Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 63 51 16 1202 881 163 Max 64 52 17 1204 897 165 Sum 2289 1863 609 43299 32023 5901 bravais-lattice index = 14 lattice parameter (alat) = 18.0905 a.u. unit-cell volume = 671.0716 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 18.090514 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.933047 celldm(5)= 0.933047 celldm(6)= 0.933047 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.933047 0.359755 0.000000 ) a(3) = ( 0.933047 0.173647 0.315072 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.593563 -1.531975 ) b(2) = ( 0.000000 2.779671 -1.531975 ) b(3) = ( 0.000000 0.000000 3.173880 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 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 0.3967350), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.7934700), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 1.1902051), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.5869401), wk = 0.0019531 k( 6) = ( 0.0000000 0.3474588 -0.1914968), wk = 0.0039062 k( 7) = ( 0.0000000 0.3474588 0.2052382), wk = 0.0039062 k( 8) = ( 0.0000000 0.3474588 0.6019732), wk = 0.0039062 k( 9) = ( 0.0000000 0.3474588 0.9987082), wk = 0.0039062 k( 10) = ( 0.0000000 0.3474588 -1.7784369), wk = 0.0039062 k( 11) = ( 0.0000000 0.3474588 -1.3817019), wk = 0.0039062 k( 12) = ( 0.0000000 0.3474588 -0.9849669), wk = 0.0039062 k( 13) = ( 0.0000000 0.3474588 -0.5882319), wk = 0.0039062 k( 14) = ( 0.0000000 0.6949177 -0.3829937), wk = 0.0039062 k( 15) = ( 0.0000000 0.6949177 0.0137413), wk = 0.0039062 k( 16) = ( 0.0000000 0.6949177 0.4104764), wk = 0.0039062 k( 17) = ( 0.0000000 0.6949177 0.8072114), wk = 0.0039062 k( 18) = ( 0.0000000 0.6949177 -1.9699338), wk = 0.0039062 k( 19) = ( 0.0000000 0.6949177 -1.5731987), wk = 0.0039062 k( 20) = ( 0.0000000 0.6949177 -1.1764637), wk = 0.0039062 k( 21) = ( 0.0000000 0.6949177 -0.7797287), wk = 0.0039062 k( 22) = ( 0.0000000 1.0423765 -0.5744905), wk = 0.0039062 k( 23) = ( 0.0000000 1.0423765 -0.1777555), wk = 0.0039062 k( 24) = ( 0.0000000 1.0423765 0.2189795), wk = 0.0039062 k( 25) = ( 0.0000000 1.0423765 0.6157145), wk = 0.0039062 k( 26) = ( 0.0000000 1.0423765 -2.1614306), wk = 0.0039062 k( 27) = ( 0.0000000 1.0423765 -1.7646956), wk = 0.0039062 k( 28) = ( 0.0000000 1.0423765 -1.3679606), wk = 0.0039062 k( 29) = ( 0.0000000 1.0423765 -0.9712255), wk = 0.0039062 k( 30) = ( 0.0000000 -1.3898353 0.7659874), wk = 0.0019531 k( 31) = ( 0.0000000 -1.3898353 1.1627224), wk = 0.0039062 k( 32) = ( 0.0000000 -1.3898353 1.5594574), wk = 0.0039062 k( 33) = ( 0.0000000 -1.3898353 1.9561924), wk = 0.0039062 k( 34) = ( 0.0000000 -1.3898353 -0.8209527), wk = 0.0019531 k( 35) = ( 0.1250000 -0.3241954 -0.1914968), wk = 0.0039062 k( 36) = ( 0.1250000 -0.3241954 0.2052382), wk = 0.0039062 k( 37) = ( 0.1250000 -0.3241954 0.6019732), wk = 0.0039062 k( 38) = ( 0.1250000 -0.3241954 0.9987082), wk = 0.0039062 k( 39) = ( 0.1250000 -0.3241954 -1.7784369), wk = 0.0039062 k( 40) = ( 0.1250000 -0.3241954 -1.3817019), wk = 0.0039062 k( 41) = ( 0.1250000 -0.3241954 -0.9849669), wk = 0.0039062 k( 42) = ( 0.1250000 -0.3241954 -0.5882319), wk = 0.0039062 k( 43) = ( 0.1250000 0.0232635 -0.3829937), wk = 0.0039062 k( 44) = ( 0.1250000 0.0232635 0.0137413), wk = 0.0039062 k( 45) = ( 0.1250000 0.0232635 0.4104764), wk = 0.0039062 k( 46) = ( 0.1250000 0.0232635 0.8072114), wk = 0.0039062 k( 47) = ( 0.1250000 0.0232635 -1.9699338), wk = 0.0039062 k( 48) = ( 0.1250000 0.0232635 -1.5731987), wk = 0.0039062 k( 49) = ( 0.1250000 0.0232635 -1.1764637), wk = 0.0039062 k( 50) = ( 0.1250000 0.0232635 -0.7797287), wk = 0.0039062 k( 51) = ( 0.1250000 0.3707223 -0.5744905), wk = 0.0039062 k( 52) = ( 0.1250000 0.3707223 -0.1777555), wk = 0.0039062 k( 53) = ( 0.1250000 0.3707223 0.2189795), wk = 0.0039062 k( 54) = ( 0.1250000 0.3707223 0.6157145), wk = 0.0039062 k( 55) = ( 0.1250000 0.3707223 -2.1614306), wk = 0.0039062 k( 56) = ( 0.1250000 0.3707223 -1.7646956), wk = 0.0039062 k( 57) = ( 0.1250000 0.3707223 -1.3679606), wk = 0.0039062 k( 58) = ( 0.1250000 0.3707223 -0.9712255), wk = 0.0039062 k( 59) = ( 0.1250000 0.7181811 -0.7659874), wk = 0.0039062 k( 60) = ( 0.1250000 0.7181811 -0.3692523), wk = 0.0039062 k( 61) = ( 0.1250000 0.7181811 0.0274827), wk = 0.0039062 k( 62) = ( 0.1250000 0.7181811 0.4242177), wk = 0.0039062 k( 63) = ( 0.1250000 0.7181811 -2.3529274), wk = 0.0039062 k( 64) = ( 0.1250000 0.7181811 -1.9561924), wk = 0.0039062 k( 65) = ( 0.1250000 0.7181811 -1.5594574), wk = 0.0039062 k( 66) = ( 0.1250000 0.7181811 -1.1627224), wk = 0.0039062 k( 67) = ( 0.1250000 -1.7140307 0.5744905), wk = 0.0039062 k( 68) = ( 0.1250000 -1.7140307 0.9712255), wk = 0.0039062 k( 69) = ( 0.1250000 -1.7140307 1.3679606), wk = 0.0039062 k( 70) = ( 0.1250000 -1.7140307 1.7646956), wk = 0.0039062 k( 71) = ( 0.1250000 -1.7140307 -1.0124496), wk = 0.0039062 k( 72) = ( 0.1250000 -1.7140307 -0.6157145), wk = 0.0039062 k( 73) = ( 0.1250000 -1.7140307 -0.2189795), wk = 0.0039062 k( 74) = ( 0.1250000 -1.7140307 0.1777555), wk = 0.0039062 k( 75) = ( 0.1250000 -1.3665718 0.3829937), wk = 0.0039062 k( 76) = ( 0.1250000 -1.3665718 0.7797287), wk = 0.0039062 k( 77) = ( 0.1250000 -1.3665718 1.1764637), wk = 0.0039062 k( 78) = ( 0.1250000 -1.3665718 1.5731987), wk = 0.0039062 k( 79) = ( 0.1250000 -1.3665718 -1.2039464), wk = 0.0039062 k( 80) = ( 0.1250000 -1.3665718 -0.8072114), wk = 0.0039062 k( 81) = ( 0.1250000 -1.3665718 -0.4104764), wk = 0.0039062 k( 82) = ( 0.1250000 -1.3665718 -0.0137413), wk = 0.0039062 k( 83) = ( 0.1250000 -1.0191130 0.1914968), wk = 0.0039062 k( 84) = ( 0.1250000 -1.0191130 0.5882319), wk = 0.0039062 k( 85) = ( 0.1250000 -1.0191130 0.9849669), wk = 0.0039062 k( 86) = ( 0.1250000 -1.0191130 1.3817019), wk = 0.0039062 k( 87) = ( 0.1250000 -1.0191130 -1.3954432), wk = 0.0039062 k( 88) = ( 0.1250000 -1.0191130 -0.9987082), wk = 0.0039062 k( 89) = ( 0.1250000 -1.0191130 -0.6019732), wk = 0.0039062 k( 90) = ( 0.1250000 -1.0191130 -0.2052382), wk = 0.0039062 k( 91) = ( 