 3.0126 3.2548 3.2548 5.3812 5.3812 8.3458 8.3458 11.7904 11.7904 13.5516 13.5516 17.7265 17.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.1912 ( 1750 PWs) bands (ev): -15.4600 -15.4600 -5.0734 -5.0734 -5.0282 -5.0282 -2.9510 -2.9510 -2.8942 -2.8942 -2.8162 -2.8162 0.7063 0.7063 3.0460 3.0460 3.1052 3.1052 4.4528 4.4528 9.3394 9.3394 12.2304 12.2304 14.2728 14.2728 17.9091 17.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.0313 ( 1757 PWs) bands (ev): -15.4669 -15.4669 -5.0807 -5.0807 -5.0136 -5.0136 -2.9450 -2.9450 -2.8946 -2.8946 -2.8030 -2.8030 0.7413 0.7413 2.7608 2.7608 3.2250 3.2250 4.3442 4.3442 9.9129 9.9129 12.7026 12.7026 13.8818 13.8818 18.0633 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012 0.1286 ( 1754 PWs) bands (ev): -15.4636 -15.4636 -5.0795 -5.0795 -4.9967 -4.9967 -2.9321 -2.9321 -2.8908 -2.8908 -2.7785 -2.7785 0.8603 0.8603 2.5348 2.5348 3.1878 3.1878 4.4272 4.4272 10.1620 10.1620 12.5707 12.5707 13.4970 13.4970 17.0634 17.0634 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012 0.2885 ( 1761 PWs) bands (ev): -15.4521 -15.4521 -5.0736 -5.0736 -4.9848 -4.9848 -2.9186 -2.9186 -2.8855 -2.8855 -2.7581 -2.7581 0.9428 0.9428 2.6281 2.6281 3.0779 3.0779 4.4712 4.4712 9.7872 9.7872 12.0298 12.0298 13.5401 13.5401 16.0895 16.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.8307 ( 1764 PWs) bands (ev): -15.4391 -15.4391 -5.0671 -5.0671 -4.9829 -4.9829 -2.9264 -2.9264 -2.8632 -2.8632 -2.7659 -2.7659 1.0690 1.0690 2.6817 2.6817 2.9540 2.9540 4.6769 4.6769 9.4713 9.4713 11.1083 11.1083 12.9636 12.9636 16.8758 16.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.6709 ( 1759 PWs) bands (ev): -15.4323 -15.4323 -5.0627 -5.0627 -4.9929 -4.9929 -2.9377 -2.9377 -2.8445 -2.8445 -2.8019 -2.8019 1.2275 1.2275 2.4869 2.4869 2.8772 2.8772 5.1265 5.1265 9.3216 9.3216 10.4942 10.4942 12.3435 12.3435 18.1253 18.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.5110 ( 1753 PWs) bands (ev): -15.4356 -15.4356 -5.0611 -5.0611 -5.0118 -5.0118 -2.9403 -2.9403 -2.8695 -2.8695 -2.8147 -2.8147 1.1303 1.1303 2.5067 2.5067 2.9308 2.9308 5.3014 5.3014 9.0132 9.0132 10.7487 10.7487 12.4244 12.4244 19.1596 19.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1012-0.3511 ( 1753 PWs) bands (ev): -15.4471 -15.4471 -5.0632 -5.0632 -5.0293 -5.0293 -2.9456 -2.9456 -2.8922 -2.8922 -2.8161 -2.8161 0.8571 0.8571 2.8053 2.8053 3.0574 3.0574 4.9364 4.9364 8.9749 8.9749 11.4486 11.4486 13.3493 13.3493 19.1302 19.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.2288 ( 1741 PWs) bands (ev): -15.4701 -15.4701 -5.0523 -5.0523 -5.0134 -5.0134 -2.9145 -2.9145 -2.8747 -2.8747 -2.7672 -2.7672 1.1258 1.1258 2.7156 2.7156 2.9150 2.9150 3.9319 3.9319 9.3624 9.3624 12.6423 12.6423 14.1726 14.1726 16.8447 16.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.0689 ( 1753 PWs) bands (ev): -15.4747 -15.4747 -5.0678 -5.0678 -5.0112 -5.0112 -2.9139 -2.9139 -2.9027 -2.9027 -2.7763 -2.7763 0.9657 0.9657 2.6032 2.6032 3.0922 3.0922 4.0664 4.0664 9.8860 9.8860 12.8722 12.8722 13.8769 13.8769 18.0395 18.0395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542 0.0910 ( 1757 PWs) bands (ev): -15.4669 -15.4669 -5.0807 -5.0807 -5.0136 -5.0136 -2.9450 -2.9450 -2.8946 -2.8946 -2.8030 -2.8030 0.7413 0.7413 2.7608 2.7608 3.2250 3.2250 4.3442 4.3442 9.9129 9.9129 12.7026 12.7026 13.8818 13.8818 18.0633 18.