Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 24 7 2671 378 69 Max 88 25 8 2676 395 73 Sum 3165 869 287 96265 13887 2573 bravais-lattice index = 14 lattice parameter (alat) = 9.9451 a.u. unit-cell volume = 353.6398 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.945071 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.774838 celldm(5)= 0.774838 celldm(6)= 0.774838 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.774838 0.632160 0.000000 ) a(3) = ( 0.774838 0.275981 0.568736 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.225700 -0.767612 ) b(2) = ( 0.000000 1.581879 -0.767612 ) b(3) = ( 0.000000 0.000000 1.758286 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.2197857), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4395714), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6593571), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.8791428), wk = 0.0019531 k( 6) = ( 0.0000000 0.1977348 -0.0959515), wk = 0.0039062 k( 7) = ( 0.0000000 0.1977348 0.1238342), wk = 0.0039062 k( 8) = ( 0.0000000 0.1977348 0.3436199), wk = 0.0039062 k( 9) = ( 0.0000000 0.1977348 0.5634056), wk = 0.0039062 k( 10) = ( 0.0000000 0.1977348 -0.9750943), wk = 0.0039062 k( 11) = ( 0.0000000 0.1977348 -0.7553086), wk = 0.0039062 k( 12) = ( 0.0000000 0.1977348 -0.5355229), wk = 0.0039062 k( 13) = ( 0.0000000 0.1977348 -0.3157372), wk = 0.0039062 k( 14) = ( 0.0000000 0.3954697 -0.1919029), wk = 0.0039062 k( 15) = ( 0.0000000 0.3954697 0.0278827), wk = 0.0039062 k( 16) = ( 0.0000000 0.3954697 0.2476684), wk = 0.0039062 k( 17) = ( 0.0000000 0.3954697 0.4674541), wk = 0.0039062 k( 18) = ( 0.0000000 0.3954697 -1.0710457), wk = 0.0039062 k( 19) = ( 0.0000000 0.3954697 -0.8512600), wk = 0.0039062 k( 20) = ( 0.0000000 0.3954697 -0.6314743), wk = 0.0039062 k( 21) = ( 0.0000000 0.3954697 -0.4116886), wk = 0.0039062 k( 22) = ( 0.0000000 0.5932045 -0.2878544), wk = 0.0039062 k( 23) = ( 0.0000000 0.5932045 -0.0680687), wk = 0.0039062 k( 24) = ( 0.0000000 0.5932045 0.1517170), wk = 0.0039062 k( 25) = ( 0.0000000 0.5932045 0.3715027), wk = 0.0039062 k( 26) = ( 0.0000000 0.5932045 -1.1669972), wk = 0.0039062 k( 27) = ( 0.0000000 0.5932045 -0.9472115), wk = 0.0039062 k( 28) = ( 0.0000000 0.5932045 -0.7274258), wk = 0.0039062 k( 29) = ( 0.0000000 0.5932045 -0.5076401), wk = 0.0039062 k( 30) = ( 0.0000000 -0.7909394 0.3838059), wk = 0.0019531 k( 31) = ( 0.0000000 -0.7909394 0.6035916), wk = 0.0039062 k( 32) = ( 0.0000000 -0.7909394 0.8233773), wk = 0.0039062 k( 33) = ( 0.0000000 -0.7909394 1.0431630), wk = 0.0039062 k( 34) = ( 0.0000000 -0.7909394 -0.4953369), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1532125 -0.0959515), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1532125 0.1238342), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1532125 0.3436199), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1532125 0.5634056), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1532125 -0.9750943), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1532125 -0.7553086), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1532125 -0.5355229), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1532125 -0.3157372), wk = 0.0039062 k( 43) = ( 0.1250000 0.0445224 -0.1919029), wk = 0.0039062 k( 44) = ( 0.1250000 0.0445224 0.0278827), wk = 0.0039062 k( 45) = ( 0.1250000 0.0445224 0.2476684), wk = 0.0039062 k( 46) = ( 0.1250000 0.0445224 0.4674541), wk = 0.0039062 k( 47) = ( 0.1250000 0.0445224 -1.0710457), wk = 0.0039062 k( 48) = ( 0.1250000 0.0445224 -0.8512600), wk = 0.0039062 k( 49) = ( 0.1250000 0.0445224 -0.6314743), wk = 0.0039062 k( 50) = ( 0.1250000 0.0445224 -0.4116886), wk = 0.0039062 k( 51) = ( 0.1250000 0.2422572 -0.2878544), wk = 0.0039062 k( 52) = ( 0.1250000 0.2422572 -0.0680687), wk = 0.0039062 k( 53) = ( 0.1250000 0.2422572 0.1517170), wk = 0.0039062 k( 54) = ( 0.1250000 0.2422572 0.3715027), wk = 0.0039062 k( 55) = ( 0.1250000 0.2422572 -1.1669972), wk = 0.0039062 k( 56) = ( 0.1250000 0.2422572 -0.9472115), wk = 0.0039062 k( 57) = ( 0.1250000 0.2422572 -0.7274258), wk = 0.0039062 k( 58) = ( 0.1250000 0.2422572 -0.5076401), wk = 0.0039062 k( 59) = ( 0.1250000 0.4399920 -0.3838059), wk = 0.0039062 k( 60) = ( 0.1250000 0.4399920 -0.1640202), wk = 0.0039062 k( 61) = ( 0.1250000 0.4399920 0.0557655), wk = 0.0039062 k( 62) = ( 0.1250000 0.4399920 0.2755512), wk = 0.0039062 k( 63) = ( 0.1250000 0.4399920 -1.2629487), wk = 0.0039062 k( 64) = ( 0.1250000 0.4399920 -1.0431630), wk = 0.0039062 k( 65) = ( 0.1250000 0.4399920 -0.8233773), wk = 0.0039062 k( 66) = ( 0.1250000 0.4399920 -0.6035916), wk = 0.0039062 k( 67) = ( 0.1250000 -0.9441518 0.2878544), wk = 0.0039062 k( 68) = ( 0.1250000 -0.9441518 0.5076401), wk = 0.0039062 k( 69) = ( 0.1250000 -0.9441518 0.7274258), wk = 0.0039062 k( 70) = ( 0.1250000 -0.9441518 0.9472115), wk = 0.0039062 k( 71) = ( 0.1250000 -0.9441518 -0.5912884), wk = 0.0039062 k( 72) = ( 0.1250000 -0.9441518 -0.3715027), wk = 0.0039062 k( 73) = ( 0.1250000 -0.9441518 -0.1517170), wk = 0.0039062 k( 74) = ( 0.1250000 -0.9441518 0.0680687), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7464170 0.1919029), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7464170 0.4116886), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7464170 0.6314743), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7464170 0.8512600), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7464170 -0.6872398), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7464170 -0.4674541), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7464170 -0.2476684), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7464170 -0.0278827), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5486822 0.0959515), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5486822 0.3157372), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5486822 0.5355229), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5486822 0.7553086), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5486822 -0.7831913), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5486822 -0.5634056), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5486822 -0.3436199), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5486822 -0.1238342), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3509473 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3509473 0.2197857), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3509473 0.4395714), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3509473 0.6593571), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3509473 -0.8791428), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3509473 -0.6593571), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3509473 -0.4395714), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3509473 -0.2197857), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3064250 -0.1919029), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3064250 0.0278827), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3064250 0.2476684), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3064250 0.4674541), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3064250 -1.0710457), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3064250 -0.8512600), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3064250 -0.6314743), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3064250 -0.4116886), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1086901 -0.2878544), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1086901 -0.0680687), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1086901 0.1517170), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1086901 0.3715027), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1086901 -1.1669972), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1086901 -0.9472115), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1086901 -0.7274258), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1086901 -0.5076401), wk = 0.0039062 k( 115) = ( 0.2500000 0.0890447 -0.3838059), wk = 0.0039062 k( 116) = ( 0.2500000 0.0890447 -0.1640202), wk = 0.0039062 k( 117) = ( 0.2500000 0.0890447 0.0557655), wk = 0.0039062 k( 118) = ( 0.2500000 0.0890447 0.2755512), wk = 0.0039062 k( 119) = ( 0.2500000 0.0890447 -1.2629487), wk = 0.0039062 k( 120) = ( 0.2500000 0.0890447 -1.0431630), wk = 0.0039062 k( 121) = ( 0.2500000 0.0890447 -0.8233773), wk = 0.0039062 k( 122) = ( 0.2500000 0.0890447 -0.6035916), wk = 0.0039062 k( 123) = ( 0.2500000 0.2867795 -0.4797574), wk = 0.0039062 k( 124) = ( 0.2500000 0.2867795 -0.2599717), wk = 0.0039062 k( 125) = ( 0.2500000 0.2867795 -0.0401860), wk = 0.0039062 k( 126) = ( 0.2500000 0.2867795 0.1795997), wk = 0.0039062 k( 127) = ( 0.2500000 0.2867795 -1.3589002), wk = 0.0039062 k( 128) = ( 0.2500000 0.2867795 -1.1391145), wk = 0.0039062 k( 129) = ( 0.2500000 0.2867795 -0.9193288), wk = 0.0039062 k( 130) = ( 0.2500000 0.2867795 -0.6995431), wk = 0.0039062 k( 131) = ( 0.2500000 -1.0973643 0.1919029), wk = 0.0039062 k( 132) = ( 0.2500000 -1.0973643 0.4116886), wk = 0.0039062 k( 133) = ( 0.2500000 -1.0973643 0.6314743), wk = 0.0039062 k( 134) = ( 0.2500000 -1.0973643 0.8512600), wk = 0.0039062 k( 135) = ( 0.2500000 -1.0973643 -0.6872398), wk = 0.0039062 k( 136) = ( 0.2500000 -1.0973643 -0.4674541), wk = 0.0039062 k( 137) = ( 0.2500000 -1.0973643 -0.2476684), wk = 0.0039062 k( 138) = ( 0.2500000 -1.0973643 -0.0278827), wk = 0.0039062 k( 139) = ( 0.2500000 -0.8996295 0.0959515), wk = 0.0039062 k( 140) = ( 0.2500000 -0.8996295 0.3157372), wk = 0.0039062 k( 141) = ( 0.2500000 -0.8996295 0.5355229), wk = 0.0039062 k( 142) = ( 0.2500000 -0.8996295 0.7553086), wk = 0.0039062 k( 143) = ( 0.2500000 -0.8996295 -0.7831913), wk = 0.0039062 k( 144) = ( 0.2500000 -0.8996295 -0.5634056), wk = 0.0039062 k( 145) = ( 0.2500000 -0.8996295 -0.3436199), wk = 0.0039062 k( 146) = ( 0.2500000 -0.8996295 -0.1238342), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7018947 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7018947 0.2197857), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7018947 0.4395714), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7018947 0.6593571), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7018947 -0.8791428), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7018947 -0.6593571), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7018947 -0.4395714), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7018947 -0.2197857), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5041598 -0.0959515), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5041598 0.1238342), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5041598 0.3436199), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5041598 0.5634056), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5041598 -0.9750943), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5041598 -0.7553086), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5041598 -0.5355229), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5041598 -0.3157372), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4596375 -0.2878544), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4596375 -0.0680687), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4596375 0.1517170), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4596375 0.3715027), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4596375 -1.1669972), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4596375 -0.9472115), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4596375 -0.7274258), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4596375 -0.5076401), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2619026 -0.3838059), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2619026 -0.1640202), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2619026 0.0557655), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2619026 0.2755512), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2619026 -1.2629487), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2619026 -1.0431630), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2619026 -0.8233773), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2619026 -0.6035916), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0641678 -0.4797574), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0641678 -0.2599717), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0641678 -0.0401860), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0641678 0.1795997), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0641678 -1.3589002), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0641678 -1.1391145), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0641678 -0.9193288), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0641678 -0.6995431), wk = 0.0039062 k( 187) = ( 0.3750000 0.1335671 -0.5757088), wk = 0.0039062 k( 188) = ( 0.3750000 0.1335671 -0.3559231), wk = 0.0039062 k( 189) = ( 0.3750000 0.1335671 -0.1361375), wk = 0.0039062 k( 190) = ( 0.3750000 0.1335671 0.0836482), wk = 0.0039062 k( 191) = ( 0.3750000 0.1335671 -1.4548516), wk = 0.0039062 k( 192) = ( 0.3750000 0.1335671 -1.2350659), wk = 0.0039062 k( 193) = ( 0.3750000 0.1335671 -1.0152802), wk = 0.0039062 k( 194) = ( 0.3750000 0.1335671 -0.7954945), wk = 0.0039062 k( 195) = ( 0.3750000 -1.2505768 0.0959515), wk = 0.0039062 k( 196) = ( 0.3750000 -1.2505768 0.3157372), wk = 0.0039062 k( 197) = ( 0.3750000 -1.2505768 0.5355229), wk = 0.0039062 k( 198) = ( 0.3750000 -1.2505768 0.7553086), wk = 0.0039062 k( 199) = ( 0.3750000 -1.2505768 -0.7831913), wk = 0.0039062 k( 200) = ( 0.3750000 -1.2505768 -0.5634056), wk = 0.0039062 k( 201) = ( 0.3750000 -1.2505768 -0.3436199), wk = 0.0039062 k( 202) = ( 0.3750000 -1.2505768 -0.1238342), wk = 0.0039062 k( 203) = ( 0.3750000 -1.0528420 