0.1250000 -0.6716542 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.6716542 0.3967350), wk = 0.0039062 k( 93) = ( 0.1250000 -0.6716542 0.7934700), wk = 0.0039062 k( 94) = ( 0.1250000 -0.6716542 1.1902051), wk = 0.0039062 k( 95) = ( 0.1250000 -0.6716542 -1.5869401), wk = 0.0039062 k( 96) = ( 0.1250000 -0.6716542 -1.1902051), wk = 0.0039062 k( 97) = ( 0.1250000 -0.6716542 -0.7934700), wk = 0.0039062 k( 98) = ( 0.1250000 -0.6716542 -0.3967350), wk = 0.0039062 k( 99) = ( 0.2500000 -0.6483907 -0.3829937), wk = 0.0039062 k( 100) = ( 0.2500000 -0.6483907 0.0137413), wk = 0.0039062 k( 101) = ( 0.2500000 -0.6483907 0.4104764), wk = 0.0039062 k( 102) = ( 0.2500000 -0.6483907 0.8072114), wk = 0.0039062 k( 103) = ( 0.2500000 -0.6483907 -1.9699338), wk = 0.0039062 k( 104) = ( 0.2500000 -0.6483907 -1.5731987), wk = 0.0039062 k( 105) = ( 0.2500000 -0.6483907 -1.1764637), wk = 0.0039062 k( 106) = ( 0.2500000 -0.6483907 -0.7797287), wk = 0.0039062 k( 107) = ( 0.2500000 -0.3009319 -0.5744905), wk = 0.0039062 k( 108) = ( 0.2500000 -0.3009319 -0.1777555), wk = 0.0039062 k( 109) = ( 0.2500000 -0.3009319 0.2189795), wk = 0.0039062 k( 110) = ( 0.2500000 -0.3009319 0.6157145), wk = 0.0039062 k( 111) = ( 0.2500000 -0.3009319 -2.1614306), wk = 0.0039062 k( 112) = ( 0.2500000 -0.3009319 -1.7646956), wk = 0.0039062 k( 113) = ( 0.2500000 -0.3009319 -1.3679606), wk = 0.0039062 k( 114) = ( 0.2500000 -0.3009319 -0.9712255), wk = 0.0039062 k( 115) = ( 0.2500000 0.0465269 -0.7659874), wk = 0.0039062 k( 116) = ( 0.2500000 0.0465269 -0.3692523), wk = 0.0039062 k( 117) = ( 0.2500000 0.0465269 0.0274827), wk = 0.0039062 k( 118) = ( 0.2500000 0.0465269 0.4242177), wk = 0.0039062 k( 119) = ( 0.2500000 0.0465269 -2.3529274), wk = 0.0039062 k( 120) = ( 0.2500000 0.0465269 -1.9561924), wk = 0.0039062 k( 121) = ( 0.2500000 0.0465269 -1.5594574), wk = 0.0039062 k( 122) = ( 0.2500000 0.0465269 -1.1627224), wk = 0.0039062 k( 123) = ( 0.2500000 0.3939857 -0.9574842), wk = 0.0039062 k( 124) = ( 0.2500000 0.3939857 -0.5607492), wk = 0.0039062 k( 125) = ( 0.2500000 0.3939857 -0.1640142), wk = 0.0039062 k( 126) = ( 0.2500000 0.3939857 0.2327209), wk = 0.0039062 k( 127) = ( 0.2500000 0.3939857 -2.5444243), wk = 0.0039062 k( 128) = ( 0.2500000 0.3939857 -2.1476893), wk = 0.0039062 k( 129) = ( 0.2500000 0.3939857 -1.7509542), wk = 0.0039062 k( 130) = ( 0.2500000 0.3939857 -1.3542192), wk = 0.0039062 k( 131) = ( 0.2500000 -2.0382260 0.3829937), wk = 0.0039062 k( 132) = ( 0.2500000 -2.0382260 0.7797287), wk = 0.0039062 k( 133) = ( 0.2500000 -2.0382260 1.1764637), wk = 0.0039062 k( 134) = ( 0.2500000 -2.0382260 1.5731987), wk = 0.0039062 k( 135) = ( 0.2500000 -2.0382260 -1.2039464), wk = 0.0039062 k( 136) = ( 0.2500000 -2.0382260 -0.8072114), wk = 0.0039062 k( 137) = ( 0.2500000 -2.0382260 -0.4104764), wk = 0.0039062 k( 138) = ( 0.2500000 -2.0382260 -0.0137413), wk = 0.0039062 k( 139) = ( 0.2500000 -1.6907672 0.1914968), wk = 0.0039062 k( 140) = ( 0.2500000 -1.6907672 0.5882319), wk = 0.0039062 k( 