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542 0.2509 ( 1759 PWs) bands (ev): -15.4511 -15.4511 -5.0850 -5.0850 -5.0192 -5.0192 -2.9651 -2.9651 -2.8970 -2.8970 -2.8136 -2.8136 0.6153 0.6153 3.0507 3.0507 3.1753 3.1753 4.7583 4.7583 9.3276 9.3276 12.1728 12.1728 13.9125 13.9125 17.2916 17.2916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.8683 ( 1757 PWs) bands (ev): -15.4368 -15.4368 -5.0789 -5.0789 -5.0225 -5.0225 -2.9715 -2.9715 -2.8960 -2.8960 -2.8126 -2.8126 0.7012 0.7012 2.9671 2.9671 3.1445 3.1445 5.2704 5.2704 8.9300 8.9300 10.9143 10.9143 13.4888 13.4888 18.4120 18.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.7084 ( 1747 PWs) bands (ev): -15.4323 -15.4323 -5.0644 -5.0644 -5.0217 -5.0217 -2.9571 -2.9571 -2.8786 -2.8786 -2.8184 -2.8184 0.9717 0.9717 2.7108 2.7108 2.9864 2.9864 5.4508 5.4508 9.0758 9.0758 10.0463 10.0463 12.9321 12.9321 19.7842 19.7843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.5485 ( 1743 PWs) bands (ev): -15.4402 -15.4402 -5.0464 -5.0464 -5.0224 -5.0224 -2.9254 -2.9254 -2.8723 -2.8723 -2.8086 -2.8086 1.2423 1.2423 2.5577 2.5577 2.7964 2.7964 5.0089 5.0089 8.9983 8.9983 10.7308 10.7308 12.7414 12.7414 18.8665 18.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0542-0.3886 ( 1741 PWs) bands (ev): -15.4559 -15.4559 -5.0406 -5.0406 -5.0203 -5.0203 -2.9135 -2.9135 -2.8654 -2.8654 -2.7838 -2.7838 1.2496 1.2496 2.6796 2.6796 2.7713 2.7713 4.3081 4.3081 9.0065 9.0065 11.9438 11.9438 13.2655 13.2655 17.6773 17.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.2663 ( 1737 PWs) bands (ev): -15.4698 -15.4698 -5.0439 -5.0439 -4.9953 -4.9953 -2.9112 -2.9112 -2.8418 -2.8418 -2.7267 -2.7267 1.5522 1.5522 2.5742 2.5742 2.8554 2.8554 3.4185 3.4185 8.9910 8.9910 13.0782 13.0782 14.3682 14.3682 15.6016 15.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.1064 ( 1741 PWs) bands (ev): -15.4701 -15.4701 -5.0523 -5.0523 -5.0134 -5.0134 -2.9145 -2.9145 -2.8747 -2.8747 -2.7672 -2.7672 1.1258 1.1258 2.7156 2.7156 2.9150 2.9150 3.9319 3.9319 9.3624 9.3624 12.6423 12.6423 14.1726 14.1726 16.8447 16.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096 0.0534 ( 1750 PWs) bands (ev): -15.4600 -15.4600 -5.0734 -5.0734 -5.0282 -5.0282 -2.9510 -2.9510 -2.8942 -2.8942 -2.8162 -2.8162 0.7063 0.7063 3.0460 3.0460 3.1052 3.1052 4.4528 4.4528 9.3394 9.3394 12.2304 12.2304 14.2728 14.2728 17.9091 17.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096 0.2133 ( 1750 PWs) bands (ev): -15.4452 -15.4452 -5.0919 -5.0919 -5.0356 -5.0356 -3.0026 -3.0026 -2.9013 -2.9013 -2.8274 -2.8274 0.4998 0.4998 3.2231 3.2231 3.3003 3.3003 5.0220 5.0220 8.6471 8.6471 12.2925 12.2925 14.3581 14.3581 16.8187 16.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.9059 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0909 -5.0909 -5.0348 -5.0348 -3.0132 -3.0132 -2.8992 -2.8992 -2.8216 -2.8216 0.5484 0.5484 3.0716 3.0716 3.3621 3.3621 5.5786 5.5786 8.1785 8.1785 11.3571 11.3571 13.9749 13.9749 17.9350 17.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.7460 ( 1750 PWs) bands (ev): -15.4344 -15.4344 -5.0711 -5.0711 -5.0244 -5.0244 -2.9762 -2.9762 -2.8711 -2.8711 -2.8227 -2.8227 0.8432 0.8432 2.7231 2.7231 3.2423 3.2423 5.4477 5.4477 8.6419 8.6419 10.2249 10.2249 13.6792 13.6792 18.6651 18.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.5861 ( 1739 PWs) bands (ev): -15.4446 -15.4446 -5.0494 -5.0494 -5.0076 -5.0076 -2.9284 -2.9284 -2.8458 -2.8458 -2.7948 -2.7948 1.3341 1.3341 2.3764 2.3764 3.0119 3.0119 4.6491 4.6491 8.9861 8.9861 10.5608 10.5608 13.5894 13.5894 17.5341 17.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2096-0.4262 ( 1736 PWs) bands (ev): -15.4593 -15.4593 -5.0421 -5.0421 -4.9927 -4.9927 -2.9110 -2.9110 -2.8358 -2.8358 -2.7396 -2.7396 1.6975 1.6975 2.3727 2.3727 2.8145 2.8145 3.7473 3.7473 8.8386 8.8386 12.1499 12.1499 13.7626 13.7626 16.4495 16.