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.0528420 0.2197857), wk = 0.0039062 k( 205) = ( 0.3750000 -1.0528420 0.4395714), wk = 0.0039062 k( 206) = ( 0.3750000 -1.0528420 0.6593571), wk = 0.0039062 k( 207) = ( 0.3750000 -1.0528420 -0.8791428), wk = 0.0039062 k( 208) = ( 0.3750000 -1.0528420 -0.6593571), wk = 0.0039062 k( 209) = ( 0.3750000 -1.0528420 -0.4395714), wk = 0.0039062 k( 210) = ( 0.3750000 -1.0528420 -0.2197857), wk = 0.0039062 k( 211) = ( 0.3750000 -0.8551071 -0.0959515), wk = 0.0039062 k( 212) = ( 0.3750000 -0.8551071 0.1238342), wk = 0.0039062 k( 213) = ( 0.3750000 -0.8551071 0.3436199), wk = 0.0039062 k( 214) = ( 0.3750000 -0.8551071 0.5634056), wk = 0.0039062 k( 215) = ( 0.3750000 -0.8551071 -0.9750943), wk = 0.0039062 k( 216) = ( 0.3750000 -0.8551071 -0.7553086), wk = 0.0039062 k( 217) = ( 0.3750000 -0.8551071 -0.5355229), wk = 0.0039062 k( 218) = ( 0.3750000 -0.8551071 -0.3157372), wk = 0.0039062 k( 219) = ( 0.3750000 -0.6573723 -0.1919029), wk = 0.0039062 k( 220) = ( 0.3750000 -0.6573723 0.0278827), wk = 0.0039062 k( 221) = ( 0.3750000 -0.6573723 0.2476684), wk = 0.0039062 k( 222) = ( 0.3750000 -0.6573723 0.4674541), wk = 0.0039062 k( 223) = ( 0.3750000 -0.6573723 -1.0710457), wk = 0.0039062 k( 224) = ( 0.3750000 -0.6573723 -0.8512600), wk = 0.0039062 k( 225) = ( 0.3750000 -0.6573723 -0.6314743), wk = 0.0039062 k( 226) = ( 0.3750000 -0.6573723 -0.4116886), wk = 0.0039062 k( 227) = ( -0.5000000 0.6128500 0.3838059), wk = 0.0019531 k( 228) = ( -0.5000000 0.6128500 0.6035916), wk = 0.0039062 k( 229) = ( -0.5000000 0.6128500 0.8233773), wk = 0.0039062 k( 230) = ( -0.5000000 0.6128500 1.0431630), wk = 0.0039062 k( 231) = ( -0.5000000 0.6128500 -0.4953369), wk = 0.0019531 k( 232) = ( -0.5000000 0.8105848 0.2878544), wk = 0.0039062 k( 233) = ( -0.5000000 0.8105848 0.5076401), wk = 0.0039062 k( 234) = ( -0.5000000 0.8105848 0.7274258), wk = 0.0039062 k( 235) = ( -0.5000000 0.8105848 0.9472115), wk = 0.0039062 k( 236) = ( -0.5000000 0.8105848 -0.5912884), wk = 0.0039062 k( 237) = ( -0.5000000 0.8105848 -0.3715027), wk = 0.0039062 k( 238) = ( -0.5000000 0.8105848 -0.1517170), wk = 0.0039062 k( 239) = ( -0.5000000 0.8105848 0.0680687), wk = 0.0039062 k( 240) = ( -0.5000000 1.0083196 0.1919029), wk = 0.0039062 k( 241) = ( -0.5000000 1.0083196 0.4116886), wk = 0.0039062 k( 242) = ( -0.5000000 1.0083196 0.6314743), wk = 0.0039062 k( 243) = ( -0.5000000 1.0083196 0.8512600), wk = 0.0039062 k( 244) = ( -0.5000000 1.0083196 -0.6872398), wk = 0.0039062 k( 245) = ( -0.5000000 1.0083196 -0.4674541), wk = 0.0039062 k( 246) = ( -0.5000000 1.0083196 -0.2476684), wk = 0.0039062 k( 247) = ( -0.5000000 1.0083196 -0.0278827), wk = 0.0039062 k( 248) = ( -0.5000000 1.2060545 0.0959515), wk = 0.0039062 k( 249) = ( -0.5000000 1.2060545 0.3157372), wk = 0.0039062 k( 250) = ( -0.5000000 1.2060545 0.5355229), wk = 0.0039062 k( 251) = ( -0.5000000 1.2060545 0.7553086), wk = 0.0039062 k( 252) = ( -0.5000000 1.2060545 -0.7831913), wk = 0.0039062 k( 253) = ( -0.5000000 1.2060545 -0.5634056), wk = 0.0039062 k( 254) = ( -0.5000000 1.2060545 -0.3436199), wk = 0.0039062 k( 255) = ( -0.5000000 1.2060545 -0.1238342), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1780894 0.7676118), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1780894 0.9873975), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1780894 1.2071832), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1780894 1.4269689), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1780894 -0.1115310), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 96265 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 13887 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 112, 34) NL pseudopotentials 0.06 Mb ( 56, 76) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2676) G-vector shells 0.02 Mb ( 2192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 112, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 25.99608, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 28.2 secs total energy = -153.39117650 Ry Harris-Foulkes estimate = -153.92072694 Ry estimated scf accuracy < 0.76309492 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-03, avg # of iterations = 2.3 total cpu time spent up to now is 46.0 secs total energy = -153.55855469 Ry Harris-Foulkes estimate = -153.80436660 Ry estimated scf accuracy < 0.46942542 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 62.8 secs total energy = -153.66300933 Ry Harris-Foulkes estimate = -153.67113624 Ry estimated scf accuracy < 0.01650415 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 2.6 total cpu time spent up to now is 81.7 secs total energy = -153.66702871 Ry Harris-Foulkes estimate = -153.66791294 Ry estimated scf accuracy < 0.00172151 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-06, avg # of iterations = 2.8 total cpu time spent up to now is 100.8 secs total energy = -153.66748589 Ry Harris-Foulkes estimate = -153.66767882 Ry estimated scf accuracy < 0.00039879 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 2.1 total cpu time spent up to now is 117.6 secs total energy = -153.66757000 Ry Harris-Foulkes estimate = -153.66756872 Ry estimated scf accuracy < 0.00000366 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.2 total cpu time spent up to now is 138.1 secs total energy = -153.66757157 Ry Harris-Foulkes estimate = -153.66757171 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 154.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1753 PWs) bands (ev): -12.1730 -12.1730 -10.0089 -10.0089 -2.2128 -2.2128 -1.2674 -1.2674 -0.9360 -0.9360 -0.5190 -0.5190 -0.3363 -0.3363 0.1005 0.1005 2.0045 2.0045 2.0208 2.0208 2.1973 2.1973 6.5725 6.5725 6.6031 6.6031 9.1686 9.1686 13.0252 13.0252 13.3924 13.3924 13.4540 13.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2198 ( 1743 PWs) bands (ev): -12.1287 -12.1287 -10.0065 -10.0065 -2.0550 -2.0550 -1.2795 -1.2795 -0.9766 -0.9766 -0.5291 -0.5291 -0.3897 -0.3897 0.0328 0.0328 1.8283 1.8283 2.0710 2.0710 2.3618 2.3618 6.2398 6.2398 6.3603 6.3603 9.4495 9.4495 12.7041 12.7042 13.4806 13.4806 13.5914 13.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4396 ( 1739 PWs) bands (ev): -12.0193 -12.0193 -10.0009 -10.0009 -1.6829 -1.6829 -1.3088 -1.3088 -1.0325 -1.0325 -0.6500 -0.6500 -0.3959 -0.3959 -0.1061 -0.1061 1.4262 1.4262 2.2182 2.2182 2.7664 2.7664 5.4738 5.4738 5.8063 5.8063 9.6889 9.6889 12.1863 12.1863 13.7473 13.7473 14.5227 14.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6594 ( 1746 PWs) bands (ev): -11.9059 -11.9059 -9.9957 -9.9957 -1.5854 -1.5854 -1.2635 -1.2635 -0.9226 -0.9226 -0.7058 -0.7058 -0.2999 -0.2999 -0.1698 -0.1698 0.9713 0.9713 2.3925 2.3925 3.2316 3.2316 4.6896 4.6896 5.2338 5.2338 9.2738 9.2738 12.4468 12.4468 13.9678 13.9678 14.6763 14.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8791 ( 1746 PWs) bands (ev): -11.8575 -11.8575 -9.9936 -9.9936 -1.6135 -1.6135 -1.3064 -1.3064 -0.9787 -0.9787 -0.4446 -0.4446 -0.2449 -0.2449 -0.0788 -0.0788 0.6374 0.6374 2.4817 2.4817 3.5239 3.5239 4.2703 4.2703 4.9810 4.9810 9.0109 9.0109 12.5558 12.5558 14.0571 14.0571 14.6174 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.0960 ( 1743 PWs) bands (ev): -12.1287 -12.1287 -10.0065 -10.0065 -2.0550 -2.0550 -1.2795 -1.2795 -0.9766 -0.9766 -0.5291 -0.5291 -0.3897 -0.3897 0.0328 0.0328 1.8283 1.8283 2.0710 2.0710 2.3618 2.3618 6.2398 6.2398 6.3603 6.3603 9.4495 9.4495 12.7041 12.7042 13.4806 13.4806 13.5914 13.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.1238 ( 1739 PWs) bands (ev): -12.1238 -12.1238 -10.0160 -10.0160 -2.0401 -2.0401 -1.2862 -1.2862 -0.9746 -0.9746 -0.5245 -0.5245 -0.3918 -0.3918 0.0422 0.0422 1.9224 1.9224 1.9765 1.9765 2.3601 2.3601 6.0023 6.0023 6.5446 6.5446 9.5072 9.5072 12.9730 12.9730 13.2082 13.2082 13.4875 13.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.3436 ( 1744 PWs) bands (ev): -12.0451 -12.0451 -10.0149 -10.0149 -1.7708 -1.7708 -1.3333 -1.3333 -1.0044 -1.0044 -0.5729 -0.5729 -0.4194 -0.4194 -0.0421 -0.0421 1.6455 1.6455 2.0095 2.0095 2.6588 2.6588 5.3647 5.3647 6.2332 6.2332 9.8811 9.8811 12.3250 12.3250 13.5051 13.5051 14.1264 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977 0.5634 ( 1747 PWs) bands (ev): -11.9358 -11.9358 -10.0040 -10.0040 -1.5085 -1.5085 -1.3578 -1.3578 -0.9784 -0.9784 -0.7200 -0.7200 -0.3578 -0.3578 -0.0460 -0.0460 1.2159 1.2159 2.1528 2.1528 2.9970 2.9970 4.7580 4.7580 5.5914 5.5914 9.7323 9.7323 12.3781 12.3781 13.7472 13.7472 14.6136 14.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.9751 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9894 -9.9894 -1.5550 -1.5550 -1.3231 -1.3231 -0.9800 -0.9800 -0.5961 -0.5961 -0.3846 -0.3846 0.2508 0.2508 0.7471 0.7471 2.2726 2.2726 3.2019 3.2019 4.4815 4.4815 4.9904 4.9904 9.3289 9.3289 12.7448 12.7448 13.8329 13.8329 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.7553 ( 1752 PWs) bands (ev): -11.8655 -11.8655 -9.9797 -9.9797 -1.5713 -1.5713 -1.3142 -1.3142 -0.9769 -0.9769 -0.5947 -0.5947 -0.4011 -0.4011 0.1682 0.1682 0.8730 0.8730 2.1560 2.1560 3.3884 3.3884 4.3971 4.3971 4.9602 4.9602 9.3361 9.3361 12.8767 12.8767 13.7382 13.7382 14.5646 14.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.5355 ( 1748 PWs) bands (ev): -11.9485 -11.9485 -9.9808 -9.9808 -1.5674 -1.5674 -1.3184 -1.3184 -0.9926 -0.9926 -0.7206 -0.7206 -0.3560 -0.3560 -0.1005 -0.1005 1.3464 1.3464 1.9567 1.9567 3.1982 3.1982 4.7872 4.7872 5.5036 5.5036 9.6496 9.6496 12.7640 12.7640 13.4311 13.4311 14.9815 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1977-0.3157 ( 1737 PWs) bands (ev): -12.0573 -12.0573 -9.9920 -9.9920 -1.8140 -1.8140 -1.3167 -1.3167 -1.0056 -1.0056 -0.5742 -0.5742 -0.4199 -0.4199 -0.0711 -0.0711 1.6867 1.6867 1.9229 1.9229 2.7332 2.7332 5.5677 5.5677 6.1044 6.1044 9.7119 9.7119 12.5606 12.5606 13.3313 13.3313 14.3813 14.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.1919 ( 1739 PWs) bands (ev): -12.0193 -12.0193 -10.0009 -10.0009 -1.6829 -1.6829 -1.3088 -1.3088 -1.0325 -1.0325 -0.6500 -0.6500 -0.3959 -0.3959 -0.1061 -0.1061 1.4262 1.4262 2.2182 2.2182 2.7664 2.7664 5.4738 5.4738 5.8063 5.8063 9.6889 9.6889 12.1863 12.1863 13.7473 13.7473 14.5227 14.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955 0.0279 ( 1744 PWs) bands (ev): -12.0451 -12.0451 -10.0149 -10.0149 -1.7708 -1.7708 -1.3333 -1.3333 -1.0044 -1.0044 -0.5729 -0.5729 -0.4194 -0.4194 -0.0421 -0.0421 1.6455 1.6455 2.0095 2.0095 2.6588 2.6588 5.3647 5.3647 6.2332 6.2332 9.8811 9.8811 12.3250 12.3250 13.5051 13.5051 14.1264 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955 0.2477 ( 1748 PWs) bands (ev): -12.0115 -12.0115 -10.0145 -10.0145 -1.8058 -1.8058 -1.2463 -1.2463 -0.9427 -0.9427 -0.5722 -0.5722 -0.4030 -0.4030 -0.0490 -0.0490 1.6012 1.6012 1.8381 1.8381 2.7999 2.7999 4.7300 4.7300 6.4956 6.4956 10.1909 10.1909 12.7031 12.7031 12.9719 12.9719 14.2503 14.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955 0.4675 ( 1749 PWs) bands (ev): -11.9375 -11.9375 -9.9997 -9.9997 -1.7549 -1.7549 -1.2145 -1.2145 -0.8550 -0.8550 -0.6392 -0.6392 -0.3419 -0.3419 0.0064 0.0064 1.4248 1.4248 1.6931 1.6931 2.9468 2.9468 4.2301 4.2301 6.2384 6.2384 10.3626 10.3626 12.3778 12.3778 13.2388 13.2388 14.5844 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-1.0710 ( 1740 PWs) bands (ev): -11.8656 -11.8656 -9.9790 -9.9790 -1.6551 -1.6551 -1.2841 -1.2841 -0.8454 -0.8454 -0.6854 -0.6854 -0.3714 -0.3714 0.3960 0.3960 1.0741 1.0741 1.7837 1.7837 2.7547 2.7547 4.1965 4.1965 5.6594 5.6594 10.0595 10.0595 12.4942 12.4942 13.5222 13.5222 14.5582 14.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.8513 ( 1751 PWs) bands (ev): -11.8388 -11.8388 -9.9650 -9.9650 -1.5570 -1.5570 -1.3624 -1.3624 -0.8898 -0.8898 -0.7004 -0.7004 -0.4079 -0.4079 0.6047 0.6047 0.9534 0.9534 1.8081 1.8081 2.7771 2.7771 4.4430 4.4430 5.0162 5.0162 9.7976 9.7976 12.5588 12.5589 14.1448 14.1448 14.4438 14.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.6315 ( 1749 PWs) bands (ev): -11.8734 -11.8734 -9.9659 -9.9659 -1.5051 -1.5051 -1.3765 -1.3765 -0.8868 -0.8868 -0.7965 -0.7965 -0.3972 -0.3972 0.2219 0.2219 1.4695 1.4695 1.5114 1.5114 3.2663 3.2663 4.5263 4.5263 4.9175 4.9175 9.7060 9.7060 12.8482 12.8482 13.8978 13.8978 14.8575 14.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3955-0.4117 ( 1748 PWs) bands (ev): -11.9485 -11.9485 -9.9808 -9.9808 -1.5674 -1.5674 -1.3184 -1.3184 -0.9926 -0.9926 -0.7206 -0.7206 -0.3560 -0.3560 -0.1005 -0.1005 1.3464 1.3464 1.9567 1.9567 3.1982 3.1982 4.7872 4.7872 5.5036 5.5036 9.6496 9.6496 12.7640 12.7640 13.4311 13.4311 14.9815 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.2879 ( 1746 PWs) bands (ev): -11.9059 -11.9059 -9.9957 -9.9957 -1.5854 -1.5854 -1.2635 -1.2635 -0.9226 -0.9226 -0.7058 -0.7058 -0.2999 -0.2999 -0.1698 -0.1698 0.9713 0.9713 2.3925 2.3925 3.2316 3.2316 4.6896 4.6896 5.2338 5.2338 9.2738 9.2738 12.4468 12.4468 13.9678 13.9678 14.6763 14.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.0681 ( 1747 PWs) bands (ev): -11.9358 -11.9358 -10.0040 -10.0040 -1.5085 -1.5085 -1.3578 -1.3578 -0.9784 -0.9784 -0.7200 -0.7200 -0.3578 -0.3578 -0.0460 -0.0460 1.2159 1.2159 2.1528 2.1528 2.9970 2.9970 4.7580 4.7580 5.5914 5.5914 9.7323 9.7323 12.3781 12.3781 13.7472 13.7472 14.6136 14.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932 0.1517 ( 1749 PWs) bands (ev): -11.9375 -11.9375 -9.9997 -9.9997 -1.7549 -1.7549 -1.2145 -1.2145 -0.8550 -0.8550 -0.6392 -0.6392 -0.3419 -0.3419 0.0064 0.0064 1.4248 1.4248 1.6931 1.6931 2.9468 2.9468 4.2301 4.2301 6.2384 6.2384 10.3626 10.3626 12.3778 12.3778 13.2388 13.2388 14.5844 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932 0.3715 ( 1741 PWs) bands (ev): -11.9103 -11.9103 -9.9848 -9.9848 -1.9111 -1.9111 -1.1433 -1.1433 -0.7145 -0.7145 -0.4978 -0.4978 -0.2605 -0.2605 0.0115 0.0115 1.2083 1.2083 1.6297 1.6297 2.7236 2.7236 3.9913 3.9913 6.5302 6.5302 10.8441 10.8441 12.1489 12.1489 12.7807 12.7807 14.7499 14.