141) = ( 0.2500000 -1.6907672 0.9849669), wk = 0.0039062 k( 142) = ( 0.2500000 -1.6907672 1.3817019), wk = 0.0039062 k( 143) = ( 0.2500000 -1.6907672 -1.3954432), wk = 0.0039062 k( 144) = ( 0.2500000 -1.6907672 -0.9987082), wk = 0.0039062 k( 145) = ( 0.2500000 -1.6907672 -0.6019732), wk = 0.0039062 k( 146) = ( 0.2500000 -1.6907672 -0.2052382), wk = 0.0039062 k( 147) = ( 0.2500000 -1.3433084 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -1.3433084 0.3967350), wk = 0.0039062 k( 149) = ( 0.2500000 -1.3433084 0.7934700), wk = 0.0039062 k( 150) = ( 0.2500000 -1.3433084 1.1902051), wk = 0.0039062 k( 151) = ( 0.2500000 -1.3433084 -1.5869401), wk = 0.0039062 k( 152) = ( 0.2500000 -1.3433084 -1.1902051), wk = 0.0039062 k( 153) = ( 0.2500000 -1.3433084 -0.7934700), wk = 0.0039062 k( 154) = ( 0.2500000 -1.3433084 -0.3967350), wk = 0.0039062 k( 155) = ( 0.2500000 -0.9958496 -0.1914968), wk = 0.0039062 k( 156) = ( 0.2500000 -0.9958496 0.2052382), wk = 0.0039062 k( 157) = ( 0.2500000 -0.9958496 0.6019732), wk = 0.0039062 k( 158) = ( 0.2500000 -0.9958496 0.9987082), wk = 0.0039062 k( 159) = ( 0.2500000 -0.9958496 -1.7784369), wk = 0.0039062 k( 160) = ( 0.2500000 -0.9958496 -1.3817019), wk = 0.0039062 k( 161) = ( 0.2500000 -0.9958496 -0.9849669), wk = 0.0039062 k( 162) = ( 0.2500000 -0.9958496 -0.5882319), wk = 0.0039062 k( 163) = ( 0.3750000 -0.9725861 -0.5744905), wk = 0.0039062 k( 164) = ( 0.3750000 -0.9725861 -0.1777555), wk = 0.0039062 k( 165) = ( 0.3750000 -0.9725861 0.2189795), wk = 0.0039062 k( 166) = ( 0.3750000 -0.9725861 0.6157145), wk = 0.0039062 k( 167) = ( 0.3750000 -0.9725861 -2.1614306), wk = 0.0039062 k( 168) = ( 0.3750000 -0.9725861 -1.7646956), wk = 0.0039062 k( 169) = ( 0.3750000 -0.9725861 -1.3679606), wk = 0.0039062 k( 170) = ( 0.3750000 -0.9725861 -0.9712255), wk = 0.0039062 k( 171) = ( 0.3750000 -0.6251273 -0.7659874), wk = 0.0039062 k( 172) = ( 0.3750000 -0.6251273 -0.3692523), wk = 0.0039062 k( 173) = ( 0.3750000 -0.6251273 0.0274827), wk = 0.0039062 k( 174) = ( 0.3750000 -0.6251273 0.4242177), wk = 0.0039062 k( 175) = ( 0.3750000 -0.6251273 -2.3529274), wk = 0.0039062 k( 176) = ( 0.3750000 -0.6251273 -1.9561924), wk = 0.0039062 k( 177) = ( 0.3750000 -0.6251273 -1.5594574), wk = 0.0039062 k( 178) = ( 0.3750000 -0.6251273 -1.1627224), wk = 0.0039062 k( 179) = ( 0.3750000 -0.2776684 -0.9574842), wk = 0.0039062 k( 180) = ( 0.3750000 -0.2776684 -0.5607492), wk = 0.0039062 k( 181) = ( 0.3750000 -0.2776684 -0.1640142), wk = 0.0039062 k( 182) = ( 0.3750000 -0.2776684 0.2327209), wk = 0.0039062 k( 183) = ( 0.3750000 -0.2776684 -2.5444243), wk = 0.0039062 k( 184) = ( 0.3750000 -0.2776684 -2.1476893), wk = 0.0039062 k( 185) = ( 0.3750000 -0.2776684 -1.7509542), wk = 0.0039062 k( 186) = ( 0.3750000 -0.2776684 -1.3542192), wk = 0.0039062 k( 187) = ( 0.3750000 0.0697904 -1.1489810), wk = 0.0039062 k( 188) = ( 0.3750000 0.0697904 -0.7522460), wk = 0.0039062 k( 189) = ( 0.3750000 0.0697904 -0.3555110), wk = 0.0039062 k( 190) = ( 0.3750000 0.0697904 