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783-0.0033 ( 1736 PWs) bands (ev): -15.4593 -15.4593 -5.0421 -5.0421 -4.9927 -4.9927 -2.9110 -2.9110 -2.8358 -2.8358 -2.7396 -2.7396 1.6975 1.6975 2.3727 2.3727 2.8145 2.8145 3.7473 3.7473 8.8386 8.8386 12.1499 12.1499 13.7626 13.7626 16.4495 16.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783 0.1565 ( 1741 PWs) bands (ev): -15.4559 -15.4559 -5.0406 -5.0406 -5.0203 -5.0203 -2.9135 -2.9135 -2.8654 -2.8654 -2.7838 -2.7838 1.2496 1.2496 2.6796 2.6796 2.7713 2.7713 4.3081 4.3081 9.0065 9.0065 11.9438 11.9438 13.2655 13.2655 17.6773 17.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783 0.3164 ( 1753 PWs) bands (ev): -15.4471 -15.4471 -5.0632 -5.0632 -5.0293 -5.0293 -2.9456 -2.9456 -2.8922 -2.8922 -2.8161 -2.8161 0.8571 0.8571 2.8053 2.8053 3.0574 3.0574 4.9364 4.9364 8.9749 8.9749 11.4486 11.4486 13.3493 13.3493 19.1302 19.1302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783 0.4763 ( 1760 PWs) bands (ev): -15.4379 -15.4379 -5.0842 -5.0842 -5.0283 -5.0283 -2.9924 -2.9924 -2.8924 -2.8924 -2.8196 -2.8196 0.6267 0.6267 3.0126 3.0126 3.2548 3.2548 5.3812 5.3812 8.3458 8.3458 11.7904 11.7904 13.5516 13.5516 17.7265 17.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783-0.6429 ( 1753 PWs) bands (ev): -15.4339 -15.4339 -5.0861 -5.0861 -5.0205 -5.0205 -2.9943 -2.9943 -2.8893 -2.8893 -2.8084 -2.8084 0.6267 0.6267 3.1386 3.1386 3.1806 3.1806 5.5490 5.5490 8.0199 8.0199 11.8382 11.8382 13.3092 13.3092 17.4630 17.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783-0.4830 ( 1755 PWs) bands (ev): -15.4374 -15.4374 -5.0737 -5.0737 -5.0030 -5.0030 -2.9608 -2.9608 -2.8663 -2.8663 -2.7995 -2.7995 0.8877 0.8877 2.8184 2.8184 3.0822 3.0822 5.2687 5.2687 8.5186 8.5186 10.9686 10.9686 13.1447 13.1447 18.5547 18.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783-0.3231 ( 1744 PWs) bands (ev): -15.4463 -15.4463 -5.0577 -5.0577 -4.9853 -4.9853 -2.9123 -2.9123 -2.8687 -2.8687 -2.7585 -2.7585 1.4105 1.4105 2.4691 2.4691 2.7427 2.7427 4.6940 4.6940 9.0199 9.0199 10.9237 10.9237 12.8400 12.8400 18.5234 18.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8783-0.1632 ( 1726 PWs) bands (ev): -15.4553 -15.4553 -5.0471 -5.0471 -4.9795 -4.9795 -2.8992 -2.8992 -2.8542 -2.8542 -2.7247 -2.7247 2.0256 2.0256 2.2075 2.2075 2.4674 2.4674 4.0427 4.0427 8.8757 8.8757 11.9791 11.9791 12.9027 12.9027 17.2926 17.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.0409 ( 1739 PWs) bands (ev): -15.4446 -15.4446 -5.0494 -5.0494 -5.0076 -5.0076 -2.9284 -2.9284 -2.8458 -2.8458 -2.7948 -2.7948 1.3341 1.3341 2.3764 2.3764 3.0119 3.0119 4.6491 4.6491 8.9861 8.9861 10.5608 10.5608 13.5894 13.5894 17.5341 17.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228 0.1190 ( 1743 PWs) bands (ev): -15.4402 -15.4402 -5.0464 -5.0464 -5.0224 -5.0224 -2.9254 -2.9254 -2.8723 -2.8723 -2.8086 -2.8086 1.2423 1.2423 2.5577 2.5577 2.7964 2.7964 5.0089 5.0089 8.9983 8.9983 10.7308 10.7308 12.7414 12.7414 18.8665 18.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228 0.2789 ( 1753 PWs) bands (ev): -15.4356 -15.4356 -5.0611 -5.0611 -5.0118 -5.0118 -2.9403 -2.9403 -2.8695 -2.8695 -2.8147 -2.8147 1.1303 1.1303 2.5067 2.5067 2.9308 2.9308 5.3014 5.3014 9.0132 9.0132 10.7487 10.7487 12.4244 12.4244 19.1596 19.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228 0.4387 ( 1761 PWs) bands (ev): -15.4334 -15.4334 -5.0713 -5.0713 -4.9965 -4.9965 -2.9522 -2.9522 -2.8598 -2.8598 -2.7986 -2.7986 0.9908 0.9908 2.5526 2.5526 3.1499 3.1499 5.2830 5.2830 8.7835 8.7835 10.8514 10.8514 12.9660 12.9660 17.8202 17.