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5932-1.1670 ( 1745 PWs) bands (ev): -11.8704 -11.8704 -9.9682 -9.9682 -1.8880 -1.8880 -1.1695 -1.1695 -0.7374 -0.7374 -0.4915 -0.4915 -0.2962 -0.2962 0.3309 0.3309 1.3332 1.3332 1.3852 1.3852 2.3073 2.3073 4.0859 4.0859 6.3073 6.3073 10.9275 10.9275 11.9238 11.9238 12.7134 12.7134 15.0932 15.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.9472 ( 1747 PWs) bands (ev): -11.8410 -11.8410 -9.9600 -9.9600 -1.7320 -1.7320 -1.2628 -1.2628 -0.7775 -0.7775 -0.6540 -0.6540 -0.3608 -0.3608 0.7428 0.7428 0.9613 0.9613 1.9034 1.9034 1.9986 1.9986 4.2116 4.2116 5.7201 5.7201 10.4322 10.4322 11.9898 11.9898 13.4474 13.4474 15.1121 15.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.7274 ( 1751 PWs) bands (ev): -11.8388 -11.8388 -9.9650 -9.9650 -1.5570 -1.5570 -1.3624 -1.3624 -0.8898 -0.8898 -0.7004 -0.7004 -0.4079 -0.4079 0.6047 0.6047 0.9534 0.9534 1.8081 1.8081 2.7771 2.7771 4.4430 4.4430 5.0162 5.0162 9.7976 9.7976 12.5589 12.5589 14.1448 14.1448 14.4438 14.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5932-0.5076 ( 1752 PWs) bands (ev): -11.8655 -11.8655 -9.9797 -9.9797 -1.5713 -1.5713 -1.3142 -1.3142 -0.9769 -0.9769 -0.5947 -0.5947 -0.4011 -0.4011 0.1682 0.1682 0.8730 0.8730 2.1560 2.1560 3.3884 3.3884 4.3971 4.3971 4.9602 4.9602 9.3361 9.3361 12.8767 12.8767 13.7382 13.7382 14.5646 14.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 0.3838 ( 1746 PWs) bands (ev): -11.8575 -11.8575 -9.9936 -9.9936 -1.6135 -1.6135 -1.3064 -1.3064 -0.9787 -0.9787 -0.4446 -0.4446 -0.2449 -0.2449 -0.0788 -0.0788 0.6374 0.6374 2.4817 2.4817 3.5239 3.5239 4.2703 4.2703 4.9810 4.9810 9.0109 9.0109 12.5558 12.5558 14.0571 14.0571 14.6174 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 0.6036 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9894 -9.9894 -1.5550 -1.5550 -1.3231 -1.3231 -0.9800 -0.9800 -0.5961 -0.5961 -0.3846 -0.3846 0.2508 0.2508 0.7471 0.7471 2.2726 2.2726 3.2019 3.2019 4.4815 4.4815 4.9904 4.9904 9.3289 9.3289 12.7448 12.7448 13.8329 13.8329 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 0.8234 ( 1740 PWs) bands (ev): -11.8656 -11.8656 -9.9790 -9.9790 -1.6551 -1.6551 -1.2841 -1.2841 -0.8454 -0.8454 -0.6854 -0.6854 -0.3714 -0.3714 0.3960 0.3960 1.0741 1.0741 1.7837 1.7837 2.7547 2.7547 4.1965 4.1965 5.6594 5.6594 10.0595 10.0595 12.4942 12.4942 13.5222 13.5222 14.5582 14.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909 1.0432 ( 1745 PWs) bands (ev): -11.8704 -11.8704 -9.9682 -9.9682 -1.8880 -1.8880 -1.1695 -1.1695 -0.7374 -0.7374 -0.4915 -0.4915 -0.2962 -0.2962 0.3309 0.3309 1.3332 1.3332 1.3852 1.3852 2.3073 2.3073 4.0859 4.0859 6.3073 6.3073 10.9275 10.9275 11.9238 11.9238 12.7134 12.7134 15.0932 15.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7909-0.4953 ( 1738 PWs) bands (ev): -11.8722 -11.8722 -9.9635 -9.9635 -1.9802 -1.9802 -1.1339 -1.1339 -0.7026 -0.7026 -0.3653 -0.3653 -0.1774 -0.1774 0.2054 0.2054 1.1548 1.1548 1.5188 1.5188 2.1019 2.1019 4.0948 4.0948 6.5703 6.5703 11.5530 11.5530 11.8457 11.8458 11.9145 11.9145 15.2985 15.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.0960 ( 1743 PWs) bands (ev): -12.1287 -12.1287 -10.0065 -10.0065 -2.0550 -2.0550 -1.2795 -1.2795 -0.9766 -0.9766 -0.5291 -0.5291 -0.3897 -0.3897 0.0328 0.0328 1.8283 1.8283 2.0710 2.0710 2.3618 2.3618 6.2398 6.2398 6.3603 6.3603 9.4495 9.4495 12.7041 12.7041 13.4806 13.4806 13.5914 13.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532 0.1238 ( 1739 PWs) bands (ev): -12.1238 -12.1238 -10.0160 -10.0160 -2.0401 -2.0401 -1.2862 -1.2862 -0.9746 -0.9746 -0.5245 -0.5245 -0.3918 -0.3918 0.0422 0.0422 1.9224 1.9224 1.9765 1.9765 2.3601 2.3601 6.0023 6.0023 6.5446 6.5446 9.5072 9.5072 12.9730 12.9730 13.2082 13.2082 13.4875 13.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532 0.3436 ( 1744 PWs) bands (ev): -12.0451 -12.0451 -10.0149 -10.0149 -1.7708 -1.7708 -1.3333 -1.3333 -1.0044 -1.0044 -0.5729 -0.5729 -0.4194 -0.4194 -0.0421 -0.0421 1.6455 1.6455 2.0095 2.0095 2.6588 2.6588 5.3647 5.3647 6.2332 6.2332 9.8811 9.8811 12.3250 12.3250 13.5051 13.5051 14.1263 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532 0.5634 ( 1747 PWs) bands (ev): -11.9358 -11.9358 -10.0040 -10.0040 -1.5085 -1.5085 -1.3578 -1.3578 -0.9784 -0.9784 -0.7200 -0.7200 -0.3578 -0.3578 -0.0460 -0.0460 1.2159 1.2159 2.1528 2.1528 2.9970 2.9970 4.7580 4.7580 5.5914 5.5914 9.7323 9.7323 12.3781 12.3781 13.7472 13.7472 14.6136 14.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.9751 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9894 -9.9894 -1.5550 -1.5550 -1.3231 -1.3231 -0.9800 -0.9800 -0.5961 -0.5961 -0.3846 -0.3846 0.2508 0.2508 0.7471 0.7471 2.2726 2.2726 3.2019 3.2019 4.4815 4.4815 4.9904 4.9904 9.3289 9.3289 12.7448 12.7448 13.8329 13.8329 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.7553 ( 1752 PWs) bands (ev): -11.8655 -11.8655 -9.9797 -9.9797 -1.5713 -1.5713 -1.3142 -1.3142 -0.9769 -0.9769 -0.5947 -0.5947 -0.4011 -0.4011 0.1682 0.1682 0.8730 0.8730 2.1560 2.1560 3.3884 3.3884 4.3971 4.3971 4.9602 4.9602 9.3361 9.3361 12.8767 12.8767 13.7382 13.7382 14.5646 14.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.5355 ( 1748 PWs) bands (ev): -11.9485 -11.9485 -9.9808 -9.9808 -1.5674 -1.5674 -1.3184 -1.3184 -0.9926 -0.9926 -0.7206 -0.7206 -0.3560 -0.3560 -0.1005 -0.1005 1.3464 1.3464 1.9567 1.9567 3.1982 3.1982 4.7872 4.7872 5.5036 5.5036 9.6496 9.6496 12.7640 12.7640 13.4311 13.4311 14.9815 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1532-0.3157 ( 1737 PWs) bands (ev): -12.0573 -12.0573 -9.9920 -9.9920 -1.8140 -1.8140 -1.3167 -1.3167 -1.0056 -1.0056 -0.5742 -0.5742 -0.4199 -0.4199 -0.0711 -0.0711 1.6867 1.6867 1.9229 1.9229 2.7332 2.7332 5.5677 5.5677 6.1044 6.1044 9.7119 9.7119 12.5606 12.5606 13.3313 13.3313 14.3813 14.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.1919 ( 1739 PWs) bands (ev): -12.1238 -12.1238 -10.0160 -10.0160 -2.0401 -2.0401 -1.2862 -1.2862 -0.9746 -0.9746 -0.5245 -0.5245 -0.3918 -0.3918 0.0422 0.0422 1.9224 1.9224 1.9765 1.9765 2.3601 2.3601 6.0023 6.0023 6.5446 6.5446 9.5072 9.5072 12.9730 12.9730 13.2082 13.2082 13.4875 13.4875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445 0.0279 ( 1744 PWs) bands (ev): -12.1551 -12.1551 -10.0439 -10.0439 -2.1391 -2.1391 -1.2846 -1.2846 -0.9558 -0.9558 -0.5200 -0.5200 -0.3459 -0.3459 0.1163 0.1163 2.0631 2.0631 2.0984 2.0984 2.1045 2.1045 6.4791 6.4791 6.5010 6.5010 9.2818 9.2818 12.6954 12.6954 13.4363 13.4363 13.4988 13.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445 0.2477 ( 1737 PWs) bands (ev): -12.1029 -12.1029 -10.0562 -10.0562 -1.9412 -1.9412 -1.3116 -1.3116 -1.0069 -1.0069 -0.5358 -0.5358 -0.3942 -0.3942 0.0682 0.0682 1.8483 1.8483 2.1536 2.1536 2.2931 2.2931 6.0640 6.0640 6.2910 6.2910 9.6648 9.6648 12.3624 12.3624 13.2773 13.2773 13.8063 13.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445 0.4675 ( 1736 PWs) bands (ev): -11.9951 -11.9951 -10.0456 -10.0456 -1.5439 -1.5439 -1.3856 -1.3856 -1.0394 -1.0394 -0.6626 -0.6626 -0.3917 -0.3917 -0.0372 -0.0372 1.3885 1.3885 2.4559 2.4559 2.4737 2.4737 5.5058 5.5058 5.6774 5.6774 9.9743 9.9743 11.8446 11.8446 13.9702 13.9702 14.0086 14.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-1.0710 ( 1743 PWs) bands (ev): -11.8932 -11.8932 -10.0180 -10.0180 -1.5933 -1.5933 -1.2697 -1.2697 -0.8942 -0.8942 -0.6956 -0.6956 -0.2967 -0.2967 -0.0344 -0.0344 0.8945 0.8945 2.4823 2.4823 2.8315 2.8315 4.9834 4.9834 5.1543 5.1543 9.4466 9.4466 12.3668 12.3668 13.9511 13.9511 14.2859 14.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.8513 ( 1741 PWs) bands (ev): -11.8597 -11.8597 -9.9892 -9.9892 -1.6790 -1.6790 -1.2814 -1.2814 -0.9528 -0.9528 -0.4441 -0.4441 -0.2548 -0.2548 0.0490 0.0490 0.6625 0.6625 2.3034 2.3034 3.2083 3.2083 4.3731 4.3731 5.2318 5.2318 9.2130 9.2130 12.7764 12.7764 13.7033 13.7033 14.3779 14.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.6315 ( 1737 PWs) bands (ev): -11.9160 -11.9160 -9.9768 -9.9768 -1.6979 -1.6979 -1.2285 -1.2285 -0.8896 -0.8896 -0.6265 -0.6265 -0.3052 -0.3052 -0.1806 -0.1806 1.0969 1.0969 2.0827 2.0827 3.3746 3.3746 4.2551 4.2551 5.6692 5.6692 9.4887 9.4887 12.8737 12.8737 13.4064 13.4064 14.7144 14.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0445-0.4117 ( 1740 PWs) bands (ev): -12.0259 -12.0259 -9.9882 -9.9882 -1.7778 -1.7778 -1.2663 -1.2663 -0.9921 -0.9921 -0.6125 -0.6125 -0.3996 -0.3996 -0.1097 -0.1097 1.5345 1.5345 1.9651 1.9651 2.8750 2.8750 5.0878 5.0878 6.2026 6.2026 9.7798 9.7798 12.6710 12.6710 13.2037 13.2037 14.6397 14.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.2879 ( 1744 PWs) bands (ev): -12.0451 -12.0451 -10.0149 -10.0149 -1.7708 -1.7708 -1.3333 -1.3333 -1.0044 -1.0044 -0.5729 -0.5729 -0.4194 -0.4194 -0.0421 -0.0421 1.6455 1.6455 2.0095 2.0095 2.6588 2.6588 5.3647 5.3647 6.2332 6.2332 9.8811 9.8811 12.3250 12.3250 13.5051 13.5051 14.1264 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.0681 ( 1737 PWs) bands (ev): -12.1029 -12.1029 -10.0562 -10.0562 -1.9412 -1.9412 -1.3116 -1.3116 -1.0069 -1.0069 -0.5358 -0.5358 -0.3942 -0.3942 0.0682 0.0682 1.8483 1.8483 2.1536 2.1536 2.2931 2.2931 6.0640 6.0640 6.2910 6.2910 9.6648 9.6648 12.3624 12.3624 13.2773 13.2773 13.8063 13.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423 0.1517 ( 1739 PWs) bands (ev): -12.0906 -12.0906 -10.0794 -10.0794 -1.9079 -1.9079 -1.3248 -1.3248 -1.0006 -1.0006 -0.5207 -0.5207 -0.4008 -0.4008 0.0982 0.0982 1.8870 1.8870 2.0489 2.0489 2.3469 2.3469 5.7024 5.7024 6.5219 6.5219 9.8045 9.8045 12.6244 12.6244 13.0783 13.0784 13.5724 13.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423 0.3715 ( 1739 PWs) bands (ev): -12.0147 -12.0147 -10.0711 -10.0711 -1.6754 -1.6754 -1.3645 -1.3645 -1.0032 -1.0032 -0.5626 -0.5626 -0.4194 -0.4194 0.0542 0.0542 1.6188 1.6188 2.0128 2.0128 2.5712 2.5712 5.1386 5.1386 6.2722 6.2722 10.3464 10.3464 12.0851 12.0851 13.3922 13.3922 13.7180 13.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-1.1670 ( 1744 PWs) bands (ev): -11.9180 -11.9180 -10.0353 -10.0353 -1.5793 -1.5793 -1.3226 -1.3226 -0.9067 -0.9067 -0.6840 -0.6840 -0.3513 -0.3513 0.1087 0.1087 1.1469 1.1469 2.1051 2.1051 2.6913 2.6913 4.7590 4.7590 5.7419 5.7419 10.1358 10.1358 12.3347 12.3347 13.5128 13.5128 13.9692 13.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.9472 ( 1754 PWs) bands (ev): -11.8577 -11.8577 -9.9929 -9.9929 -1.6609 -1.6609 -1.2845 -1.2845 -0.9172 -0.9172 -0.5690 -0.5690 -0.3492 -0.3492 0.4818 0.4818 0.6851 0.6851 2.0496 2.0496 2.7628 2.7628 4.5963 4.5963 5.3076 5.3076 9.6725 9.6725 12.9159 12.9159 13.4438 13.4438 14.0557 14.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.7274 ( 1751 PWs) bands (ev): -11.8708 -11.8708 -9.9695 -9.9695 -1.6952 -1.6952 -1.2603 -1.2603 -0.9064 -0.9064 -0.5610 -0.5610 -0.3857 -0.3857 0.1808 0.1808 1.0761 1.0761 1.8259 1.8259 3.1199 3.1199 4.2479 4.2479 5.4369 5.4369 9.6680 9.6680 12.9137 12.9137 13.5580 13.5580 14.3934 14.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2423-0.5076 ( 1751 PWs) bands (ev): -11.9492 -11.9492 -9.9790 -9.9790 -1.6762 -1.6762 -1.2541 -1.2541 -0.9369 -0.9369 -0.6905 -0.6905 -0.3487 -0.3487 -0.0858 -0.0858 1.4803 1.4803 1.7353 1.7353 3.1816 3.1816 4.4447 4.4447 5.8815 5.8815 9.8769 9.8769 12.8222 12.8222 13.2286 13.2286 15.1505 15.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.3838 ( 1747 PWs) bands (ev): -11.9358 -11.9358 -10.0040 -10.0040 -1.5085 -1.5085 -1.3578 -1.3578 -0.9784 -0.9784 -0.7200 -0.7200 -0.3578 -0.3578 -0.0460 -0.0460 1.2159 1.2159 2.1528 2.1528 2.9970 2.9970 4.7580 4.7580 5.5914 5.5914 9.7323 9.7323 12.3781 12.3781 13.7472 13.7472 14.6136 14.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.1640 ( 1736 PWs) bands (ev): -11.9951 -11.9951 -10.0456 -10.0456 -1.5439 -1.5439 -1.3856 -1.3856 -1.0394 -1.0394 -0.6626 -0.6626 -0.3917 -0.3917 -0.0372 -0.0372 1.3885 1.3885 2.4559 2.4559 2.4737 2.4737 5.5058 5.5058 5.6774 5.6774 9.9743 9.9743 11.8446 11.8446 13.9702 13.9702 14.0086 14.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400 0.0558 ( 1739 PWs) bands (ev): -12.0147 -12.0147 -10.0711 -10.0711 -1.6754 -1.6754 -1.3645 -1.3645 -1.0032 -1.0032 -0.5626 -0.5626 -0.4194 -0.4194 0.0542 0.0542 1.6188 1.6188 2.0128 2.0128 2.5712 2.5712 5.1386 5.1386 6.2722 6.2722 10.3464 10.3464 12.0851 12.0851 13.3922 13.3922 13.7180 13.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400 0.2756 ( 1739 PWs) bands (ev): -11.9836 -11.9836 -10.0652 -10.0652 -1.7844 -1.7844 -1.2401 -1.2401 -0.9112 -0.9112 -0.5423 -0.5423 -0.4051 -0.4051 0.0977 0.0977 1.4649 1.4649 1.8906 1.8906 2.6312 2.6312 4.6228 4.6228 6.5149 6.5149 10.8027 10.8027 12.5267 12.5267 12.8747 12.8747 13.4641 13.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-1.2629 ( 1743 PWs) bands (ev): -11.9198 -11.9198 -10.0310 -10.0310 -1.7815 -1.7815 -1.2136 -1.2136 -0.8062 -0.8062 -0.5964 -0.5964 -0.3348 -0.3348 0.2168 0.2168 1.2437 1.2437 1.7105 1.7105 2.5988 2.5988 4.3715 4.3715 6.2830 6.2830 11.0216 11.0216 12.3539 12.3539 12.6774 12.6774 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-1.0432 ( 1753 PWs) bands (ev): -11.8600 -11.8600 -9.9883 -9.9883 -1.7107 -1.7107 -1.2727 -1.2727 -0.8054 -0.8054 -0.6481 -0.6481 -0.3404 -0.3404 0.6295 0.6295 1.0395 1.0395 1.5700 1.5700 2.4086 2.4086 4.3973 4.3973 5.7533 5.7533 10.5045 10.5045 12.2312 12.2312 13.2770 13.2770 14.3888 14.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.8234 ( 1757 PWs) bands (ev): -11.8397 -11.8397 -9.9629 -9.9629 -1.6377 -1.6377 -1.3188 -1.3188 -0.8374 -0.8374 -0.6910 -0.6910 -0.3875 -0.3875 0.6080 0.6080 1.1410 1.1410 1.6215 1.6215 2.5000 2.5000 4.4616 4.4616 5.2333 5.2333 10.0701 10.0701 12.2788 12.2788 14.0037 14.0037 14.7177 14.