0.0412240), wk = 0.0039062 k( 191) = ( 0.3750000 0.0697904 -2.7359211), wk = 0.0039062 k( 192) = ( 0.3750000 0.0697904 -2.3391861), wk = 0.0039062 k( 193) = ( 0.3750000 0.0697904 -1.9424511), wk = 0.0039062 k( 194) = ( 0.3750000 0.0697904 -1.5457161), wk = 0.0039062 k( 195) = ( 0.3750000 -2.3624214 0.1914968), wk = 0.0039062 k( 196) = ( 0.3750000 -2.3624214 0.5882319), wk = 0.0039062 k( 197) = ( 0.3750000 -2.3624214 0.9849669), wk = 0.0039062 k( 198) = ( 0.3750000 -2.3624214 1.3817019), wk = 0.0039062 k( 199) = ( 0.3750000 -2.3624214 -1.3954432), wk = 0.0039062 k( 200) = ( 0.3750000 -2.3624214 -0.9987082), wk = 0.0039062 k( 201) = ( 0.3750000 -2.3624214 -0.6019732), wk = 0.0039062 k( 202) = ( 0.3750000 -2.3624214 -0.2052382), wk = 0.0039062 k( 203) = ( 0.3750000 -2.0149626 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -2.0149626 0.3967350), wk = 0.0039062 k( 205) = ( 0.3750000 -2.0149626 0.7934700), wk = 0.0039062 k( 206) = ( 0.3750000 -2.0149626 1.1902051), wk = 0.0039062 k( 207) = ( 0.3750000 -2.0149626 -1.5869401), wk = 0.0039062 k( 208) = ( 0.3750000 -2.0149626 -1.1902051), wk = 0.0039062 k( 209) = ( 0.3750000 -2.0149626 -0.7934700), wk = 0.0039062 k( 210) = ( 0.3750000 -2.0149626 -0.3967350), wk = 0.0039062 k( 211) = ( 0.3750000 -1.6675038 -0.1914968), wk = 0.0039062 k( 212) = ( 0.3750000 -1.6675038 0.2052382), wk = 0.0039062 k( 213) = ( 0.3750000 -1.6675038 0.6019732), wk = 0.0039062 k( 214) = ( 0.3750000 -1.6675038 0.9987082), wk = 0.0039062 k( 215) = ( 0.3750000 -1.6675038 -1.7784369), wk = 0.0039062 k( 216) = ( 0.3750000 -1.6675038 -1.3817019), wk = 0.0039062 k( 217) = ( 0.3750000 -1.6675038 -0.9849669), wk = 0.0039062 k( 218) = ( 0.3750000 -1.6675038 -0.5882319), wk = 0.0039062 k( 219) = ( 0.3750000 -1.3200449 -0.3829937), wk = 0.0039062 k( 220) = ( 0.3750000 -1.3200449 0.0137413), wk = 0.0039062 k( 221) = ( 0.3750000 -1.3200449 0.4104764), wk = 0.0039062 k( 222) = ( 0.3750000 -1.3200449 0.8072114), wk = 0.0039062 k( 223) = ( 0.3750000 -1.3200449 -1.9699338), wk = 0.0039062 k( 224) = ( 0.3750000 -1.3200449 -1.5731987), wk = 0.0039062 k( 225) = ( 0.3750000 -1.3200449 -1.1764637), wk = 0.0039062 k( 226) = ( 0.3750000 -1.3200449 -0.7797287), wk = 0.0039062 k( 227) = ( -0.5000000 1.2967815 0.7659874), wk = 0.0019531 k( 228) = ( -0.5000000 1.2967815 1.1627224), wk = 0.0039062 k( 229) = ( -0.5000000 1.2967815 1.5594574), wk = 0.0039062 k( 230) = ( -0.5000000 1.2967815 1.9561924), wk = 0.0039062 k( 231) = ( -0.5000000 1.2967815 -0.8209527), wk = 0.0019531 k( 232) = ( -0.5000000 1.6442403 0.5744905), wk = 0.0039062 k( 233) = ( -0.5000000 1.6442403 0.9712255), wk = 0.0039062 k( 234) = ( -0.5000000 1.6442403 1.3679606), wk = 0.0039062 k( 235) = ( -0.5000000 1.6442403 1.7646956), wk = 0.0039062 k( 236) = ( -0.5000000 1.6442403 -1.0124496), wk = 0.0039062 k( 237) = ( -0.5000000 1.6442403 -0.6157145), wk = 0.0039062 k( 238) = ( -0.5000000 1.6442403 -0.2189795), wk = 0.0039062 k( 239) = ( -0.5000000 1.6442403 0.1777555), wk = 0.0039062 k( 240) = ( -0.5000000 