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.6805 ( 1762 PWs) bands (ev): -15.4351 -15.4351 -5.0738 -5.0738 -4.9812 -4.9812 -2.9431 -2.9431 -2.8658 -2.8658 -2.7682 -2.7682 0.9570 0.9570 2.6953 2.6953 3.1167 3.1167 5.1062 5.1062 8.6369 8.6369 11.4684 11.4684 12.7029 12.7029 17.9095 17.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.5206 ( 1759 PWs) bands (ev): -15.4396 -15.4396 -5.0718 -5.0718 -4.9694 -4.9694 -2.9432 -2.9432 -2.8367 -2.8367 -2.7663 -2.7663 1.1347 1.1347 2.4630 2.4630 3.0845 3.0845 4.9918 4.9918 8.8531 8.8531 11.3171 11.3171 12.5652 12.5652 17.3862 17.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.3607 ( 1750 PWs) bands (ev): -15.4442 -15.4442 -5.0657 -5.0657 -4.9701 -4.9701 -2.9291 -2.9291 -2.8459 -2.8459 -2.7570 -2.7570 1.3973 1.3973 2.2842 2.2842 2.8831 2.8831 4.8885 4.8885 9.0687 9.0687 11.2344 11.2344 12.2188 12.2188 18.3879 18.3879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7228-0.2008 ( 1744 PWs) bands (ev): -15.4463 -15.4463 -5.0577 -5.0577 -4.9853 -4.9853 -2.9123 -2.9123 -2.8687 -2.8687 -2.7585 -2.7585 1.4105 1.4105 2.4691 2.4691 2.7427 2.7427 4.6940 4.6940 9.0199 9.0199 10.9237 10.9237 12.8400 12.8400 18.5234 18.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.0785 ( 1750 PWs) bands (ev): -15.4344 -15.4344 -5.0711 -5.0711 -5.0244 -5.0244 -2.9762 -2.9762 -2.8711 -2.8711 -2.8227 -2.8227 0.8432 0.8432 2.7231 2.7231 3.2423 3.2423 5.4477 5.4477 8.6419 8.6419 10.2249 10.2249 13.6792 13.6792 18.6651 18.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674 0.0814 ( 1747 PWs) bands (ev): -15.4323 -15.4323 -5.0644 -5.0644 -5.0217 -5.0217 -2.9571 -2.9571 -2.8786 -2.8786 -2.8184 -2.8184 0.9717 0.9717 2.7108 2.7108 2.9864 2.9864 5.4508 5.4508 9.0758 9.0758 10.0463 10.0463 12.9321 12.9321 19.7842 19.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674 0.2413 ( 1759 PWs) bands (ev): -15.4323 -15.4323 -5.0627 -5.0627 -4.9929 -4.9929 -2.9377 -2.9377 -2.8445 -2.8445 -2.8019 -2.8019 1.2275 1.2275 2.4869 2.4869 2.8772 2.8772 5.1265 5.1265 9.3216 9.3216 10.4942 10.4942 12.3435 12.3435 18.1253 18.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674 0.4012 ( 1758 PWs) bands (ev): -15.4344 -15.4344 -5.0635 -5.0635 -4.9583 -4.9583 -2.9229 -2.9229 -2.8350 -2.8350 -2.7395 -2.7395 1.5029 1.5029 2.1661 2.1661 3.0087 3.0087 4.6288 4.6288 9.5676 9.5676 10.4624 10.4624 12.8248 12.8248 16.7208 16.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.7180 ( 1766 PWs) bands (ev): -15.4375 -15.4375 -5.0648 -5.0648 -4.9389 -4.9389 -2.8984 -2.8984 -2.8602 -2.8602 -2.6911 -2.6911 1.5419 1.5419 2.2825 2.2825 2.8597 2.8597 4.4488 4.4488 9.5230 9.5230 10.9703 10.9703 12.4108 12.4108 17.2379 17.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.5581 ( 1758 PWs) bands (ev): -15.4396 -15.4396 -5.0677 -5.0677 -4.9433 -4.9433 -2.9177 -2.9177 -2.8454 -2.8454 -2.7086 -2.7086 1.4630 1.4630 2.1880 2.1880 2.9875 2.9875 4.6571 4.6571 9.3267 9.3267 11.2034 11.2034 12.2601 12.2601 17.6970 17.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.3983 ( 1759 PWs) bands (ev): -15.4396 -15.4396 -5.0718 -5.0718 -4.9694 -4.9694 -2.9432 -2.9432 -2.8367 -2.8367 -2.7663 -2.7663 1.1347 1.1347 2.4630 2.4630 3.0845 3.0845 4.9918 4.9918 8.8531 8.8531 11.3171 11.3171 12.5652 12.5652 17.3862 17.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5674-0.2384 ( 1755 PWs) bands (ev): -15.4374 -15.4374 -5.0737 -5.0737 -5.0030 -5.0030 -2.9608 -2.9608 -2.8663 -2.8663 -2.7995 -2.7995 0.8877 0.8877 2.8184 2.8184 3.0822 3.0822 5.2687 5.2687 8.5186 8.5186 10.9686 10.9686 13.1447 13.1447 18.5547 18.