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4400-0.6036 ( 1745 PWs) bands (ev): -11.8711 -11.8711 -9.9697 -9.9697 -1.5695 -1.5695 -1.3285 -1.3285 -0.8772 -0.8772 -0.7564 -0.7564 -0.3915 -0.3915 0.2608 0.2608 1.2273 1.2273 1.7472 1.7472 3.0966 3.0966 4.2947 4.2947 5.2728 5.2728 9.8044 9.8044 12.6481 12.6481 13.8855 13.8855 14.6798 14.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442 0.2879 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9894 -9.9894 -1.5550 -1.5550 -1.3231 -1.3231 -0.9800 -0.9800 -0.5961 -0.5961 -0.3846 -0.3846 0.2508 0.2508 0.7471 0.7471 2.2726 2.2726 3.2019 3.2019 4.4815 4.4815 4.9904 4.9904 9.3289 9.3289 12.7448 12.7448 13.8329 13.8329 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442 0.5076 ( 1743 PWs) bands (ev): -11.8932 -11.8932 -10.0180 -10.0180 -1.5933 -1.5933 -1.2697 -1.2697 -0.8942 -0.8942 -0.6956 -0.6956 -0.2967 -0.2967 -0.0344 -0.0344 0.8945 0.8945 2.4823 2.4823 2.8315 2.8315 4.9834 4.9834 5.1543 5.1543 9.4466 9.4466 12.3668 12.3668 13.9511 13.9511 14.2859 14.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442 0.7274 ( 1744 PWs) bands (ev): -11.9180 -11.9180 -10.0353 -10.0353 -1.5793 -1.5793 -1.3226 -1.3226 -0.9067 -0.9067 -0.6840 -0.6840 -0.3513 -0.3513 0.1087 0.1087 1.1469 1.1469 2.1051 2.1051 2.6913 2.6913 4.7590 4.7590 5.7419 5.7419 10.1358 10.1358 12.3347 12.3347 13.5128 13.5128 13.9692 13.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442 0.9472 ( 1743 PWs) bands (ev): -11.9198 -11.9198 -10.0310 -10.0310 -1.7815 -1.7815 -1.2136 -1.2136 -0.8062 -0.8062 -0.5964 -0.5964 -0.3348 -0.3348 0.2168 0.2168 1.2437 1.2437 1.7105 1.7105 2.5988 2.5988 4.3715 4.3715 6.2830 6.2830 11.0216 11.0216 12.3539 12.3539 12.6774 12.6774 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442-0.5913 ( 1742 PWs) bands (ev): -11.8977 -11.8977 -10.0070 -10.0070 -1.9140 -1.9140 -1.1497 -1.1497 -0.6963 -0.6963 -0.5016 -0.5016 -0.2611 -0.2611 0.2790 0.2790 0.9924 0.9924 1.6963 1.6963 2.3750 2.3750 4.2412 4.2412 6.4710 6.4710 11.7472 11.7472 11.8797 11.8797 12.1582 12.1582 14.0429 14.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442-0.3715 ( 1751 PWs) bands (ev): -11.8650 -11.8650 -9.9778 -9.9778 -1.8762 -1.8762 -1.1827 -1.1827 -0.7452 -0.7452 -0.5018 -0.5018 -0.2850 -0.2850 0.4821 0.4821 1.1624 1.1624 1.4594 1.4594 2.1652 2.1652 4.2722 4.2722 6.1909 6.1909 11.1562 11.1562 11.7067 11.7067 12.7896 12.7896 14.5848 14.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442-0.1517 ( 1744 PWs) bands (ev): -11.8405 -11.8405 -9.9609 -9.9609 -1.7058 -1.7058 -1.2796 -1.2796 -0.7929 -0.7929 -0.6667 -0.6667 -0.3688 -0.3688 0.6837 0.6837 1.0376 1.0376 1.8172 1.8172 2.1201 2.1201 4.3288 4.3288 5.5502 5.5502 10.3706 10.3706 11.9729 11.9729 13.6887 13.6887 15.0911 15.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9442 0.0681 ( 1752 PWs) bands (ev): -11.8384 -11.8384 -9.9659 -9.9659 -1.5132 -1.5132 -1.3894 -1.3894 -0.9114 -0.9114 -0.6999 -0.6999 -0.4182 -0.4182 0.6609 0.6609 0.7871 0.7871 1.9883 1.9883 2.8011 2.8011 4.5130 4.5130 4.8612 4.8612 9.7199 9.7199 12.5572 12.5572 14.2753 14.2753 14.3847 14.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.1919 ( 1752 PWs) bands (ev): -11.8655 -11.8655 -9.9797 -9.9797 -1.5713 -1.5713 -1.3142 -1.3142 -0.9769 -0.9769 -0.5947 -0.5947 -0.4011 -0.4011 0.1682 0.1682 0.8730 0.8730 2.1560 2.1560 3.3884 3.3884 4.3971 4.3971 4.9602 4.9602 9.3361 9.3361 12.8767 12.8767 13.7382 13.7382 14.5646 14.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.4117 ( 1741 PWs) bands (ev): -11.8597 -11.8597 -9.9892 -9.9892 -1.6790 -1.6790 -1.2814 -1.2814 -0.9528 -0.9528 -0.4441 -0.4441 -0.2548 -0.2548 0.0490 0.0490 0.6625 0.6625 2.3034 2.3034 3.2083 3.2083 4.3731 4.3731 5.2318 5.2318 9.2130 9.2130 12.7764 12.7764 13.7033 13.7033 14.3779 14.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.6315 ( 1754 PWs) bands (ev): -11.8577 -11.8577 -9.9929 -9.9929 -1.6609 -1.6609 -1.2845 -1.2845 -0.9172 -0.9172 -0.5690 -0.5690 -0.3492 -0.3492 0.4818 0.4818 0.6851 0.6851 2.0496 2.0496 2.7628 2.7628 4.5963 4.5963 5.3076 5.3076 9.6725 9.6725 12.9159 12.9159 13.4438 13.4438 14.0557 14.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464 0.8513 ( 1753 PWs) bands (ev): -11.8600 -11.8600 -9.9883 -9.9883 -1.7107 -1.7107 -1.2727 -1.2727 -0.8054 -0.8054 -0.6481 -0.6481 -0.3404 -0.3404 0.6295 0.6295 1.0395 1.0395 1.5700 1.5700 2.4086 2.4086 4.3973 4.3973 5.7533 5.7533 10.5045 10.5045 12.2312 12.2312 13.2770 13.2770 14.3888 14.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.6872 ( 1751 PWs) bands (ev): -11.8650 -11.8650 -9.9778 -9.9778 -1.8762 -1.8762 -1.1827 -1.1827 -0.7452 -0.7452 -0.5018 -0.5018 -0.2850 -0.2850 0.4821 0.4821 1.1624 1.1624 1.4594 1.4594 2.1652 2.1652 4.2722 4.2722 6.1909 6.1909 11.1562 11.1562 11.7067 11.7067 12.7896 12.7896 14.5848 14.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.4675 ( 1739 PWs) bands (ev): -11.8701 -11.8701 -9.9679 -9.9679 -1.9359 -1.9359 -1.1587 -1.1587 -0.7553 -0.7553 -0.3856 -0.3856 -0.2127 -0.2127 0.2398 0.2398 1.0303 1.0303 1.6379 1.6379 2.2604 2.2604 4.1922 4.1922 6.3334 6.3334 10.6831 10.6831 12.2070 12.2070 12.7007 12.7007 14.4363 14.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.2477 ( 1739 PWs) bands (ev): -11.8728 -11.8728 -9.9647 -9.9647 -1.8208 -1.8208 -1.2005 -1.2005 -0.8060 -0.8060 -0.5166 -0.5166 -0.3449 -0.3449 0.2320 0.2320 1.2867 1.2867 1.5210 1.5210 2.6615 2.6615 4.1179 4.1179 5.9887 5.9887 10.2682 10.2682 12.3005 12.3005 13.3695 13.3695 14.7461 14.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7464-0.0279 ( 1745 PWs) bands (ev): -11.8711 -11.8711 -9.9697 -9.9697 -1.5695 -1.5695 -1.3285 -1.3285 -0.8772 -0.8772 -0.7564 -0.7564 -0.3915 -0.3915 0.2608 0.2608 1.2273 1.2273 1.7472 1.7472 3.0966 3.0966 4.2947 4.2947 5.2728 5.2728 9.8044 9.8044 12.6481 12.6481 13.8855 13.8855 14.6798 14.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.0960 ( 1748 PWs) bands (ev): -11.9485 -11.9485 -9.9808 -9.9808 -1.5674 -1.5674 -1.3184 -1.3184 -0.9926 -0.9926 -0.7206 -0.7206 -0.3560 -0.3560 -0.1005 -0.1005 1.3464 1.3464 1.9567 1.9567 3.1982 3.1982 4.7872 4.7872 5.5036 5.5036 9.6496 9.6496 12.7640 12.7640 13.4311 13.4311 14.9815 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.3157 ( 1737 PWs) bands (ev): -11.9160 -11.9160 -9.9768 -9.9768 -1.6979 -1.6979 -1.2285 -1.2285 -0.8896 -0.8896 -0.6265 -0.6265 -0.3052 -0.3052 -0.1806 -0.1806 1.0969 1.0969 2.0827 2.0827 3.3746 3.3746 4.2551 4.2551 5.6692 5.6692 9.4887 9.4887 12.8737 12.8737 13.4064 13.4064 14.7144 14.7144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.5355 ( 1751 PWs) bands (ev): -11.8708 -11.8708 -9.9695 -9.9695 -1.6952 -1.6952 -1.2603 -1.2603 -0.9064 -0.9064 -0.5610 -0.5610 -0.3857 -0.3857 0.1808 0.1808 1.0761 1.0761 1.8259 1.8259 3.1199 3.1199 4.2479 4.2479 5.4369 5.4369 9.6680 9.6680 12.9137 12.9137 13.5580 13.5580 14.3935 14.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487 0.7553 ( 1757 PWs) bands (ev): -11.8397 -11.8397 -9.9629 -9.9629 -1.6377 -1.6377 -1.3188 -1.3188 -0.8374 -0.8374 -0.6910 -0.6910 -0.3875 -0.3875 0.6080 0.6080 1.1410 1.1410 1.6215 1.6215 2.5000 2.5000 4.4616 4.4616 5.2333 5.2333 10.0701 10.0701 12.2788 12.2788 14.0037 14.0037 14.7177 14.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.7832 ( 1744 PWs) bands (ev): -11.8405 -11.8405 -9.9609 -9.9609 -1.7058 -1.7058 -1.2796 -1.2796 -0.7929 -0.7929 -0.6667 -0.6667 -0.3688 -0.3688 0.6837 0.6837 1.0376 1.0376 1.8172 1.8172 2.1201 2.1201 4.3288 4.3288 5.5502 5.5502 10.3706 10.3706 11.9729 11.9729 13.6887 13.6887 15.0912 15.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.5634 ( 1739 PWs) bands (ev): -11.8728 -11.8728 -9.9647 -9.9647 -1.8208 -1.8208 -1.2005 -1.2005 -0.8060 -0.8060 -0.5166 -0.5166 -0.3449 -0.3449 0.2320 0.2320 1.2867 1.2867 1.5210 1.5210 2.6615 2.6615 4.1179 4.1179 5.9887 5.9887 10.2682 10.2682 12.3005 12.3005 13.3695 13.3695 14.7461 14.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.3436 ( 1741 PWs) bands (ev): -11.9178 -11.9178 -9.9723 -9.9723 -1.8304 -1.8304 -1.1775 -1.1775 -0.8005 -0.8005 -0.5434 -0.5434 -0.2874 -0.2874 -0.1265 -0.1265 1.2211 1.2211 1.7790 1.7790 3.1318 3.1318 3.9934 3.9934 6.1905 6.1905 10.0458 10.0458 12.6619 12.6619 13.2229 13.2229 14.7279 14.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5487-0.1238 ( 1751 PWs) bands (ev): -11.9492 -11.9492 -9.9790 -9.9790 -1.6762 -1.6762 -1.2541 -1.2541 -0.9369 -0.9369 -0.6905 -0.6905 -0.3487 -0.3487 -0.0858 -0.0858 1.4803 1.4803 1.7353 1.7353 3.1816 3.1816 4.4447 4.4447 5.8815 5.8815 9.8769 9.8769 12.8222 12.8222 13.2286 13.2286 15.1505 15.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.0000 ( 1737 PWs) bands (ev): -12.0573 -12.0573 -9.9920 -9.9920 -1.8140 -1.8140 -1.3167 -1.3167 -1.0056 -1.0056 -0.5742 -0.5742 -0.4199 -0.4199 -0.0711 -0.0711 1.6867 1.6867 1.9229 1.9229 2.7332 2.7332 5.5677 5.5677 6.1044 6.1044 9.7119 9.7119 12.5606 12.5606 13.3313 13.3313 14.3813 14.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.2198 ( 1740 PWs) bands (ev): -12.0259 -12.0259 -9.9882 -9.9882 -1.7778 -1.7778 -1.2663 -1.2663 -0.9921 -0.9921 -0.6125 -0.6125 -0.3996 -0.3996 -0.1097 -0.1097 1.5345 1.5345 1.9651 1.9651 2.8750 2.8750 5.0878 5.0878 6.2026 6.2026 9.7798 9.7798 12.6710 12.6710 13.2037 13.2037 14.6396 14.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.4396 ( 1751 PWs) bands (ev): -11.9492 -11.9492 -9.9790 -9.9790 -1.6762 -1.6762 -1.2541 -1.2541 -0.9369 -0.9369 -0.6905 -0.6905 -0.3487 -0.3487 -0.0858 -0.0858 1.4803 1.4803 1.7353 1.7353 3.1816 3.1816 4.4447 4.4447 5.8815 5.8815 9.8769 9.8769 12.8222 12.8222 13.2286 13.2286 15.1505 15.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509 0.6594 ( 1745 PWs) bands (ev): -11.8711 -11.8711 -9.9697 -9.9697 -1.5695 -1.5695 -1.3285 -1.3285 -0.8772 -0.8772 -0.7564 -0.7564 -0.3915 -0.3915 0.2608 0.2608 1.2273 1.2273 1.7472 1.7472 3.0966 3.0966 4.2947 4.2947 5.2728 5.2728 9.8044 9.8044 12.6481 12.6481 13.8855 13.8855 14.6798 14.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.8791 ( 1752 PWs) bands (ev): -11.8384 -11.8384 -9.9659 -9.9659 -1.5132 -1.5132 -1.3894 -1.3894 -0.9114 -0.9114 -0.6999 -0.6999 -0.4182 -0.4182 0.6609 0.6609 0.7871 0.7871 1.9883 1.9883 2.8011 2.8011 4.5130 4.5130 4.8612 4.8612 9.7199 9.7199 12.5572 12.5572 14.2753 14.2753 14.3847 14.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.6594 ( 1745 PWs) bands (ev): -11.8711 -11.8711 -9.9697 -9.9697 -1.5695 -1.5695 -1.3285 -1.3285 -0.8772 -0.8772 -0.7564 -0.7564 -0.3915 -0.3915 0.2608 0.2608 1.2273 1.2273 1.7472 1.7472 3.0966 3.0966 4.2947 4.2947 5.2728 5.2728 9.8044 9.8044 12.6481 12.6481 13.8855 13.8855 14.6798 14.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.4396 ( 1751 PWs) bands (ev): -11.9492 -11.9492 -9.9790 -9.9790 -1.6762 -1.6762 -1.2541 -1.2541 -0.9369 -0.9369 -0.6905 -0.6905 -0.3487 -0.3487 -0.0858 -0.0858 1.4803 1.4803 1.7353 1.7353 3.1816 3.1816 4.4447 4.4447 5.8815 5.8815 9.8769 9.8769 12.8222 12.8222 13.2286 13.2286 15.1505 15.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3509-0.2198 ( 1740 PWs) bands (ev): -12.0259 -12.0259 -9.9882 -9.9882 -1.7778 -1.7778 -1.2663 -1.2663 -0.9921 -0.9921 -0.6125 -0.6125 -0.3996 -0.3996 -0.1097 -0.1097 1.5345 1.5345 1.9651 1.9651 2.8750 2.8750 5.0878 5.0878 6.2026 6.2026 9.7798 9.7798 12.6710 12.6710 13.2037 13.2037 14.6396 14.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.1919 ( 1739 PWs) bands (ev): -12.0193 -12.0193 -10.0009 -10.0009 -1.6829 -1.6829 -1.3088 -1.3088 -1.0325 -1.0325 -0.6500 -0.6500 -0.3959 -0.3959 -0.1061 -0.1061 1.4262 1.4262 2.2182 2.2182 2.7664 2.7664 5.4738 5.4738 5.8063 5.8063 9.6889 9.6889 12.1863 12.1863 13.7473 13.7473 14.5227 14.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064 0.0279 ( 1744 PWs) bands (ev): -12.0451 -12.0451 -10.0149 -10.0149 -1.7708 -1.7708 -1.3333 -1.3333 -1.0044 -1.0044 -0.5729 -0.5729 -0.4194 -0.4194 -0.0421 -0.0421 1.6455 1.6455 2.0095 2.0095 2.6588 2.6588 5.3647 5.3647 6.2332 6.2332 9.8811 9.8811 12.3250 12.3250 13.5051 13.5051 14.1263 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064 0.2477 ( 1748 PWs) bands (ev): -12.0115 -12.0115 -10.0145 -10.0145 -1.8058 -1.8058 -1.2463 -1.2463 -0.9427 -0.9427 -0.5722 -0.5722 -0.4030 -0.4030 -0.0490 -0.0490 1.6012 1.6012 1.8381 1.8381 2.7999 2.7999 4.7300 4.7300 6.4956 6.4956 10.1909 10.1909 12.7031 12.7031 12.9719 12.9719 14.2503 14.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064 0.4675 ( 1749 PWs) bands (ev): -11.9375 -11.9375 -9.9997 -9.9997 -1.7549 -1.7549 -1.2145 -1.2145 -0.8550 -0.8550 -0.6392 -0.6392 -0.3419 -0.3419 0.0064 0.0064 1.4248 1.4248 1.6931 1.6931 2.9468 2.9468 4.2301 4.2301 6.2384 6.2384 10.3626 10.3626 12.3778 12.3778 13.2388 13.2388 14.5844 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-1.0710 ( 1740 PWs) bands (ev): -11.8656 -11.8656 -9.9790 -9.9790 -1.6551 -1.6551 -1.2841 -1.2841 -0.8454 -0.8454 -0.6854 -0.6854 -0.3714 -0.3714 0.3960 0.3960 1.0741 1.0741 1.7837 1.7837 2.7547 2.7547 4.1965 4.1965 5.6594 5.6594 10.0595 10.0595 12.4942 12.4942 13.5222 13.5222 14.5582 14.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.8513 ( 1751 PWs) bands (ev): -11.8388 -11.8388 -9.9650 -9.9650 -1.5570 -1.5570 -1.3624 -1.3624 -0.8898 -0.8898 -0.7004 -0.7004 -0.4079 -0.4079 0.6047 0.6047 0.9534 0.9534 1.8081 1.8081 2.7771 2.7771 4.4430 4.4430 5.0162 5.0162 9.7976 9.7976 12.5589 12.5589 14.1448 14.1448 14.4438 14.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.6315 ( 1749 PWs) bands (ev): -11.8734 -11.8734 -9.9659 -9.9659 -1.5051 -1.5051 -1.3765 -1.3765 -0.8868 -0.8868 -0.7965 -0.7965 -0.3972 -0.3972 0.2219 0.2219 1.4695 1.4695 1.5114 1.5114 3.2663 3.2663 4.5263 4.5263 4.9175 4.9175 9.7060 9.7060 12.8482 12.8482 13.8978 13.8978 14.8575 14.