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.1161 ( 1751 PWs) bands (ev): -15.4346 -15.4346 -5.0909 -5.0909 -5.0348 -5.0348 -3.0132 -3.0132 -2.8992 -2.8992 -2.8216 -2.8216 0.5484 0.5484 3.0716 3.0716 3.3621 3.3621 5.5786 5.5786 8.1785 8.1785 11.3571 11.3571 13.9749 13.9749 17.9350 17.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120 0.0438 ( 1757 PWs) bands (ev): -15.4368 -15.4368 -5.0789 -5.0789 -5.0225 -5.0225 -2.9715 -2.9715 -2.8960 -2.8960 -2.8126 -2.8126 0.7012 0.7012 2.9671 2.9671 3.1445 3.1445 5.2704 5.2704 8.9300 8.9300 10.9143 10.9143 13.4888 13.4888 18.4120 18.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120 0.2037 ( 1764 PWs) bands (ev): -15.4391 -15.4391 -5.0671 -5.0671 -4.9829 -4.9829 -2.9264 -2.9264 -2.8632 -2.8632 -2.7659 -2.7659 1.0690 1.0690 2.6817 2.6817 2.9540 2.9540 4.6769 4.6769 9.4713 9.4713 11.1083 11.1083 12.9636 12.9636 16.8758 16.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120 0.3636 ( 1766 PWs) bands (ev): -15.4403 -15.4403 -5.0627 -5.0627 -4.9391 -4.9391 -2.9091 -2.9091 -2.8343 -2.8343 -2.6868 -2.6868 1.6004 1.6004 2.2967 2.2967 2.9463 2.9463 3.9732 3.9732 9.5583 9.5583 11.4809 11.4809 13.0307 13.0307 15.6117 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.7556 ( 1772 PWs) bands (ev): -15.4396 -15.4396 -5.0616 -5.0616 -4.9210 -4.9210 -2.8928 -2.8928 -2.8430 -2.8430 -2.6498 -2.6498 1.9854 1.9854 2.2597 2.2597 2.5469 2.5469 3.9128 3.9128 9.6576 9.6576 11.4935 11.4935 12.3930 12.3930 16.1189 16.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.5957 ( 1766 PWs) bands (ev): -15.4375 -15.4375 -5.0648 -5.0648 -4.9389 -4.9389 -2.8984 -2.8984 -2.8602 -2.8602 -2.6911 -2.6911 1.5419 1.5419 2.2825 2.2825 2.8597 2.8597 4.4488 4.4488 9.5230 9.5230 10.9703 10.9703 12.4108 12.4108 17.2379 17.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.4358 ( 1762 PWs) bands (ev): -15.4351 -15.4351 -5.0738 -5.0738 -4.9812 -4.9812 -2.9431 -2.9431 -2.8658 -2.8658 -2.7682 -2.7682 0.9570 0.9570 2.6953 2.6953 3.1167 3.1167 5.1062 5.1062 8.6369 8.6369 11.4684 11.4684 12.7029 12.7029 17.9095 17.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4120-0.2759 ( 1753 PWs) bands (ev): -15.4339 -15.4339 -5.0861 -5.0861 -5.0205 -5.0205 -2.9943 -2.9943 -2.8893 -2.8893 -2.8084 -2.8084 0.6267 0.6267 3.1386 3.1386 3.1806 3.1806 5.5490 5.5490 8.0199 8.0199 11.8382 11.8382 13.3092 13.3092 17.4630 17.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3421 0.2048 ( 1756 PWs) bands (ev): -15.4338 -15.4338 -5.0961 -5.0961 -5.0360 -5.0360 -3.0280 -3.0280 -2.9010 -2.9010 -2.8177 -2.8177 0.5034 0.5034 3.2384 3.2384 3.3689 3.3689 5.7622 5.7622 7.5528 7.5528 11.9875 11.9875 14.0870 14.0870 16.8355 16.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3421 0.3647 ( 1757 PWs) bands (ev): -15.4349 -15.4349 -5.0859 -5.0859 -5.0225 -5.0225 -2.9940 -2.9940 -2.8917 -2.8917 -2.8106 -2.8106 0.6296 0.6296 3.1213 3.1213 3.2060 3.2060 5.4984 5.4984 8.0520 8.0520 11.7167 11.7167 13.5104 13.5104 17.5565 17.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3421 0.5246 ( 1764 PWs) bands (ev): -15.4376 -15.4376 -5.0703 -5.0703 -4.9831 -4.9831 -2.9330 -2.9330 -2.8681 -2.8681 -2.7673 -2.7673 1.0124 1.0124 2.6718 2.6718 3.0609 3.0609 4.8551 4.8551 9.0650 9.0650 11.1724 11.1724 13.0642 13.0642 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3421 0.6845 ( 1766 PWs) bands (ev): -15.4403 -15.4403 -5.0627 -5.0627 -4.9391 -4.9391 -2.9091 -2.9091 -2.8343 -2.8343 -2.6868 -2.6868 1.6004 1.6004 2.2967 2.2967 2.9463 2.9463 3.9732 3.9732 9.5583 9.5583 11.4809 11.4809 13.0307 13.0307 15.6117 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3421-0.4347 ( 1772 PWs) bands (ev): -15.4414 -15.4414 -5.0610 -5.0610 -4.9204 -4.9204 -2.9047 -2.9047 -2.8190 -2.8190 -2.6459 -2.6459 1.9043 1.9043 2.3191 2.3191 2.9781 2.9781 3.2974 3.2974 9.5350 9.5350 11.9930 11.9930 13.3510 13.3510 14.6663 14.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976 0.1673 ( 1746 PWs) bands (ev): -15.4382 -15.4382 -5.0831 -5.0831 -5.0306 -5.0306 -2.9971 -2.9971 -2.8893 -2.8893 -2.8195 -2.8195 0.6380 0.6380 3.0694 3.0694 3.2688 3.2688 5.3954 5.3954 8.1067 8.1067 11.4696 11.4696 13.8998 13.8998 18.0387 18.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976 0.3271 ( 1757 PWs) bands (ev): -15.4434 -15.4434 -5.0832 -5.0832 -5.0128 -5.0128 -2.9763 -2.9763 -2.8808 -2.8808 -2.8077 -2.8077 0.6918 0.6918 2.9856 2.9856 3.2195 3.2195 5.1279 5.1279 8.4472 8.4472 12.0136 12.0136 13.3935 13.3935 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976 0.4870 ( 1761 PWs) bands (ev): -15.4462 -15.4462 -5.0752 -5.0752 -4.9799 -4.9799 -2.9353 -2.9353 -2.8716 -2.8716 -2.7617 -2.7617 0.9762 0.9762 2.5608 2.5608 3.1535 3.1535 4.7995 4.7995 9.1393 9.1393 11.8431 11.8431 12.8766 12.8766 17.7117 17.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976 0.6469 ( 1759 PWs) bands (ev): -15.4449 -15.4449 -5.0673 -5.0673 -4.9495 -4.9495 -2.9021 -2.9021 -2.8663 -2.8663 -2.7001 -2.7001 1.3545 1.3545 2.3395 2.3395 2.9943 2.9943 4.3084 4.3084 9.5347 9.5347 11.8079 11.8079 12.6929 12.6929 16.3522 16.3522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976-0.4723 ( 1766 PWs) bands (ev): -15.4403 -15.4403 -5.0627 -5.0627 -4.9391 -4.9391 -2.9091 -2.9091 -2.8343 -2.8343 -2.6868 -2.6868 1.6004 1.6004 2.2967 2.2967 2.9463 2.9463 3.9732 3.9732 9.5583 9.5583 11.4809 11.4809 13.0307 13.0307 15.6117 15.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976-0.3124 ( 1762 PWs) bands (ev): -15.4351 -15.4351 -5.0606 -5.0606 -4.9565 -4.9565 -2.9239 -2.9239 -2.8162 -2.8162 -2.7410 -2.7410 1.6921 1.6921 2.0919 2.0919 2.8930 2.8930 4.4254 4.4254 9.6186 9.6186 10.9426 10.9426 12.4042 12.4042 16.6711 16.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976-0.1525 ( 1759 PWs) bands (ev): -15.4323 -15.4323 -5.0627 -5.0627 -4.9929 -4.9929 -2.9377 -2.9377 -2.8445 -2.8445 -2.8019 -2.8019 1.2275 1.2275 2.4869 2.4869 2.8772 2.8772 5.1265 5.1265 9.3216 9.3216 10.4942 10.4942 12.3435 12.3435 18.1253 18.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4976 0.0074 ( 1750 PWs) bands (ev): -15.4336 -15.4336 -5.0722 -5.0722 -5.0242 -5.0242 -2.9735 -2.9735 -2.8825 -2.8825 -2.8182 -2.8182 0.8262 0.8262 2.8744 2.8744 3.0755 3.0755 5.5023 5.5023 8.4492 8.4492 10.8245 10.8245 13.1648 13.1648 19.0727 19.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530 0.1297 ( 1742 PWs) bands (ev): -15.4488 -15.4488 -5.0563 -5.0563 -5.0160 -5.0160 -2.9347 -2.9347 -2.8687 -2.8687 -2.7980 -2.7980 1.0470 1.0470 2.6930 2.6930 3.0380 3.0380 4.6652 4.6652 8.8653 8.8653 11.1283 11.1283 13.7490 13.7490 17.7581 17.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530 0.2896 ( 1751 PWs) bands (ev): -15.4541 -15.4541 -5.0687 -5.0687 -4.9997 -4.9997 -2.9334 -2.9334 -2.8792 -2.8792 -2.7808 -2.7808 1.0023 1.0023 2.6437 2.6437 3.0560 3.0560 4.6744 4.6744 9.0314 9.0314 11.7295 11.7295 13.2433 13.2433 18.9047 18.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530 0.4495 ( 1752 PWs) bands (ev): -15.4531 -15.4531 -5.0753 -5.0753 -4.9853 -4.9853 -2.9413 -2.9413 -2.8667 -2.8667 -2.7733 -2.7733 1.0249 1.0249 2.4161 2.4161 3.1822 3.1822 4.7872 4.7872 9.2533 9.2533 11.8145 11.8145 12.9499 12.9499 18.3378 18.