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3064-0.4117 ( 1748 PWs) bands (ev): -11.9485 -11.9485 -9.9808 -9.9808 -1.5674 -1.5674 -1.3184 -1.3184 -0.9926 -0.9926 -0.7206 -0.7206 -0.3560 -0.3560 -0.1005 -0.1005 1.3464 1.3464 1.9567 1.9567 3.1982 3.1982 4.7872 4.7872 5.5036 5.5036 9.6496 9.6496 12.7640 12.7640 13.4311 13.4311 14.9815 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.2879 ( 1744 PWs) bands (ev): -12.0451 -12.0451 -10.0149 -10.0149 -1.7708 -1.7708 -1.3333 -1.3333 -1.0044 -1.0044 -0.5729 -0.5729 -0.4194 -0.4194 -0.0421 -0.0421 1.6455 1.6455 2.0095 2.0095 2.6588 2.6588 5.3647 5.3647 6.2332 6.2332 9.8811 9.8811 12.3250 12.3250 13.5051 13.5051 14.1264 14.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.0681 ( 1737 PWs) bands (ev): -12.1029 -12.1029 -10.0562 -10.0562 -1.9412 -1.9412 -1.3116 -1.3116 -1.0069 -1.0069 -0.5358 -0.5358 -0.3942 -0.3942 0.0682 0.0682 1.8483 1.8483 2.1536 2.1536 2.2931 2.2931 6.0640 6.0640 6.2910 6.2910 9.6648 9.6648 12.3624 12.3624 13.2773 13.2773 13.8063 13.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087 0.1517 ( 1739 PWs) bands (ev): -12.0906 -12.0906 -10.0794 -10.0794 -1.9079 -1.9079 -1.3248 -1.3248 -1.0006 -1.0006 -0.5207 -0.5207 -0.4008 -0.4008 0.0982 0.0982 1.8870 1.8870 2.0489 2.0489 2.3469 2.3469 5.7024 5.7024 6.5219 6.5219 9.8045 9.8045 12.6244 12.6244 13.0783 13.0783 13.5724 13.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087 0.3715 ( 1739 PWs) bands (ev): -12.0147 -12.0147 -10.0711 -10.0711 -1.6754 -1.6754 -1.3645 -1.3645 -1.0032 -1.0032 -0.5626 -0.5626 -0.4194 -0.4194 0.0542 0.0542 1.6188 1.6188 2.0128 2.0128 2.5712 2.5712 5.1386 5.1386 6.2722 6.2722 10.3464 10.3464 12.0851 12.0851 13.3922 13.3922 13.7180 13.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-1.1670 ( 1744 PWs) bands (ev): -11.9180 -11.9180 -10.0353 -10.0353 -1.5793 -1.5793 -1.3226 -1.3226 -0.9067 -0.9067 -0.6840 -0.6840 -0.3513 -0.3513 0.1087 0.1087 1.1469 1.1469 2.1051 2.1051 2.6913 2.6913 4.7590 4.7590 5.7419 5.7419 10.1358 10.1358 12.3347 12.3347 13.5128 13.5128 13.9692 13.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.9472 ( 1754 PWs) bands (ev): -11.8577 -11.8577 -9.9929 -9.9929 -1.6609 -1.6609 -1.2845 -1.2845 -0.9172 -0.9172 -0.5690 -0.5690 -0.3492 -0.3492 0.4818 0.4818 0.6851 0.6851 2.0496 2.0496 2.7628 2.7628 4.5963 4.5963 5.3076 5.3076 9.6725 9.6725 12.9159 12.9159 13.4438 13.4438 14.0557 14.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.7274 ( 1751 PWs) bands (ev): -11.8708 -11.8708 -9.9695 -9.9695 -1.6952 -1.6952 -1.2603 -1.2603 -0.9064 -0.9064 -0.5610 -0.5610 -0.3857 -0.3857 0.1808 0.1808 1.0761 1.0761 1.8259 1.8259 3.1199 3.1199 4.2479 4.2479 5.4369 5.4369 9.6680 9.6680 12.9137 12.9137 13.5580 13.5580 14.3935 14.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1087-0.5076 ( 1751 PWs) bands (ev): -11.9492 -11.9492 -9.9790 -9.9790 -1.6762 -1.6762 -1.2541 -1.2541 -0.9369 -0.9369 -0.6905 -0.6905 -0.3487 -0.3487 -0.0858 -0.0858 1.4803 1.4803 1.7353 1.7353 3.1816 3.1816 4.4447 4.4447 5.8815 5.8815 9.8769 9.8769 12.8222 12.8222 13.2286 13.2286 15.1505 15.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.3838 ( 1748 PWs) bands (ev): -12.0115 -12.0115 -10.0145 -10.0145 -1.8058 -1.8058 -1.2463 -1.2463 -0.9427 -0.9427 -0.5722 -0.5722 -0.4030 -0.4030 -0.0490 -0.0490 1.6012 1.6012 1.8381 1.8381 2.7999 2.7999 4.7300 4.7300 6.4956 6.4956 10.1909 10.1909 12.7031 12.7031 12.9719 12.9719 14.2503 14.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.1640 ( 1739 PWs) bands (ev): -12.0906 -12.0906 -10.0794 -10.0794 -1.9079 -1.9079 -1.3248 -1.3248 -1.0006 -1.0006 -0.5207 -0.5207 -0.4008 -0.4008 0.0982 0.0982 1.8870 1.8870 2.0489 2.0489 2.3469 2.3469 5.7024 5.7024 6.5219 6.5219 9.8045 9.8045 12.6244 12.6244 13.0783 13.0783 13.5724 13.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.0558 ( 1735 PWs) bands (ev): -12.1101 -12.1101 -10.1300 -10.1300 -1.9552 -1.9552 -1.3259 -1.3259 -1.0008 -1.0008 -0.5157 -0.5157 -0.3655 -0.3655 0.1723 0.1723 1.7294 1.7294 2.3134 2.3134 2.3194 2.3194 6.2446 6.2446 6.2450 6.2450 9.5707 9.5707 12.1004 12.1004 13.5778 13.5778 13.6101 13.6101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890 0.2756 ( 1725 PWs) bands (ev): -12.0592 -12.0592 -10.1376 -10.1376 -1.7552 -1.7552 -1.3662 -1.3662 -1.0475 -1.0475 -0.5293 -0.5293 -0.4048 -0.4048 0.1591 0.1591 1.7172 1.7172 2.0734 2.0734 2.5224 2.5224 5.8177 5.8177 6.1153 6.1153 10.0678 10.0678 12.0496 12.0496 13.0205 13.0205 13.9086 13.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-1.2629 ( 1730 PWs) bands (ev): -11.9665 -11.9665 -10.0969 -10.0969 -1.5318 -1.5318 -1.3791 -1.3791 -1.0005 -1.0005 -0.6346 -0.6346 -0.3893 -0.3893 0.1135 0.1135 1.3653 1.3653 2.1579 2.1579 2.5249 2.5249 5.4988 5.4988 5.5765 5.5765 10.6014 10.6014 11.7763 11.7763 13.2708 13.2708 13.7926 13.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-1.0432 ( 1741 PWs) bands (ev): -11.8854 -11.8854 -10.0307 -10.0307 -1.7119 -1.7119 -1.2397 -1.2397 -0.8264 -0.8264 -0.6183 -0.6183 -0.2916 -0.2916 0.2370 0.2370 0.8276 0.8276 2.2682 2.2682 2.4108 2.4108 4.9455 4.9455 5.5015 5.5015 10.0167 10.0167 12.6743 12.6743 13.3776 13.3776 13.5632 13.5632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.8234 ( 1753 PWs) bands (ev): -11.8650 -11.8650 -9.9785 -9.9785 -1.8180 -1.8180 -1.2200 -1.2200 -0.8669 -0.8669 -0.4241 -0.4241 -0.2476 -0.2476 0.2211 0.2211 0.7912 0.7912 1.9447 1.9447 2.6792 2.6792 4.3577 4.3577 5.7873 5.7873 9.8051 9.8051 12.9286 12.9286 13.2646 13.2646 13.8560 13.8561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0890-0.6036 ( 1741 PWs) bands (ev): -11.9178 -11.9178 -9.9723 -9.9723 -1.8304 -1.8304 -1.1775 -1.1775 -0.8005 -0.8005 -0.5434 -0.5434 -0.2874 -0.2874 -0.1265 -0.1265 1.2211 1.2211 1.7790 1.7790 3.1318 3.1318 3.9934 3.9934 6.1905 6.1905 10.0458 10.0458 12.6619 12.6619 13.2229 13.2229 14.7279 14.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.4798 ( 1749 PWs) bands (ev): -11.9375 -11.9375 -9.9997 -9.9997 -1.7549 -1.7549 -1.2145 -1.2145 -0.8550 -0.8550 -0.6392 -0.6392 -0.3419 -0.3419 0.0064 0.0064 1.4248 1.4248 1.6931 1.6931 2.9468 2.9468 4.2301 4.2301 6.2384 6.2384 10.3626 10.3626 12.3778 12.3778 13.2388 13.2388 14.5844 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.2600 ( 1739 PWs) bands (ev): -12.0147 -12.0147 -10.0711 -10.0711 -1.6754 -1.6754 -1.3645 -1.3645 -1.0032 -1.0032 -0.5626 -0.5626 -0.4194 -0.4194 0.0542 0.0542 1.6188 1.6188 2.0128 2.0128 2.5712 2.5712 5.1386 5.1386 6.2722 6.2722 10.3464 10.3464 12.0851 12.0851 13.3922 13.3922 13.7180 13.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.0402 ( 1725 PWs) bands (ev): -12.0592 -12.0592 -10.1376 -10.1376 -1.7552 -1.7552 -1.3662 -1.3662 -1.0475 -1.0475 -0.5293 -0.5293 -0.4048 -0.4048 0.1591 0.1591 1.7172 1.7172 2.0734 2.0734 2.5224 2.5224 5.8177 5.8177 6.1153 6.1153 10.0678 10.0678 12.0496 12.0496 13.0205 13.0205 13.9086 13.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868 0.1796 ( 1718 PWs) bands (ev): -12.0460 -12.0460 -10.1614 -10.1614 -1.7308 -1.7308 -1.3719 -1.3719 -1.0372 -1.0372 -0.5070 -0.5070 -0.4138 -0.4138 0.2139 0.2139 1.5458 1.5458 2.2530 2.2530 2.4759 2.4759 5.5092 5.5092 6.2917 6.2917 10.2240 10.2240 12.0751 12.0751 13.1782 13.1782 13.5860 13.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-1.3589 ( 1737 PWs) bands (ev): -11.9828 -11.9828 -10.1284 -10.1284 -1.6006 -1.6006 -1.3850 -1.3850 -0.9993 -0.9993 -0.5422 -0.5422 -0.4203 -0.4203 0.2272 0.2272 1.4231 1.4231 2.0625 2.0625 2.4917 2.4917 5.1518 5.1518 6.0814 6.0814 10.9922 10.9922 12.0347 12.0347 12.8701 12.8701 13.3705 13.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-1.1391 ( 1743 PWs) bands (ev): -11.9057 -11.9057 -10.0564 -10.0564 -1.6776 -1.6776 -1.2833 -1.2833 -0.8409 -0.8409 -0.6309 -0.6309 -0.3384 -0.3384 0.3700 0.3700 1.0287 1.0287 1.9608 1.9608 2.3828 2.3828 4.9033 4.9033 5.7605 5.7605 10.8447 10.8447 12.6271 12.6271 12.7669 12.7669 13.3356 13.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.9193 ( 1747 PWs) bands (ev): -11.8597 -11.8597 -9.9881 -9.9881 -1.7903 -1.7903 -1.2295 -1.2295 -0.8211 -0.8211 -0.5333 -0.5333 -0.3126 -0.3126 0.5949 0.5949 0.8540 0.8540 1.7076 1.7076 2.3403 2.3403 4.5359 4.5359 5.7515 5.7515 10.3593 10.3593 12.3773 12.3773 13.4329 13.4329 13.8041 13.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2868-0.6995 ( 1739 PWs) bands (ev): -11.8728 -11.8728 -9.9647 -9.9647 -1.8208 -1.8208 -1.2005 -1.2005 -0.8060 -0.8060 -0.5166 -0.5166 -0.3449 -0.3449 0.2320 0.2320 1.2867 1.2867 1.5210 1.5210 2.6615 2.6615 4.1179 4.1179 5.9887 5.9887 10.2682 10.2682 12.3005 12.3005 13.3695 13.3695 14.7461 14.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.1919 ( 1740 PWs) bands (ev): -11.8656 -11.8656 -9.9790 -9.9790 -1.6551 -1.6551 -1.2841 -1.2841 -0.8454 -0.8454 -0.6854 -0.6854 -0.3714 -0.3714 0.3960 0.3960 1.0741 1.0741 1.7837 1.7837 2.7547 2.7547 4.1965 4.1965 5.6594 5.6594 10.0595 10.0595 12.4942 12.4942 13.5222 13.5222 14.5582 14.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.4117 ( 1744 PWs) bands (ev): -11.9180 -11.9180 -10.0353 -10.0353 -1.5793 -1.5793 -1.3226 -1.3226 -0.9067 -0.9067 -0.6840 -0.6840 -0.3513 -0.3513 0.1087 0.1087 1.1469 1.1469 2.1051 2.1051 2.6913 2.6913 4.7590 4.7590 5.7419 5.7419 10.1358 10.1358 12.3347 12.3347 13.5128 13.5128 13.9692 13.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.6315 ( 1730 PWs) bands (ev): -11.9665 -11.9665 -10.0969 -10.0969 -1.5318 -1.5318 -1.3791 -1.3791 -1.0005 -1.0005 -0.6346 -0.6346 -0.3893 -0.3893 0.1135 0.1135 1.3653 1.3653 2.1579 2.1579 2.5249 2.5249 5.4988 5.4988 5.5765 5.5765 10.6014 10.6014 11.7763 11.7763 13.2708 13.2708 13.7926 13.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974 0.8513 ( 1737 PWs) bands (ev): -11.9828 -11.9828 -10.1284 -10.1284 -1.6006 -1.6006 -1.3850 -1.3850 -0.9993 -0.9993 -0.5422 -0.5422 -0.4203 -0.4203 0.2272 0.2272 1.4231 1.4231 2.0625 2.0625 2.4917 2.4917 5.1518 5.1518 6.0814 6.0814 10.9922 10.9922 12.0347 12.0347 12.8701 12.8701 13.3705 13.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.6872 ( 1734 PWs) bands (ev): -11.9580 -11.9580 -10.1111 -10.1111 -1.7271 -1.7271 -1.2601 -1.2601 -0.9123 -0.9123 -0.5447 -0.5447 -0.3987 -0.3987 0.3081 0.3081 1.1976 1.1976 2.0938 2.0938 2.3926 2.3926 4.8438 4.8438 6.2312 6.2312 11.4634 11.4634 12.4614 12.4614 12.6099 12.6099 12.7770 12.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.4675 ( 1741 PWs) bands (ev): -11.9065 -11.9065 -10.0546 -10.0546 -1.7526 -1.7526 -1.2434 -1.2434 -0.8060 -0.8060 -0.5959 -0.5959 -0.3302 -0.3302 0.4835 0.4835 0.9668 0.9668 1.8579 1.8579 2.3151 2.3151 4.7179 4.7179 6.0127 6.0127 11.6646 11.6646 11.9410 11.9410 12.7366 12.7366 13.1976 13.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.2477 ( 1752 PWs) bands (ev): -11.8577 -11.8577 -9.9922 -9.9922 -1.7290 -1.7290 -1.2733 -1.2733 -0.7869 -0.7869 -0.6412 -0.6412 -0.3239 -0.3239 0.8178 0.8178 1.0088 1.0088 1.4291 1.4291 2.2328 2.2328 4.5744 4.5744 5.6916 5.6916 10.9604 10.9604 11.7237 11.7237 13.4424 13.4425 14.2105 14.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0974-0.0279 ( 1744 PWs) bands (ev): -11.8405 -11.8405 -9.9609 -9.9609 -1.7058 -1.7058 -1.2796 -1.2796 -0.7929 -0.7929 -0.6667 -0.6667 -0.3688 -0.3688 0.6837 0.6837 1.0376 1.0376 1.8172 1.8172 2.1201 2.1201 4.3288 4.3288 5.5502 5.5502 10.3706 10.3706 11.9729 11.9729 13.6887 13.6887 15.0910 15.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.0960 ( 1751 PWs) bands (ev): -11.8388 -11.8388 -9.9650 -9.9650 -1.5570 -1.5570 -1.3624 -1.3624 -0.8898 -0.8898 -0.7004 -0.7004 -0.4079 -0.4079 0.6047 0.6047 0.9534 0.9534 1.8081 1.8081 2.7771 2.7771 4.4430 4.4430 5.0162 5.0162 9.7976 9.7976 12.5588 12.5589 14.1447 14.1448 14.4438 14.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.3157 ( 1754 PWs) bands (ev): -11.8577 -11.8577 -9.9929 -9.9929 -1.6609 -1.6609 -1.2845 -1.2845 -0.9172 -0.9172 -0.5690 -0.5690 -0.3492 -0.3492 0.4818 0.4818 0.6851 0.6851 2.0496 2.0496 2.7628 2.7628 4.5963 4.5963 5.3076 5.3076 9.6725 9.6725 12.9159 12.9159 13.4438 13.4438 14.0557 14.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.5355 ( 1741 PWs) bands (ev): -11.8854 -11.8854 -10.0307 -10.0307 -1.7119 -1.7119 -1.2397 -1.2397 -0.8264 -0.8264 -0.6183 -0.6183 -0.2916 -0.2916 0.2370 0.2370 0.8276 0.8276 2.2682 2.2682 2.4108 2.4108 4.9455 4.9455 5.5015 5.5015 10.0167 10.0167 12.6743 12.6743 13.3776 13.3776 13.5632 13.5632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996 0.7553 ( 1743 PWs) bands (ev): -11.9057 -11.9057 -10.0564 -10.0564 -1.6776 -1.6776 -1.2833 -1.2833 -0.8409 -0.8409 -0.6309 -0.6309 -0.3384 -0.3384 0.3700 0.3700 1.0287 1.0287 1.9608 1.9608 2.3828 2.3828 4.9033 4.9033 5.7605 5.7605 10.8447 10.8447 12.6271 12.6271 12.7669 12.7669 13.3356 13.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.7832 ( 1741 PWs) bands (ev): -11.9065 -11.9065 -10.0546 -10.0546 -1.7526 -1.7526 -1.2434 -1.2434 -0.8060 -0.8060 -0.5959 -0.5959 -0.3302 -0.3302 0.4835 0.4835 0.9668 0.9668 1.8579 1.8579 2.3151 2.3151 4.7179 4.7179 6.0127 6.0127 11.6646 11.6646 11.9410 11.9410 12.7365 12.7366 13.1976 13.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.5634 ( 1751 PWs) bands (ev): -11.8873 -11.8873 -10.0261 -10.0261 -1.8397 -1.8397 -1.1904 -1.1904 -0.7462 -0.7462 -0.5469 -0.5469 -0.2781 -0.2781 0.4989 0.4989 0.7389 0.7389 1.9456 1.9456 2.2249 2.2249 4.6291 4.6291 6.0423 6.0423 10.8879 10.8879 12.6218 12.6218 12.6970 12.6970 13.3020 13.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.3436 ( 1747 PWs) bands (ev): -11.8597 -11.8597 -9.9881 -9.9881 -1.7903 -1.7903 -1.2295 -1.2295 -0.8211 -0.8211 -0.5333 -0.5333 -0.3126 -0.3126 0.5949 0.5949 0.8540 0.8540 1.7076 1.7076 2.3403 2.3403 4.5359 4.5359 5.7515 5.7515 10.3593 10.3593 12.3773 12.3773 13.4329 13.4330 13.8041 13.