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530 0.6093 ( 1761 PWs) bands (ev): -15.4462 -15.4462 -5.0752 -5.0752 -4.9799 -4.9799 -2.9353 -2.9353 -2.8716 -2.8716 -2.7617 -2.7617 0.9762 0.9762 2.5608 2.5608 3.1535 3.1535 4.7995 4.7995 9.1393 9.1393 11.8431 11.8431 12.8766 12.8766 17.7117 17.7117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530-0.5099 ( 1764 PWs) bands (ev): -15.4376 -15.4376 -5.0703 -5.0703 -4.9831 -4.9831 -2.9330 -2.9330 -2.8681 -2.8681 -2.7673 -2.7673 1.0124 1.0124 2.6718 2.6718 3.0609 3.0609 4.8551 4.8551 9.0650 9.0650 11.1724 11.1724 13.0642 13.0642 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530-0.3500 ( 1759 PWs) bands (ev): -15.4323 -15.4323 -5.0627 -5.0627 -4.9929 -4.9929 -2.9377 -2.9377 -2.8445 -2.8445 -2.8019 -2.8019 1.2275 1.2275 2.4869 2.4869 2.8772 2.8772 5.1265 5.1265 9.3216 9.3216 10.4942 10.4942 12.3435 12.3435 18.1253 18.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530-0.1901 ( 1746 PWs) bands (ev): -15.4334 -15.4334 -5.0530 -5.0530 -5.0084 -5.0084 -2.9210 -2.9210 -2.8718 -2.8718 -2.8084 -2.8084 1.3999 1.3999 2.4486 2.4486 2.6243 2.6243 5.2615 5.2615 9.3254 9.3254 10.6097 10.6097 11.7556 11.7556 19.9984 19.9984 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6530-0.0302 ( 1743 PWs) bands (ev): -15.4402 -15.4402 -5.0464 -5.0464 -5.0224 -5.0224 -2.9254 -2.9254 -2.8723 -2.8723 -2.8086 -2.8086 1.2423 1.2423 2.5577 2.5577 2.7964 2.7964 5.0089 5.0089 8.9983 8.9983 10.7308 10.7308 12.7414 12.7414 18.8665 18.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084 0.0921 ( 1736 PWs) bands (ev): -15.4593 -15.4593 -5.0421 -5.0421 -4.9927 -4.9927 -2.9110 -2.9110 -2.8358 -2.8358 -2.7396 -2.7396 1.6975 1.6975 2.3727 2.3727 2.8145 2.8145 3.7473 3.7473 8.8386 8.8386 12.1499 12.1499 13.7626 13.7626 16.4495 16.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084 0.2520 ( 1747 PWs) bands (ev): -15.4607 -15.4607 -5.0528 -5.0528 -4.9913 -4.9913 -2.9020 -2.9020 -2.8734 -2.8734 -2.7420 -2.7420 1.4245 1.4245 2.5009 2.5009 2.7690 2.7690 4.1321 4.1321 9.0197 9.0197 12.2206 12.2206 13.1686 13.1686 17.4833 17.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084 0.4119 ( 1751 PWs) bands (ev): -15.4541 -15.4541 -5.0687 -5.0687 -4.9997 -4.9997 -2.9334 -2.9334 -2.8792 -2.8792 -2.7808 -2.7808 1.0023 1.0023 2.6437 2.6437 3.0560 3.0560 4.6744 4.6744 9.0314 9.0314 11.7295 11.7295 13.2433 13.2433 18.9047 18.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084 0.5718 ( 1757 PWs) bands (ev): -15.4434 -15.4434 -5.0832 -5.0832 -5.0128 -5.0128 -2.9763 -2.9763 -2.8808 -2.8808 -2.8077 -2.8077 0.6918 0.6918 2.9856 2.9856 3.2195 3.2195 5.1279 5.1279 8.4472 8.4472 12.0136 12.0136 13.3935 13.3935 17.8134 17.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084-0.5474 ( 1757 PWs) bands (ev): -15.4349 -15.4349 -5.0859 -5.0859 -5.0225 -5.0225 -2.9940 -2.9940 -2.8917 -2.8917 -2.8106 -2.8106 0.6296 0.6296 3.1213 3.1213 3.2060 3.2060 5.4984 5.4984 8.0520 8.0520 11.7167 11.7167 13.5104 13.5104 17.5565 17.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084-0.3875 ( 1750 PWs) bands (ev): -15.4336 -15.4336 -5.0722 -5.0722 -5.0242 -5.0242 -2.9735 -2.9735 -2.8825 -2.8825 -2.8182 -2.8182 0.8262 0.8262 2.8744 2.8744 3.0755 3.0755 5.5023 5.5023 8.4492 8.4492 10.8245 10.8245 13.1648 13.1648 19.0727 19.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084-0.2277 ( 1743 PWs) bands (ev): -15.4402 -15.4402 -5.0464 -5.0464 -5.0224 -5.0224 -2.9254 -2.9254 -2.8723 -2.8723 -2.8086 -2.8086 1.2423 1.2423 2.5577 2.5577 2.7964 2.7964 5.0089 5.0089 8.9983 8.9983 10.7308 10.7308 12.7414 12.7414 18.8665 18.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8084-0.0678 ( 1744 PWs) bands (ev): -15.4509 -15.4509 -5.0356 -5.0356 -5.0086 -5.0086 -2.9134 -2.9134 -2.8357 -2.8357 -2.7770 -2.7770 1.7030 1.7030 2.2516 2.2516 2.7267 2.7267 4.2513 4.2513 8.8705 8.8705 11.7353 11.7353 12.9264 12.9264 17.4990 17.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.3551 ( 1744 PWs) bands (ev): -15.4636 -15.4636 -5.0401 -5.0401 -4.9806 -4.9806 -2.9091 -2.9091 -2.8188 -2.8188 -2.7072 -2.7072 2.0681 2.0681 2.5387 2.5387 2.8243 2.8243 2.8769 2.8769 8.7299 8.7299 12.8896 12.8896 14.1611 14.1611 15.4212 15.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.5150 ( 1736 PWs) bands (ev): -15.4593 -15.4593 -5.0421 -5.0421 -4.9927 -4.9927 -2.9110 -2.9110 -2.8358 -2.8358 -2.7396 -2.7396 1.6975 1.6975 2.3727 2.3727 2.8145 2.8145 3.7473 3.7473 8.8386 8.8386 12.1499 12.1499 13.7626 13.7626 16.4495 16.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.6749 ( 1742 PWs) bands (ev): -15.4488 -15.4488 -5.0563 -5.0563 -5.0160 -5.0160 -2.9347 -2.9347 -2.8687 -2.8687 -2.7980 -2.7980 1.0470 1.0470 2.6930 2.6930 3.0380 3.0380 4.6652 4.6652 8.8653 8.8653 11.1283 11.1283 13.7490 13.7490 17.7581 17.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795 0.8348 ( 1746 PWs) bands (ev): -15.4382 -15.4382 -5.0831 -5.0831 -5.0306 -5.0306 -2.9971 -2.9971 -2.8893 -2.8893 -2.8195 -2.8195 0.6380 0.6380 3.0694 3.0694 3.2688 3.2688 5.3954 5.3954 8.1067 8.1067 11.4696 11.4696 13.8998 13.8998 18.0387 18.0387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2795-0.2844 ( 1756 PWs) bands (ev): -15.4338 -15.4338 -5.0961 -5.0961 -5.0360 -5.0360 -3.0280 -3.0280 -2.9010 -2.9010 -2.8177 -2.8177 0.5034 0.5034 3.2384 3.2384 3.3689 3.3689 5.7622 5.7622 7.5528 7.5528 11.9875 11.9875 14.0870 14.0870 16.8355 16.8355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6889 ev ! total energy = -165.25803665 Ry Harris-Foulkes estimate = -165.25803663 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.63989169 Ry hartree contribution = 39.99941893 Ry xc contribution = -41.76371547 Ry ewald contribution = -112.85384842 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file TlF.save init_run : 7.48s CPU 18.42s WALL ( 1 calls) electrons : 139.47s CPU 142.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 5.21s WALL ( 1 calls) potinit : 0.40s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 120.12s CPU 121.31s WALL ( 9 calls) sum_band : 18.10s CPU 18.59s WALL ( 9 calls) v_of_rho : 0.24s CPU 1.03s WALL ( 10 calls) v_h : 0.05s CPU 0.12s WALL ( 10 calls) v_xc : 0.19s CPU 0.67s WALL ( 10 calls) newd : 0.88s CPU 0.98s WALL ( 10 calls) mix_rho : 0.27s CPU 1.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.39s WALL ( 4940 calls) cegterg : 115.68s CPU 115.99s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 0.63s CPU 1.50s WALL ( 2340 calls) addusdens : 0.21s CPU 0.24s WALL ( 9 calls) Called by *egterg: h_psi : 73.99s CPU 76.86s WALL ( 8099 calls) s_psi : 3.56s CPU 4.28s WALL ( 8099 calls) g_psi : 0.08s CPU 0.12s WALL ( 5499 calls) cdiaghg : 20.95s CPU 20.29s WALL ( 7839 calls) cegterg:over : 8.04s CPU 6.72s WALL ( 5499 calls) cegterg:upda : 0.34s CPU 0.92s WALL ( 5499 calls) cegterg:last : 0.09s CPU 0.50s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 65.21s CPU 68.11s WALL ( 8099 calls) h_psi:vnl : 8.73s CPU 8.61s WALL ( 8099 calls) add_vuspsi : 1.21s CPU 2.97s WALL ( 8099 calls) General routines calbec : 10.29s CPU 7.45s WALL ( 10439 calls) fft : 0.48s CPU 1.45s WALL ( 294 calls) ffts : 0.03s CPU 0.07s WALL ( 76 calls) fftw : 75.75s CPU 78.17s WALL ( 775936 calls) interpolate : 0.10s CPU 0.16s WALL ( 76 calls) Parallel routines fft_scatter : 52.17s CPU 54.51s WALL ( 776306 calls) PWSCF : 2m42.60s CPU 3m23.53s WALL This run was terminated on: 3:45:51 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=