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8996-0.1238 ( 1757 PWs) bands (ev): -11.8397 -11.8397 -9.9629 -9.9629 -1.6377 -1.6377 -1.3188 -1.3188 -0.8374 -0.8374 -0.6910 -0.6910 -0.3875 -0.3875 0.6080 0.6080 1.1410 1.1410 1.6215 1.6215 2.5000 2.5000 4.4616 4.4616 5.2333 5.2333 10.0701 10.0701 12.2788 12.2788 14.0037 14.0037 14.7177 14.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.0000 ( 1749 PWs) bands (ev): -11.8734 -11.8734 -9.9659 -9.9659 -1.5051 -1.5051 -1.3765 -1.3765 -0.8868 -0.8868 -0.7965 -0.7965 -0.3972 -0.3972 0.2219 0.2219 1.4695 1.4695 1.5114 1.5114 3.2663 3.2663 4.5263 4.5263 4.9175 4.9175 9.7060 9.7060 12.8482 12.8482 13.8978 13.8978 14.8575 14.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.2198 ( 1751 PWs) bands (ev): -11.8708 -11.8708 -9.9695 -9.9695 -1.6952 -1.6952 -1.2603 -1.2603 -0.9064 -0.9064 -0.5610 -0.5610 -0.3857 -0.3857 0.1808 0.1808 1.0761 1.0761 1.8259 1.8259 3.1199 3.1199 4.2479 4.2479 5.4369 5.4369 9.6680 9.6680 12.9137 12.9137 13.5580 13.5580 14.3934 14.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.4396 ( 1753 PWs) bands (ev): -11.8650 -11.8650 -9.9785 -9.9785 -1.8180 -1.8180 -1.2200 -1.2200 -0.8669 -0.8669 -0.4241 -0.4241 -0.2476 -0.2476 0.2211 0.2211 0.7912 0.7912 1.9447 1.9447 2.6792 2.6792 4.3577 4.3577 5.7873 5.7873 9.8051 9.8051 12.9286 12.9286 13.2646 13.2646 13.8560 13.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019 0.6594 ( 1747 PWs) bands (ev): -11.8597 -11.8597 -9.9881 -9.9881 -1.7903 -1.7903 -1.2295 -1.2295 -0.8211 -0.8211 -0.5333 -0.5333 -0.3126 -0.3126 0.5949 0.5949 0.8540 0.8540 1.7076 1.7076 2.3403 2.3403 4.5359 4.5359 5.7515 5.7515 10.3593 10.3593 12.3773 12.3773 13.4329 13.4329 13.8041 13.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.8791 ( 1752 PWs) bands (ev): -11.8577 -11.8577 -9.9922 -9.9922 -1.7290 -1.7290 -1.2733 -1.2733 -0.7869 -0.7869 -0.6412 -0.6412 -0.3239 -0.3239 0.8178 0.8178 1.0088 1.0088 1.4291 1.4291 2.2328 2.2328 4.5744 4.5744 5.6916 5.6916 10.9604 10.9604 11.7237 11.7237 13.4424 13.4424 14.2105 14.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.6594 ( 1747 PWs) bands (ev): -11.8597 -11.8597 -9.9881 -9.9881 -1.7903 -1.7903 -1.2295 -1.2295 -0.8211 -0.8211 -0.5333 -0.5333 -0.3126 -0.3126 0.5949 0.5949 0.8540 0.8540 1.7076 1.7076 2.3403 2.3403 4.5359 4.5359 5.7515 5.7515 10.3593 10.3593 12.3773 12.3773 13.4329 13.4329 13.8041 13.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.4396 ( 1753 PWs) bands (ev): -11.8650 -11.8650 -9.9785 -9.9785 -1.8180 -1.8180 -1.2200 -1.2200 -0.8669 -0.8669 -0.4241 -0.4241 -0.2476 -0.2476 0.2211 0.2211 0.7912 0.7912 1.9447 1.9447 2.6792 2.6792 4.3577 4.3577 5.7873 5.7873 9.8051 9.8051 12.9286 12.9286 13.2646 13.2646 13.8560 13.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7019-0.2198 ( 1751 PWs) bands (ev): -11.8708 -11.8708 -9.9695 -9.9695 -1.6952 -1.6952 -1.2603 -1.2603 -0.9064 -0.9064 -0.5610 -0.5610 -0.3857 -0.3857 0.1808 0.1808 1.0761 1.0761 1.8259 1.8259 3.1199 3.1199 4.2479 4.2479 5.4369 5.4369 9.6680 9.6680 12.9137 12.9137 13.5580 13.5580 14.3935 14.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.0960 ( 1748 PWs) bands (ev): -11.9485 -11.9485 -9.9808 -9.9808 -1.5674 -1.5674 -1.3184 -1.3184 -0.9926 -0.9926 -0.7206 -0.7206 -0.3560 -0.3560 -0.1005 -0.1005 1.3464 1.3464 1.9567 1.9567 3.1982 3.1982 4.7872 4.7872 5.5036 5.5036 9.6496 9.6496 12.7640 12.7640 13.4311 13.4311 14.9815 14.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042 0.1238 ( 1751 PWs) bands (ev): -11.9492 -11.9492 -9.9790 -9.9790 -1.6762 -1.6762 -1.2541 -1.2541 -0.9369 -0.9369 -0.6905 -0.6905 -0.3487 -0.3487 -0.0858 -0.0858 1.4803 1.4803 1.7353 1.7353 3.1816 3.1816 4.4447 4.4447 5.8815 5.8815 9.8769 9.8769 12.8222 12.8222 13.2286 13.2286 15.1505 15.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042 0.3436 ( 1741 PWs) bands (ev): -11.9178 -11.9178 -9.9723 -9.9723 -1.8304 -1.8304 -1.1775 -1.1775 -0.8005 -0.8005 -0.5434 -0.5434 -0.2874 -0.2874 -0.1265 -0.1265 1.2211 1.2211 1.7790 1.7790 3.1318 3.1318 3.9934 3.9934 6.1905 6.1905 10.0458 10.0458 12.6619 12.6619 13.2229 13.2229 14.7279 14.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042 0.5634 ( 1739 PWs) bands (ev): -11.8728 -11.8728 -9.9647 -9.9647 -1.8208 -1.8208 -1.2005 -1.2005 -0.8060 -0.8060 -0.5166 -0.5166 -0.3449 -0.3449 0.2320 0.2320 1.2867 1.2867 1.5210 1.5210 2.6615 2.6615 4.1179 4.1179 5.9887 5.9887 10.2682 10.2682 12.3005 12.3005 13.3695 13.3695 14.7461 14.7462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.9751 ( 1744 PWs) bands (ev): -11.8405 -11.8405 -9.9609 -9.9609 -1.7058 -1.7058 -1.2796 -1.2796 -0.7929 -0.7929 -0.6667 -0.6667 -0.3688 -0.3688 0.6837 0.6837 1.0376 1.0376 1.8172 1.8172 2.1201 2.1201 4.3288 4.3288 5.5502 5.5502 10.3706 10.3706 11.9729 11.9729 13.6887 13.6887 15.0912 15.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.7553 ( 1757 PWs) bands (ev): -11.8397 -11.8397 -9.9629 -9.9629 -1.6377 -1.6377 -1.3188 -1.3188 -0.8374 -0.8374 -0.6910 -0.6910 -0.3875 -0.3875 0.6080 0.6080 1.1410 1.1410 1.6215 1.6215 2.5000 2.5000 4.4616 4.4616 5.2333 5.2333 10.0701 10.0701 12.2788 12.2788 14.0037 14.0037 14.7177 14.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.5355 ( 1751 PWs) bands (ev): -11.8708 -11.8708 -9.9695 -9.9695 -1.6952 -1.6952 -1.2603 -1.2603 -0.9064 -0.9064 -0.5610 -0.5610 -0.3857 -0.3857 0.1808 0.1808 1.0761 1.0761 1.8259 1.8259 3.1199 3.1199 4.2479 4.2479 5.4369 5.4369 9.6680 9.6680 12.9137 12.9137 13.5580 13.5580 14.3934 14.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5042-0.3157 ( 1737 PWs) bands (ev): -11.9160 -11.9160 -9.9768 -9.9768 -1.6979 -1.6979 -1.2285 -1.2285 -0.8896 -0.8896 -0.6265 -0.6265 -0.3052 -0.3052 -0.1806 -0.1806 1.0969 1.0969 2.0827 2.0827 3.3746 3.3746 4.2551 4.2551 5.6692 5.6692 9.4887 9.4887 12.8737 12.8737 13.4064 13.4064 14.7145 14.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.2879 ( 1746 PWs) bands (ev): -11.9059 -11.9059 -9.9957 -9.9957 -1.5854 -1.5854 -1.2635 -1.2635 -0.9226 -0.9226 -0.7058 -0.7058 -0.2999 -0.2999 -0.1698 -0.1698 0.9713 0.9713 2.3925 2.3925 3.2316 3.2316 4.6896 4.6896 5.2338 5.2338 9.2738 9.2738 12.4468 12.4468 13.9678 13.9678 14.6763 14.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.0681 ( 1747 PWs) bands (ev): -11.9358 -11.9358 -10.0040 -10.0040 -1.5085 -1.5085 -1.3578 -1.3578 -0.9784 -0.9784 -0.7200 -0.7200 -0.3578 -0.3578 -0.0460 -0.0460 1.2159 1.2159 2.1528 2.1528 2.9970 2.9970 4.7580 4.7580 5.5914 5.5914 9.7323 9.7323 12.3781 12.3781 13.7472 13.7472 14.6136 14.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596 0.1517 ( 1749 PWs) bands (ev): -11.9375 -11.9375 -9.9997 -9.9997 -1.7549 -1.7549 -1.2145 -1.2145 -0.8550 -0.8550 -0.6392 -0.6392 -0.3419 -0.3419 0.0064 0.0064 1.4248 1.4248 1.6931 1.6931 2.9468 2.9468 4.2301 4.2301 6.2384 6.2384 10.3626 10.3626 12.3778 12.3778 13.2388 13.2388 14.5844 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596 0.3715 ( 1741 PWs) bands (ev): -11.9103 -11.9103 -9.9848 -9.9848 -1.9111 -1.9111 -1.1433 -1.1433 -0.7145 -0.7145 -0.4978 -0.4978 -0.2605 -0.2605 0.0115 0.0115 1.2083 1.2083 1.6297 1.6297 2.7236 2.7236 3.9913 3.9913 6.5302 6.5302 10.8441 10.8441 12.1489 12.1489 12.7807 12.7807 14.7498 14.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-1.1670 ( 1745 PWs) bands (ev): -11.8704 -11.8704 -9.9682 -9.9682 -1.8880 -1.8880 -1.1695 -1.1695 -0.7374 -0.7374 -0.4915 -0.4915 -0.2962 -0.2962 0.3309 0.3309 1.3332 1.3332 1.3852 1.3852 2.3073 2.3073 4.0859 4.0859 6.3073 6.3073 10.9275 10.9275 11.9238 11.9238 12.7134 12.7134 15.0932 15.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.9472 ( 1747 PWs) bands (ev): -11.8410 -11.8410 -9.9600 -9.9600 -1.7320 -1.7320 -1.2628 -1.2628 -0.7775 -0.7775 -0.6540 -0.6540 -0.3608 -0.3608 0.7428 0.7428 0.9613 0.9613 1.9034 1.9034 1.9986 1.9986 4.2116 4.2116 5.7201 5.7201 10.4322 10.4322 11.9898 11.9898 13.4474 13.4474 15.1120 15.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.7274 ( 1751 PWs) bands (ev): -11.8388 -11.8388 -9.9650 -9.9650 -1.5570 -1.5570 -1.3624 -1.3624 -0.8898 -0.8898 -0.7004 -0.7004 -0.4079 -0.4079 0.6047 0.6047 0.9534 0.9534 1.8081 1.8081 2.7771 2.7771 4.4430 4.4430 5.0162 5.0162 9.7976 9.7976 12.5589 12.5589 14.1448 14.1448 14.4438 14.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4596-0.5076 ( 1752 PWs) bands (ev): -11.8655 -11.8655 -9.9797 -9.9797 -1.5713 -1.5713 -1.3142 -1.3142 -0.9769 -0.9769 -0.5947 -0.5947 -0.4011 -0.4011 0.1682 0.1682 0.8730 0.8730 2.1560 2.1560 3.3884 3.3884 4.3971 4.3971 4.9602 4.9602 9.3361 9.3361 12.8767 12.8767 13.7382 13.7382 14.5646 14.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.3838 ( 1747 PWs) bands (ev): -11.9358 -11.9358 -10.0040 -10.0040 -1.5085 -1.5085 -1.3578 -1.3578 -0.9784 -0.9784 -0.7200 -0.7200 -0.3578 -0.3578 -0.0460 -0.0460 1.2159 1.2159 2.1528 2.1528 2.9970 2.9970 4.7580 4.7580 5.5914 5.5914 9.7323 9.7323 12.3781 12.3781 13.7472 13.7472 14.6136 14.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.1640 ( 1736 PWs) bands (ev): -11.9951 -11.9951 -10.0456 -10.0456 -1.5439 -1.5439 -1.3856 -1.3856 -1.0394 -1.0394 -0.6626 -0.6626 -0.3917 -0.3917 -0.0372 -0.0372 1.3885 1.3885 2.4559 2.4559 2.4737 2.4737 5.5058 5.5058 5.6774 5.6774 9.9743 9.9743 11.8446 11.8446 13.9702 13.9702 14.0086 14.0086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619 0.0558 ( 1739 PWs) bands (ev): -12.0147 -12.0147 -10.0711 -10.0711 -1.6754 -1.6754 -1.3645 -1.3645 -1.0032 -1.0032 -0.5626 -0.5626 -0.4194 -0.4194 0.0542 0.0542 1.6188 1.6188 2.0128 2.0128 2.5712 2.5712 5.1386 5.1386 6.2722 6.2722 10.3464 10.3464 12.0851 12.0851 13.3922 13.3922 13.7180 13.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619 0.2756 ( 1739 PWs) bands (ev): -11.9836 -11.9836 -10.0652 -10.0652 -1.7844 -1.7844 -1.2401 -1.2401 -0.9112 -0.9112 -0.5423 -0.5423 -0.4051 -0.4051 0.0977 0.0977 1.4649 1.4649 1.8906 1.8906 2.6312 2.6312 4.6228 4.6228 6.5149 6.5149 10.8027 10.8027 12.5267 12.5267 12.8747 12.8747 13.4641 13.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-1.2629 ( 1743 PWs) bands (ev): -11.9198 -11.9198 -10.0310 -10.0310 -1.7815 -1.7815 -1.2136 -1.2136 -0.8062 -0.8062 -0.5964 -0.5964 -0.3348 -0.3348 0.2168 0.2168 1.2437 1.2437 1.7105 1.7105 2.5988 2.5988 4.3715 4.3715 6.2830 6.2830 11.0216 11.0216 12.3539 12.3539 12.6774 12.6774 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-1.0432 ( 1753 PWs) bands (ev): -11.8600 -11.8600 -9.9883 -9.9883 -1.7107 -1.7107 -1.2727 -1.2727 -0.8054 -0.8054 -0.6481 -0.6481 -0.3404 -0.3404 0.6295 0.6295 1.0395 1.0395 1.5700 1.5700 2.4086 2.4086 4.3973 4.3973 5.7533 5.7533 10.5045 10.5045 12.2312 12.2312 13.2770 13.2770 14.3888 14.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.8234 ( 1757 PWs) bands (ev): -11.8397 -11.8397 -9.9629 -9.9629 -1.6377 -1.6377 -1.3188 -1.3188 -0.8374 -0.8374 -0.6910 -0.6910 -0.3875 -0.3875 0.6080 0.6080 1.1410 1.1410 1.6215 1.6215 2.5000 2.5000 4.4616 4.4616 5.2333 5.2333 10.0701 10.0701 12.2788 12.2788 14.0037 14.0037 14.7177 14.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2619-0.6036 ( 1745 PWs) bands (ev): -11.8711 -11.8711 -9.9697 -9.9697 -1.5695 -1.5695 -1.3285 -1.3285 -0.8772 -0.8772 -0.7564 -0.7564 -0.3915 -0.3915 0.2608 0.2608 1.2273 1.2273 1.7472 1.7472 3.0966 3.0966 4.2947 4.2947 5.2728 5.2728 9.8044 9.8044 12.6481 12.6481 13.8855 13.8855 14.6798 14.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.4798 ( 1749 PWs) bands (ev): -11.9375 -11.9375 -9.9997 -9.9997 -1.7549 -1.7549 -1.2145 -1.2145 -0.8550 -0.8550 -0.6392 -0.6392 -0.3419 -0.3419 0.0064 0.0064 1.4248 1.4248 1.6931 1.6931 2.9468 2.9468 4.2301 4.2301 6.2384 6.2384 10.3626 10.3626 12.3778 12.3778 13.2388 13.2388 14.5844 14.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.2600 ( 1739 PWs) bands (ev): -12.0147 -12.0147 -10.0711 -10.0711 -1.6754 -1.6754 -1.3645 -1.3645 -1.0032 -1.0032 -0.5626 -0.5626 -0.4194 -0.4194 0.0542 0.0542 1.6188 1.6188 2.0128 2.0128 2.5712 2.5712 5.1386 5.1386 6.2722 6.2722 10.3464 10.3464 12.0851 12.0851 13.3922 13.3922 13.7180 13.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.0402 ( 1725 PWs) bands (ev): -12.0592 -12.0592 -10.1376 -10.1376 -1.7552 -1.7552 -1.3662 -1.3662 -1.0475 -1.0475 -0.5293 -0.5293 -0.4048 -0.4048 0.1591 0.1591 1.7172 1.7172 2.0734 2.0734 2.5224 2.5224 5.8177 5.8177 6.1153 6.1153 10.0678 10.0678 12.0496 12.0496 13.0205 13.0205 13.9086 13.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642 0.1796 ( 1718 PWs) bands (ev): -12.0460 -12.0460 -10.1614 -10.1614 -1.7308 -1.7308 -1.3719 -1.3719 -1.0372 -1.0372 -0.5070 -0.5070 -0.4138 -0.4138 0.2139 0.2139 1.5458 1.5458 2.2530 2.2530 2.4759 2.4759 5.5092 5.5092 6.2917 6.2917 10.2240 10.2240 12.0751 12.0751 13.1782 13.1782 13.5860 13.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-1.3589 ( 1737 PWs) bands (ev): -11.9828 -11.9828 -10.1284 -10.1284 -1.6006 -1.6006 -1.3850 -1.3850 -0.9993 -0.9993 -0.5422 -0.5422 -0.4203 -0.4203 0.2272 0.2272 1.4231 1.4231 2.0625 2.0625 2.4917 2.4917 5.1518 5.1518 6.0814 6.0814 10.9922 10.9922 12.0347 12.0347 12.8701 12.8701 13.3705 13.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-1.1391 ( 1743 PWs) bands (ev): -11.9057 -11.9057 -10.0564 -10.0564 -1.6776 -1.6776 -1.2833 -1.2833 -0.8409 -0.8409 -0.6309 -0.6309 -0.3384 -0.3384 0.3700 0.3700 1.0287 1.0287 1.9608 1.9608 2.3828 2.3828 4.9033 4.9033 5.7605 5.7605 10.8447 10.8447 12.6271 12.6271 12.7669 12.7669 13.3356 13.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.9193 ( 1747 PWs) bands (ev): -11.8597 -11.8597 -9.9881 -9.9881 -1.7903 -1.7903 -1.2295 -1.2295 -0.8211 -0.8211 -0.5333 -0.5333 -0.3126 -0.3126 0.5949 0.5949 0.8540 0.8540 1.7076 1.7076 2.3403 2.3403 4.5359 4.5359 5.7515 5.7515 10.3593 10.3593 12.3773 12.3773 13.4329 13.4329 13.8041 13.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0642-0.6995 ( 1739 PWs) bands (ev): -11.8728 -11.8728 -9.9647 -9.9647 -1.8208 -1.8208 -1.2005 -1.2005 -0.8060 -0.8060 -0.5166 -0.5166 -0.3449 -0.3449 0.2320 0.2320 1.2867 1.2867 1.5210 1.5210 2.6615 2.6615 4.1179 4.1179 5.9887 5.9887 10.2682 10.2682 12.3005 12.3005 13.3695 13.3695 14.7461 14.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.5757 ( 1741 PWs) bands (ev): -11.9103 -11.9103 -9.9848 -9.9848 -1.9111 -1.9111 -1.1433 -1.1433 -0.7145 -0.7145 -0.4978 -0.4978 -0.2605 -0.2605 0.0115 0.0115 1.2083 1.2083 1.6297 1.6297 2.7236 2.7236 3.9913 3.9913 6.5302 6.5302 10.8441 10.8441 12.1489 12.1489 12.7807 12.7807 14.7499 14.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1336-0.3559 ( 1739 PWs) bands (ev): -11.9836 -11.9836 -10.0652 -10.0652 -1.7844 -1.7844 -1.2401 -1.2401 -0.9112 -0.9112 -0.5423 -0.5423 -0.4051 -0.4051 0.0977 0.0977 1.4649 1.4649 1.8906 1.8906 2.6312 2.6312 4.6228 4.6228 6.5149 6.5149 10.8027 10.8027 12.5267 12.5267 12.8747 12.8747 13.4641 13.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.1361 ( 1718 PWs) bands (ev): -12.0460 -12.0460 -10.1614 -10.1614 -1.7308 -1.7308 -1.3719 -1.3719 -1.0372 -1.0372 -0.5070 -0.5070 -0.4138 -0.4138 0.2139 0.2139 1.5458 1.5458 2.2530 2.2530 2.4759 2.4759 5.5092 5.5092 6.2917 6.2917 10.2240 10.2240 12.0751 12.0751 13.1782 13.1782 13.5860 13.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336 0.0836 ( 1733 PWs) bands (ev): -12.0615 -12.0615 -10.2185 -10.2185 -1.7646 -1.7646 -1.3661 -1.3661 -1.0378 -1.0378 -0.5018 -0.5018 -0.3819 -0.3819 0.2833 0.2833 1.3248 1.3248 2.5378 2.5378 2.5614 2.5614 5.9701 5.9701 5.9932 5.9932 9.9072 9.9072 11.5956 11.5956 13.7277 13.7277 13.7322 13.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-1.4549 ( 1711 PWs) bands (ev): -12.0222 -12.0222 -10.2037 -10.2037 -1.6055 -1.6055 -1.4157 -1.4157 -1.0691 -1.0691 -0.5089 -0.5089 -0.4162 -0.4162 0.3017 0.3017 1.3456 1.3456 2.2949 2.2949 2.6087 2.6087 5.7705 5.7705 5.8157 5.8157 10.4857 10.4857 11.7087 11.7087 13.0925 13.0925 13.7623 13.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-1.2351 ( 1738 PWs) bands (ev): -11.9507 -11.9507 -10.1244 -10.1244 -1.6378 -1.6378 -1.3069 -1.3069 -0.9450 -0.9450 -0.5830 -0.5830 -0.3912 -0.3912 0.3166 0.3166 1.1862 1.1862 2.1556 2.1556 2.3610 2.3610 5.2344 5.2344 5.8099 5.8099 11.4626 11.4626 11.8481 11.8481 12.6549 12.6549 13.2777 13.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-1.0153 ( 1751 PWs) bands (ev): -11.8873 -11.8873 -10.0261 -10.0261 -1.8397 -1.8397 -1.1904 -1.1904 -0.7462 -0.7462 -0.5469 -0.5469 -0.2781 -0.2781 0.4989 0.4989 0.7389 0.7389 1.9456 1.9456 2.2249 2.2249 4.6291 4.6291 6.0423 6.0423 10.8879 10.8879 12.6218 12.6218 12.6970 12.6970 13.3020 13.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1336-0.7955 ( 1739 PWs) bands (ev): -11.8701 -11.8701 -9.9679 -9.9679 -1.9359 -1.9359 -1.1587 -1.1587 -0.7553 -0.7553 -0.3856 -0.3856 -0.2127 -0.2127 0.2398 0.2398 1.0303 1.0303 1.6379 1.6379 2.2604 2.2604 4.1922 4.1922 6.3334 6.3334 10.6831 10.6831 12.2070 12.2070 12.7007 12.7007 14.4363 14.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.0960 ( 1745 PWs) bands (ev): -11.8704 -11.8704 -9.9682 -9.9682 -1.8880 -1.8880 -1.1695 -1.1695 -0.7374 -0.7374 -0.4915 -0.4915 -0.2962 -0.2962 0.3309 0.3309 1.3332 1.3332 1.3852 1.3852 2.3073 2.3073 4.0859 4.0859 6.3073 6.3073 10.9275 10.9275 11.9238 11.9238 12.7134 12.7134 15.0932 15.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.3157 ( 1743 PWs) bands (ev): -11.9198 -11.9198 -10.0310 -10.0310 -1.7815 -1.7815 -1.2136 -1.2136 -0.8062 -0.8062 -0.5964 -0.5964 -0.3348 -0.3348 0.2168 0.2168 1.2437 1.2437 1.7105 1.7105 2.5988 2.5988 4.3715 4.3715 6.2830 6.2830 11.0216 11.0216 12.3539 12.3539 12.6774 12.6774 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.5355 ( 1737 PWs) bands (ev): -11.9828 -11.9828 -10.1284 -10.1284 -1.6006 -1.6006 -1.3850 -1.3850 -0.9993 -0.9993 -0.5422 -0.5422 -0.4203 -0.4203 0.2272 0.2272 1.4231 1.4231 2.0625 2.0625 2.4917 2.4917 5.1518 5.1518 6.0814 6.0814 10.9922 10.9922 12.0347 12.0347 12.8701 12.8701 13.3705 13.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506 0.7553 ( 1711 PWs) bands (ev): -12.0222 -12.0222 -10.2037 -10.2037 -1.6055 -1.6055 -1.4157 -1.4157 -1.0691 -1.0691 -0.5089 -0.5089 -0.4162 -0.4162 0.3017 0.3017 1.3456 1.3456 2.2949 2.2949 2.6087 2.6087 5.7705 5.7705 5.8157 5.8157 10.4857 10.4857 11.7087 11.7087 13.0925 13.0925 13.7623 13.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.7832 ( 1718 PWs) bands (ev): -12.0165 -12.0165 -10.2138 -10.2138 -1.6027 -1.6027 -1.4125 -1.4125 -1.0630 -1.0630 -0.4965 -0.4965 -0.4217 -0.4217 0.3474 0.3474 1.2509 1.2509 2.4568 2.4568 2.5009 2.5009 5.5534 5.5534 5.9786 5.9786 10.5742 10.5742 11.6628 11.6628 13.3606 13.3606 13.4635 13.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.5634 ( 1726 PWs) bands (ev): -11.9690 -11.9690 -10.1525 -10.1525 -1.5773 -1.5773 -1.3910 -1.3910 -0.9954 -0.9954 -0.5311 -0.5311 -0.4206 -0.4206 0.3574 0.3574 1.2344 1.2344 2.2536 2.2536 2.3222 2.3222 5.2706 5.2706 5.8983 5.8983 11.5032 11.5032 11.8927 11.8927 12.6268 12.6268 13.1354 13.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.3436 ( 1741 PWs) bands (ev): -11.9065 -11.9065 -10.0546 -10.0546 -1.7526 -1.7526 -1.2434 -1.2434 -0.8060 -0.8060 -0.5959 -0.5959 -0.3302 -0.3302 0.4835 0.4835 0.9668 0.9668 1.8579 1.8579 2.3151 2.3151 4.7179 4.7179 6.0127 6.0127 11.6646 11.6646 11.9410 11.9410 12.7365 12.7366 13.1976 13.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2506-0.1238 ( 1751 PWs) bands (ev): -11.8650 -11.8650 -9.9778 -9.9778 -1.8762 -1.8762 -1.1827 -1.1827 -0.7452 -0.7452 -0.5018 -0.5018 -0.2850 -0.2850 0.4821 0.4821 1.1624 1.1624 1.4594 1.4594 2.1652 2.1652 4.2722 4.2722 6.1909 6.1909 11.1562 11.1562 11.7067 11.7067 12.7896 12.7896 14.5848 14.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.0000 ( 1747 PWs) bands (ev): -11.8410 -11.8410 -9.9600 -9.9600 -1.7320 -1.7320 -1.2628 -1.2628 -0.7775 -0.7775 -0.6540 -0.6540 -0.3608 -0.3608 0.7428 0.7428 0.9613 0.9613 1.9034 1.9034 1.9986 1.9986 4.2116 4.2116 5.7201 5.7201 10.4322 10.4322 11.9898 11.9898 13.4474 13.4474 15.1120 15.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.2198 ( 1753 PWs) bands (ev): -11.8600 -11.8600 -9.9883 -9.9883 -1.7107 -1.7107 -1.2727 -1.2727 -0.8054 -0.8054 -0.6481 -0.6481 -0.3404 -0.3404 0.6295 0.6295 1.0395 1.0395 1.5700 1.5700 2.4086 2.4086 4.3973 4.3973 5.7533 5.7533 10.5045 10.5045 12.2312 12.2313 13.2770 13.2770 14.3888 14.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.4396 ( 1743 PWs) bands (ev): -11.9057 -11.9057 -10.0564 -10.0564 -1.6776 -1.6776 -1.2833 -1.2833 -0.8409 -0.8409 -0.6309 -0.6309 -0.3384 -0.3384 0.3700 0.3700 1.0287 1.0287 1.9608 1.9608 2.3828 2.3828 4.9033 4.9033 5.7605 5.7605 10.8447 10.8447 12.6271 12.6271 12.7669 12.7669 13.3356 13.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528 0.6594 ( 1738 PWs) bands (ev): -11.9507 -11.9507 -10.1244 -10.1244 -1.6378 -1.6378 -1.3069 -1.3069 -0.9450 -0.9450 -0.5830 -0.5830 -0.3912 -0.3912 0.3166 0.3166 1.1862 1.1862 2.1556 2.1556 2.3610 2.3610 5.2344 5.2344 5.8099 5.8099 11.4626 11.4626 11.8481 11.8481 12.6549 12.6549 13.2777 13.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.8791 ( 1726 PWs) bands (ev): -11.9690 -11.9690 -10.1525 -10.1525 -1.5773 -1.5773 -1.3910 -1.3910 -0.9954 -0.9954 -0.5311 -0.5311 -0.4206 -0.4206 0.3574 0.3574 1.2344 1.2344 2.2536 2.2536 2.3222 2.3222 5.2706 5.2706 5.8983 5.8983 11.5032 11.5032 11.8927 11.8927 12.6268 12.6268 13.1354 13.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.6594 ( 1738 PWs) bands (ev): -11.9507 -11.9507 -10.1244 -10.1244 -1.6378 -1.6378 -1.3069 -1.3069 -0.9450 -0.9450 -0.5830 -0.5830 -0.3912 -0.3912 0.3166 0.3166 1.1862 1.1862 2.1556 2.1556 2.3610 2.3610 5.2344 5.2344 5.8099 5.8099 11.4626 11.4626 11.8481 11.8481 12.6549 12.6549 13.2777 13.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.4396 ( 1743 PWs) bands (ev): -11.9057 -11.9057 -10.0564 -10.0564 -1.6776 -1.6776 -1.2833 -1.2833 -0.8409 -0.8409 -0.6309 -0.6309 -0.3384 -0.3384 0.3700 0.3700 1.0287 1.0287 1.9608 1.9608 2.3828 2.3828 4.9033 4.9033 5.7605 5.7605 10.8447 10.8447 12.6271 12.6271 12.7669 12.7669 13.3356 13.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0528-0.2198 ( 1753 PWs) bands (ev): -11.8600 -11.8600 -9.9883 -9.9883 -1.7107 -1.7107 -1.2727 -1.2727 -0.8054 -0.8054 -0.6481 -0.6481 -0.3404 -0.3404 0.6295 0.6295 1.0395 1.0395 1.5700 1.5700 2.4086 2.4086 4.3973 4.3973 5.7533 5.7533 10.5045 10.5045 12.2312 12.2313 13.2770 13.2770 14.3888 14.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.0960 ( 1751 PWs) bands (ev): -11.8388 -11.8388 -9.9650 -9.9650 -1.5570 -1.5570 -1.3624 -1.3624 -0.8898 -0.8898 -0.7004 -0.7004 -0.4079 -0.4079 0.6047 0.6047 0.9534 0.9534 1.8081 1.8081 2.7771 2.7771 4.4430 4.4430 5.0162 5.0162 9.7976 9.7976 12.5589 12.5589 14.1448 14.1448 14.4438 14.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551 0.1238 ( 1757 PWs) bands (ev): -11.8397 -11.8397 -9.9629 -9.9629 -1.6377 -1.6377 -1.3188 -1.3188 -0.8374 -0.8374 -0.6910 -0.6910 -0.3875 -0.3875 0.6080 0.6080 1.1410 1.1410 1.6215 1.6215 2.5000 2.5000 4.4616 4.4616 5.2333 5.2333 10.0701 10.0701 12.2788 12.2788 14.0037 14.0037 14.7177 14.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551 0.3436 ( 1747 PWs) bands (ev): -11.8597 -11.8597 -9.9881 -9.9881 -1.7903 -1.7903 -1.2295 -1.2295 -0.8211 -0.8211 -0.5333 -0.5333 -0.3126 -0.3126 0.5949 0.5949 0.8540 0.8540 1.7076 1.7076 2.3403 2.3403 4.5359 4.5359 5.7515 5.7515 10.3593 10.3593 12.3773 12.3773 13.4329 13.4329 13.8041 13.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551 0.5634 ( 1751 PWs) bands (ev): -11.8873 -11.8873 -10.0261 -10.0261 -1.8397 -1.8397 -1.1904 -1.1904 -0.7462 -0.7462 -0.5469 -0.5469 -0.2781 -0.2781 0.4989 0.4989 0.7389 0.7389 1.9456 1.9456 2.2249 2.2249 4.6291 4.6291 6.0423 6.0423 10.8879 10.8879 12.6218 12.6218 12.6970 12.6970 13.3020 13.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.9751 ( 1741 PWs) bands (ev): -11.9065 -11.9065 -10.0546 -10.0546 -1.7526 -1.7526 -1.2434 -1.2434 -0.8060 -0.8060 -0.5959 -0.5959 -0.3302 -0.3302 0.4835 0.4835 0.9668 0.9668 1.8579 1.8579 2.3151 2.3151 4.7179 4.7179 6.0127 6.0127 11.6646 11.6646 11.9410 11.9410 12.7365 12.7366 13.1976 13.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.7553 ( 1743 PWs) bands (ev): -11.9057 -11.9057 -10.0564 -10.0564 -1.6776 -1.6776 -1.2833 -1.2833 -0.8409 -0.8409 -0.6309 -0.6309 -0.3384 -0.3384 0.3700 0.3700 1.0287 1.0287 1.9608 1.9608 2.3828 2.3828 4.9033 4.9033 5.7605 5.7605 10.8447 10.8447 12.6271 12.6271 12.7669 12.7669 13.3356 13.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.5355 ( 1741 PWs) bands (ev): -11.8854 -11.8854 -10.0307 -10.0307 -1.7119 -1.7119 -1.2397 -1.2397 -0.8264 -0.8264 -0.6183 -0.6183 -0.2916 -0.2916 0.2370 0.2370 0.8276 0.8276 2.2682 2.2682 2.4108 2.4108 4.9455 4.9455 5.5015 5.5015 10.0167 10.0167 12.6743 12.6743 13.3776 13.3776 13.5632 13.5632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8551-0.3157 ( 1754 PWs) bands (ev): -11.8577 -11.8577 -9.9929 -9.9929 -1.6609 -1.6609 -1.2845 -1.2845 -0.9172 -0.9172 -0.5690 -0.5690 -0.3492 -0.3492 0.4818 0.4818 0.6851 0.6851 2.0496 2.0496 2.7628 2.7628 4.5963 4.5963 5.3076 5.3076 9.6725 9.6725 12.9159 12.9159 13.4438 13.4438 14.0557 14.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.1919 ( 1752 PWs) bands (ev): -11.8655 -11.8655 -9.9797 -9.9797 -1.5713 -1.5713 -1.3142 -1.3142 -0.9769 -0.9769 -0.5947 -0.5947 -0.4011 -0.4011 0.1682 0.1682 0.8730 0.8730 2.1560 2.1560 3.3884 3.3884 4.3971 4.3971 4.9602 4.9602 9.3361 9.3361 12.8767 12.8767 13.7382 13.7382 14.5646 14.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574 0.0279 ( 1745 PWs) bands (ev): -11.8711 -11.8711 -9.9697 -9.9697 -1.5695 -1.5695 -1.3285 -1.3285 -0.8772 -0.8772 -0.7564 -0.7564 -0.3915 -0.3915 0.2608 0.2608 1.2273 1.2273 1.7472 1.7472 3.0966 3.0966 4.2947 4.2947 5.2728 5.2728 9.8044 9.8044 12.6481 12.6481 13.8855 13.8855 14.6798 14.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574 0.2477 ( 1739 PWs) bands (ev): -11.8728 -11.8728 -9.9647 -9.9647 -1.8208 -1.8208 -1.2005 -1.2005 -0.8060 -0.8060 -0.5166 -0.5166 -0.3449 -0.3449 0.2320 0.2320 1.2867 1.2867 1.5210 1.5210 2.6615 2.6615 4.1179 4.1179 5.9887 5.9887 10.2682 10.2682 12.3005 12.3005 13.3695 13.3695 14.7461 14.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574 0.4675 ( 1739 PWs) bands (ev): -11.8701 -11.8701 -9.9679 -9.9679 -1.9359 -1.9359 -1.1587 -1.1587 -0.7553 -0.7553 -0.3856 -0.3856 -0.2127 -0.2127 0.2398 0.2398 1.0303 1.0303 1.6379 1.6379 2.2604 2.2604 4.1922 4.1922 6.3334 6.3334 10.6831 10.6831 12.2070 12.2070 12.7007 12.7007 14.4363 14.4363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-1.0710 ( 1751 PWs) bands (ev): -11.8650 -11.8650 -9.9778 -9.9778 -1.8762 -1.8762 -1.1827 -1.1827 -0.7452 -0.7452 -0.5018 -0.5018 -0.2850 -0.2850 0.4821 0.4821 1.1624 1.1624 1.4594 1.4594 2.1652 2.1652 4.2722 4.2722 6.1909 6.1909 11.1562 11.1562 11.7067 11.7067 12.7896 12.7896 14.5848 14.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.8513 ( 1753 PWs) bands (ev): -11.8600 -11.8600 -9.9883 -9.9883 -1.7107 -1.7107 -1.2727 -1.2727 -0.8054 -0.8054 -0.6481 -0.6481 -0.3404 -0.3404 0.6295 0.6295 1.0395 1.0395 1.5700 1.5700 2.4086 2.4086 4.3973 4.3973 5.7533 5.7533 10.5045 10.5045 12.2312 12.2312 13.2770 13.2770 14.3888 14.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.6315 ( 1754 PWs) bands (ev): -11.8577 -11.8577 -9.9929 -9.9929 -1.6609 -1.6609 -1.2845 -1.2845 -0.9172 -0.9172 -0.5690 -0.5690 -0.3492 -0.3492 0.4818 0.4818 0.6851 0.6851 2.0496 2.0496 2.7628 2.7628 4.5963 4.5963 5.3076 5.3076 9.6725 9.6725 12.9159 12.9159 13.4438 13.4438 14.0557 14.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6574-0.4117 ( 1741 PWs) bands (ev): -11.8597 -11.8597 -9.9892 -9.9892 -1.6790 -1.6790 -1.2814 -1.2814 -0.9528 -0.9528 -0.4441 -0.4441 -0.2548 -0.2548 0.0490 0.0490 0.6625 0.6625 2.3034 2.3034 3.2083 3.2083 4.3731 4.3731 5.2318 5.2318 9.2130 9.2130 12.7764 12.7764 13.7033 13.7033 14.3779 14.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 0.3838 ( 1746 PWs) bands (ev): -11.8575 -11.8575 -9.9936 -9.9936 -1.6135 -1.6135 -1.3064 -1.3064 -0.9787 -0.9787 -0.4446 -0.4446 -0.2449 -0.2449 -0.0788 -0.0788 0.6374 0.6374 2.4817 2.4817 3.5239 3.5239 4.2703 4.2703 4.9810 4.9810 9.0109 9.0109 12.5558 12.5558 14.0571 14.0571 14.6174 14.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 0.6036 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9894 -9.9894 -1.5550 -1.5550 -1.3231 -1.3231 -0.9800 -0.9800 -0.5961 -0.5961 -0.3846 -0.3846 0.2508 0.2508 0.7471 0.7471 2.2726 2.2726 3.2019 3.2019 4.4815 4.4815 4.9904 4.9904 9.3289 9.3289 12.7448 12.7448 13.8329 13.8329 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 0.8234 ( 1740 PWs) bands (ev): -11.8656 -11.8656 -9.9790 -9.9790 -1.6551 -1.6551 -1.2841 -1.2841 -0.8454 -0.8454 -0.6854 -0.6854 -0.3714 -0.3714 0.3960 0.3960 1.0741 1.0741 1.7837 1.7837 2.7547 2.7547 4.1965 4.1965 5.6594 5.6594 10.0595 10.0595 12.4942 12.4942 13.5222 13.5222 14.5582 14.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128 1.0432 ( 1745 PWs) bands (ev): -11.8704 -11.8704 -9.9682 -9.9682 -1.8880 -1.8880 -1.1695 -1.1695 -0.7374 -0.7374 -0.4915 -0.4915 -0.2962 -0.2962 0.3309 0.3309 1.3332 1.3332 1.3852 1.3852 2.3073 2.3073 4.0859 4.0859 6.3073 6.3073 10.9275 10.9275 11.9238 11.9238 12.7134 12.7134 15.0932 15.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6128-0.4953 ( 1738 PWs) bands (ev): -11.8722 -11.8722 -9.9635 -9.9635 -1.9802 -1.9802 -1.1339 -1.1339 -0.7026 -0.7026 -0.3653 -0.3653 -0.1774 -0.1774 0.2054 0.2054 1.1548 1.1548 1.5188 1.5188 2.1019 2.1019 4.0948 4.0948 6.5703 6.5703 11.5530 11.5530 11.8457 11.8457 11.9145 11.9145 15.2985 15.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.2879 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9894 -9.9894 -1.5550 -1.5550 -1.3231 -1.3231 -0.9800 -0.9800 -0.5961 -0.5961 -0.3846 -0.3846 0.2508 0.2508 0.7471 0.7471 2.2726 2.2726 3.2019 3.2019 4.4815 4.4815 4.9904 4.9904 9.3289 9.3289 12.7448 12.7448 13.8329 13.8329 14.4642 14.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.5076 ( 1743 PWs) bands (ev): -11.8932 -11.8932 -10.0180 -10.0180 -1.5933 -1.5933 -1.2697 -1.2697 -0.8942 -0.8942 -0.6956 -0.6956 -0.2967 -0.2967 -0.0344 -0.0344 0.8945 0.8945 2.4823 2.4823 2.8315 2.8315 4.9834 4.9834 5.1543 5.1543 9.4466 9.4466 12.3668 12.3668 13.9511 13.9511 14.2859 14.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.7274 ( 1744 PWs) bands (ev): -11.9180 -11.9180 -10.0353 -10.0353 -1.5793 -1.5793 -1.3226 -1.3226 -0.9067 -0.9067 -0.6840 -0.6840 -0.3513 -0.3513 0.1087 0.1087 1.1469 1.1469 2.1051 2.1051 2.6913 2.6913 4.7590 4.7590 5.7419 5.7419 10.1358 10.1358 12.3347 12.3347 13.5128 13.5128 13.9692 13.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.9472 ( 1743 PWs) bands (ev): -11.9198 -11.9198 -10.0310 -10.0310 -1.7815 -1.7815 -1.2136 -1.2136 -0.8062 -0.8062 -0.5964 -0.5964 -0.3348 -0.3348 0.2168 0.2168 1.2437 1.2437 1.7105 1.7105 2.5988 2.5988 4.3715 4.3715 6.2830 6.2830 11.0216 11.0216 12.3539 12.3539 12.6774 12.6774 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106-0.5913 ( 1742 PWs) bands (ev): -11.8977 -11.8977 -10.0070 -10.0070 -1.9140 -1.9140 -1.1497 -1.1497 -0.6963 -0.6963 -0.5016 -0.5016 -0.2611 -0.2611 0.2790 0.2790 0.9924 0.9924 1.6963 1.6963 2.3750 2.3750 4.2412 4.2412 6.4710 6.4710 11.7472 11.7472 11.8797 11.8797 12.1582 12.1582 14.0429 14.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106-0.3715 ( 1751 PWs) bands (ev): -11.8650 -11.8650 -9.9778 -9.9778 -1.8762 -1.8762 -1.1827 -1.1827 -0.7452 -0.7452 -0.5018 -0.5018 -0.2850 -0.2850 0.4821 0.4821 1.1624 1.1624 1.4594 1.4594 2.1652 2.1652 4.2722 4.2722 6.1909 6.1909 11.1562 11.1562 11.7067 11.7067 12.7896 12.7896 14.5848 14.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106-0.1517 ( 1744 PWs) bands (ev): -11.8405 -11.8405 -9.9609 -9.9609 -1.7058 -1.7058 -1.2796 -1.2796 -0.7929 -0.7929 -0.6667 -0.6667 -0.3688 -0.3688 0.6837 0.6837 1.0376 1.0376 1.8172 1.8172 2.1201 2.1201 4.3288 4.3288 5.5502 5.5502 10.3706 10.3706 11.9729 11.9729 13.6887 13.6887 15.0910 15.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8106 0.0681 ( 1752 PWs) bands (ev): -11.8384 -11.8384 -9.9659 -9.9659 -1.5132 -1.5132 -1.3894 -1.3894 -0.9114 -0.9114 -0.6999 -0.6999 -0.4182 -0.4182 0.6609 0.6609 0.7871 0.7871 1.9883 1.9883 2.8011 2.8011 4.5130 4.5130 4.8612 4.8612 9.7199 9.7199 12.5572 12.5572 14.2753 14.2753 14.3847 14.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083 0.1919 ( 1740 PWs) bands (ev): -11.8656 -11.8656 -9.9790 -9.9790 -1.6551 -1.6551 -1.2841 -1.2841 -0.8454 -0.8454 -0.6854 -0.6854 -0.3714 -0.3714 0.3960 0.3960 1.0741 1.0741 1.7837 1.7837 2.7547 2.7547 4.1965 4.1965 5.6594 5.6594 10.0595 10.0595 12.4942 12.4942 13.5222 13.5222 14.5582 14.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083 0.4117 ( 1744 PWs) bands (ev): -11.9180 -11.9180 -10.0353 -10.0353 -1.5793 -1.5793 -1.3226 -1.3226 -0.9067 -0.9067 -0.6840 -0.6840 -0.3513 -0.3513 0.1087 0.1087 1.1469 1.1469 2.1051 2.1051 2.6913 2.6913 4.7590 4.7590 5.7419 5.7419 10.1358 10.1358 12.3347 12.3347 13.5128 13.5128 13.9692 13.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083 0.6315 ( 1730 PWs) bands (ev): -11.9665 -11.9665 -10.0969 -10.0969 -1.5318 -1.5318 -1.3791 -1.3791 -1.0005 -1.0005 -0.6346 -0.6346 -0.3893 -0.3893 0.1135 0.1135 1.3653 1.3653 2.1579 2.1579 2.5249 2.5249 5.4988 5.4988 5.5765 5.5765 10.6014 10.6014 11.7763 11.7763 13.2708 13.2708 13.7926 13.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083 0.8513 ( 1737 PWs) bands (ev): -11.9828 -11.9828 -10.1284 -10.1284 -1.6006 -1.6006 -1.3850 -1.3850 -0.9993 -0.9993 -0.5422 -0.5422 -0.4203 -0.4203 0.2272 0.2272 1.4231 1.4231 2.0625 2.0625 2.4917 2.4917 5.1518 5.1518 6.0814 6.0814 10.9922 10.9922 12.0347 12.0347 12.8701 12.8701 13.3705 13.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083-0.6872 ( 1734 PWs) bands (ev): -11.9580 -11.9580 -10.1111 -10.1111 -1.7271 -1.7271 -1.2601 -1.2601 -0.9123 -0.9123 -0.5447 -0.5447 -0.3987 -0.3987 0.3081 0.3081 1.1976 1.1976 2.0938 2.0938 2.3926 2.3926 4.8438 4.8438 6.2312 6.2312 11.4634 11.4634 12.4614 12.4614 12.6099 12.6099 12.7770 12.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083-0.4675 ( 1741 PWs) bands (ev): -11.9065 -11.9065 -10.0546 -10.0546 -1.7526 -1.7526 -1.2434 -1.2434 -0.8060 -0.8060 -0.5959 -0.5959 -0.3302 -0.3302 0.4835 0.4835 0.9668 0.9668 1.8579 1.8579 2.3151 2.3151 4.7179 4.7179 6.0127 6.0127 11.6646 11.6646 11.9410 11.9410 12.7365 12.7366 13.1976 13.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083-0.2477 ( 1752 PWs) bands (ev): -11.8577 -11.8577 -9.9922 -9.9922 -1.7290 -1.7290 -1.2733 -1.2733 -0.7869 -0.7869 -0.6412 -0.6412 -0.3239 -0.3239 0.8178 0.8178 1.0088 1.0088 1.4291 1.4291 2.2328 2.2328 4.5744 4.5744 5.6916 5.6916 10.9604 10.9604 11.7237 11.7237 13.4424 13.4425 14.2105 14.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0083-0.0279 ( 1744 PWs) bands (ev): -11.8405 -11.8405 -9.9609 -9.9609 -1.7058 -1.7058 -1.2796 -1.2796 -0.7929 -0.7929 -0.6667 -0.6667 -0.3688 -0.3688 0.6837 0.6837 1.0376 1.0376 1.8172 1.8172 2.1201 2.1201 4.3288 4.3288 5.5502 5.5502 10.3706 10.3706 11.9729 11.9729 13.6887 13.6887 15.0913 15.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061 0.0960 ( 1745 PWs) bands (ev): -11.8704 -11.8704 -9.9682 -9.9682 -1.8880 -1.8880 -1.1695 -1.1695 -0.7374 -0.7374 -0.4915 -0.4915 -0.2962 -0.2962 0.3309 0.3309 1.3332 1.3332 1.3852 1.3852 2.3073 2.3073 4.0859 4.0859 6.3073 6.3073 10.9275 10.9275 11.9238 11.9238 12.7134 12.7134 15.0932 15.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061 0.3157 ( 1743 PWs) bands (ev): -11.9198 -11.9198 -10.0310 -10.0310 -1.7815 -1.7815 -1.2136 -1.2136 -0.8062 -0.8062 -0.5964 -0.5964 -0.3348 -0.3348 0.2168 0.2168 1.2437 1.2437 1.7105 1.7105 2.5988 2.5988 4.3715 4.3715 6.2830 6.2830 11.0216 11.0216 12.3539 12.3539 12.6774 12.6775 13.8395 13.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061 0.5355 ( 1737 PWs) bands (ev): -11.9828 -11.9828 -10.1284 -10.1284 -1.6006 -1.6006 -1.3850 -1.3850 -0.9993 -0.9993 -0.5422 -0.5422 -0.4203 -0.4203 0.2272 0.2272 1.4231 1.4231 2.0625 2.0625 2.4917 2.4917 5.1518 5.1518 6.0814 6.0814 10.9922 10.9922 12.0347 12.0347 12.8701 12.8701 13.3705 13.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061 0.7553 ( 1711 PWs) bands (ev): -12.0222 -12.0222 -10.2037 -10.2037 -1.6055 -1.6055 -1.4157 -1.4157 -1.0691 -1.0691 -0.5089 -0.5089 -0.4162 -0.4162 0.3017 0.3017 1.3456 1.3456 2.2949 2.2949 2.6087 2.6087 5.7705 5.7705 5.8157 5.8157 10.4857 10.4857 11.7087 11.7087 13.0925 13.0925 13.7623 13.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061-0.7832 ( 1718 PWs) bands (ev): -12.0165 -12.0165 -10.2138 -10.2138 -1.6027 -1.6027 -1.4125 -1.4125 -1.0630 -1.0630 -0.4965 -0.4965 -0.4217 -0.4217 0.3474 0.3474 1.2509 1.2509 2.4568 2.4568 2.5009 2.5009 5.5534 5.5534 5.9786 5.9786 10.5742 10.5742 11.6628 11.6628 13.3606 13.3606 13.4635 13.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061-0.5634 ( 1726 PWs) bands (ev): -11.9690 -11.9690 -10.1525 -10.1525 -1.5773 -1.5773 -1.3910 -1.3910 -0.9954 -0.9954 -0.5311 -0.5311 -0.4206 -0.4206 0.3574 0.3574 1.2344 1.2344 2.2536 2.2536 2.3222 2.3222 5.2706 5.2706 5.8983 5.8983 11.5032 11.5032 11.8927 11.8927 12.6268 12.6268 13.1354 13.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061-0.3436 ( 1741 PWs) bands (ev): -11.9065 -11.9065 -10.0546 -10.0546 -1.7526 -1.7526 -1.2434 -1.2434 -0.8060 -0.8060 -0.5959 -0.5959 -0.3302 -0.3302 0.4835 0.4835 0.9668 0.9668 1.8579 1.8579 2.3151 2.3151 4.7179 4.7179 6.0127 6.0127 11.6646 11.6646 11.9410 11.9410 12.7366 12.7366 13.1976 13.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2061-0.1238 ( 1751 PWs) bands (ev): -11.8650 -11.8650 -9.9778 -9.9778 -1.8762 -1.8762 -1.1827 -1.1827 -0.7452 -0.7452 -0.5018 -0.5018 -0.2850 -0.2850 0.4821 0.4821 1.1624 1.1624 1.4594 1.4594 2.1652 2.1652 4.2722 4.2722 6.1909 6.1909 11.1562 11.1562 11.7067 11.7067 12.7896 12.7896 14.5848 14.5848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 0.7676 ( 1738 PWs) bands (ev): -11.8722 -11.8722 -9.9635 -9.9635 -1.9802 -1.9802 -1.1339 -1.1339 -0.7026 -0.7026 -0.3653 -0.3653 -0.1774 -0.1774 0.2054 0.2054 1.1548 1.1548 1.5188 1.5188 2.1019 2.1019 4.0948 4.0948 6.5703 6.5703 11.5530 11.5530 11.8457 11.8457 11.9145 11.9145 15.2985 15.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 0.9874 ( 1742 PWs) bands (ev): -11.8977 -11.8977 -10.0070 -10.0070 -1.9140 -1.9140 -1.1497 -1.1497 -0.6963 -0.6963 -0.5016 -0.5016 -0.2611 -0.2611 0.2790 0.2790 0.9924 0.9924 1.6963 1.6963 2.3750 2.3750 4.2412 4.2412 6.4710 6.4710 11.7472 11.7472 11.8797 11.8797 12.1582 12.1582 14.0429 14.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 1.2072 ( 1734 PWs) bands (ev): -11.9580 -11.9580 -10.1111 -10.1111 -1.7271 -1.7271 -1.2601 -1.2601 -0.9123 -0.9123 -0.5447 -0.5447 -0.3987 -0.3987 0.3081 0.3081 1.1976 1.1976 2.0938 2.0938 2.3926 2.3926 4.8438 4.8438 6.2312 6.2312 11.4634 11.4634 12.4614 12.4614 12.6099 12.6099 12.7770 12.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781 1.4270 ( 1718 PWs) bands (ev): -12.0165 -12.0165 -10.2138 -10.2138 -1.6027 -1.6027 -1.4125 -1.4125 -1.0630 -1.0630 -0.4965 -0.4965 -0.4217 -0.4217 0.3474 0.3474 1.2509 1.2509 2.4568 2.4568 2.5009 2.5009 5.5534 5.5534 5.9786 5.9786 10.5742 10.5742 11.6628 11.6628 13.3606 13.3606 13.4635 13.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1781-0.1115 ( 1682 PWs) bands (ev): -12.0401 -12.0401 -10.2560 -10.2560 -1.6848 -1.6848 -1.3821 -1.3821 -1.0484 -1.0484 -0.4918 -0.4918 -0.3871 -0.3871 0.3773 0.3773 1.1046 1.1046 2.6376 2.6376 2.6697 2.6697 5.8484 5.8484 5.8824 5.8824 10.0805 10.0805 11.3748 11.3748 13.7790 13.7790 13.8002 13.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.4444 ev ! total energy = -153.66757168 Ry Harris-Foulkes estimate = -153.66757168 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.93168034 Ry hartree contribution = 41.07360970 Ry xc contribution = -39.11449023 Ry ewald contribution = -109.69501081 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CdCN2.save init_run : 6.26s CPU 6.76s WALL ( 1 calls) electrons : 138.62s CPU 146.46s WALL ( 1 calls) Called by init_run: wfcinit : 5.79s CPU 6.07s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 115.66s CPU 123.11s WALL ( 8 calls) sum_band : 22.28s CPU 22.50s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.11s WALL ( 9 calls) newd : 0.51s CPU 0.52s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.27s WALL ( 4420 calls) cegterg : 113.62s CPU 115.49s WALL ( 2080 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.62s WALL ( 2080 calls) addusdens : 0.43s CPU 0.44s WALL ( 8 calls) Called by *egterg: h_psi : 90.86s CPU 92.31s WALL ( 7527 calls) s_psi : 1.56s CPU 1.51s WALL ( 7527 calls) g_psi : 0.07s CPU 0.08s WALL ( 5187 calls) cdiaghg : 21.53s CPU 21.95s WALL ( 7267 calls) cegterg:over : 1.68s CPU 1.74s WALL ( 5187 calls) cegterg:upda : 1.11s CPU 1.18s WALL ( 5187 calls) cegterg:last : 0.59s CPU 0.57s WALL ( 2080 calls) cdiaghg:chol : 1.18s CPU 1.21s WALL ( 7267 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 7267 calls) cdiaghg:para : 1.40s CPU 1.41s WALL ( 14534 calls) Called by h_psi: h_psi:vloc : 86.68s CPU 87.97s WALL ( 7527 calls) h_psi:vnl : 4.10s CPU 4.27s WALL ( 7527 calls) add_vuspsi : 1.91s CPU 2.02s WALL ( 7527 calls) General routines calbec : 2.87s CPU 2.94s WALL ( 9607 calls) fft : 0.22s CPU 0.21s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 90.18s CPU 91.68s WALL ( 943060 calls) interpolate : 0.07s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 25.53s CPU 26.08s WALL ( 943391 calls) PWSCF : 2m31.66s CPU 2m50.88s WALL This run was terminated on: 16:54: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=