1.9916991 0.3829937), wk = 0.0039062 k( 241) = ( -0.5000000 1.9916991 0.7797287), wk = 0.0039062 k( 242) = ( -0.5000000 1.9916991 1.1764637), wk = 0.0039062 k( 243) = ( -0.5000000 1.9916991 1.5731987), wk = 0.0039062 k( 244) = ( -0.5000000 1.9916991 -1.2039464), wk = 0.0039062 k( 245) = ( -0.5000000 1.9916991 -0.8072114), wk = 0.0039062 k( 246) = ( -0.5000000 1.9916991 -0.4104764), wk = 0.0039062 k( 247) = ( -0.5000000 1.9916991 -0.0137413), wk = 0.0039062 k( 248) = ( -0.5000000 2.3391579 0.1914968), wk = 0.0039062 k( 249) = ( -0.5000000 2.3391579 0.5882319), wk = 0.0039062 k( 250) = ( -0.5000000 2.3391579 0.9849669), wk = 0.0039062 k( 251) = ( -0.5000000 2.3391579 1.3817019), wk = 0.0039062 k( 252) = ( -0.5000000 2.3391579 -1.3954432), wk = 0.0039062 k( 253) = ( -0.5000000 2.3391579 -0.9987082), wk = 0.0039062 k( 254) = ( -0.5000000 2.3391579 -0.6019732), wk = 0.0039062 k( 255) = ( -0.5000000 2.3391579 -0.2052382), wk = 0.0039062 k( 256) = ( -0.5000000 -0.0930538 1.5319747), wk = 0.0019531 k( 257) = ( -0.5000000 -0.0930538 1.9287097), wk = 0.0039062 k( 258) = ( -0.5000000 -0.0930538 2.3254448), wk = 0.0039062 k( 259) = ( -0.5000000 -0.0930538 2.7221798), wk = 0.0039062 k( 260) = ( -0.5000000 -0.0930538 -0.0549654), 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 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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: 43299 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 32023 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 246, 30) NL pseudopotentials 0.11 Mb ( 123, 60) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.01 Mb ( 1204) G-vector shells 0.01 Mb ( 1007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 246, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.05 Mb ( 60, 2, 30) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 21.99562, renormalised to 22.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 29.4 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 80.7 secs total energy = -79.23278323 Ry Harris-Foulkes estimate = -79.62617189 Ry estimated scf accuracy < 0.48187518 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 5.0 total cpu time spent up to now is 161.0 secs total energy = -78.42646424 Ry Harris-Foulkes estimate = -80.18880648 Ry estimated scf accuracy < 7.03271003 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 5.0 total cpu time spent up to now is 234.1 secs total energy = -79.53319355 Ry Harris-Foulkes estimate = -79.54972706 Ry estimated scf accuracy < 0.07481148 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 284.2 secs total energy = -79.53794670 Ry Harris-Foulkes estimate = -79.54230683 Ry estimated scf accuracy < 0.01833946 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-05, avg # of iterations = 5.2 total cpu time spent up to now is 337.5 secs total energy = -79.53941277 Ry Harris-Foulkes estimate = -79.53989114 Ry estimated scf accuracy < 0.00225642 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.03E-05, avg # of iterations = 6.7 total cpu time spent up to now is 408.6 secs total energy = -79.53995062 Ry Harris-Foulkes estimate = -79.54000220 Ry estimated scf accuracy < 0.00016203 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.36E-07, avg # of iterations = 4.3 total cpu time spent up to now is 467.4 secs total energy = -79.53998357 Ry Harris-Foulkes estimate = -79.53999598 Ry estimated scf accuracy < 0.00004796 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.18E-07, avg # of iterations = 2.0 total cpu time spent up to now is 511.8 secs total energy = -79.53998336 Ry Harris-Foulkes estimate = -79.53998729 Ry estimated scf accuracy < 0.00001160 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.27E-08, avg # of iterations = 3.6 total cpu time spent up to now is 569.6 secs total energy = -79.53998685 Ry Harris-Foulkes estimate = -79.53998708 Ry estimated scf accuracy < 0.00000072 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 2.9 total cpu time spent up to now is 622.3 secs total energy = -79.53998688 Ry Harris-Foulkes estimate = -79.53998699 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.92E-10, avg # of iterations = 3.1 total cpu time spent up to now is 680.3 secs total energy = -79.53998693 Ry Harris-Foulkes estimate = -79.53998694 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-11, avg # of iterations = 4.4 total cpu time spent up to now is 739.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4023 PWs) bands (ev): -9.8722 -9.8722 -9.6781 -9.6781 0.7650 0.7650 2.0469 2.0469 3.8116 3.8116 3.9900 3.9900 4.1441 4.1441 4.3272 4.3272 5.1718 5.1718 6.3834 6.3834 8.0360 8.0360 8.0785 8.0785 8.3992 8.3992 8.7042 8.7042 8.7376 8.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3967 ( 4024 PWs) bands (ev): -9.7752 -9.7752 -9.5942 -9.5942 0.9604 0.9604 2.1448 2.1448 3.2988 3.2988 3.3627 3.3627 3.9020 3.9020 4.0798 4.0798 5.4597 5.4597 6.3205 6.3205 7.6665 7.6665 8.1367 8.1367 8.4971 8.4971 8.8623 8.8624 8.9123 8.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7935 ( 4022 PWs) bands (ev): -9.5258 -9.5258 -9.3820 -9.3820 1.3974 1.3974 1.9824 1.9824 2.1917 2.1917 2.4206 2.4206 3.6041 3.6041 3.7782 3.7782 5.7663 5.7663 6.2465 6.2465 7.0951 7.0951 8.2329 8.2329 8.4805 8.4805 9.2303 9.2303 9.4571 9.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1902 ( 4013 PWs) bands (ev): -9.2474 -9.2474 -9.1563 -9.1563 0.9627 0.9627 1.0943 1.0943 2.0086 2.0086 2.4768 2.4768 3.3718 3.3718 3.4829 3.4829 5.8361 5.8361 6.3101 6.3101 6.8710 6.8710 7.9470 7.9470 8.8061 8.8061 9.8959 9.8959 10.3310 10.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.5869 ( 3986 PWs) bands (ev): -9.1175 -9.1175 -9.0622 -9.0622 0.5991 0.5991 0.7079 0.7079 2.1875 2.1875 2.4771 2.4771 3.2905 3.2905 3.3587 3.3587 5.7602 5.7602 6.5589 6.5589 6.7187 6.7187 7.8551 7.8551 8.9049 8.9049 10.6941 10.6942 10.9843 10.9850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3800 0.3800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3475-0.1915 ( 4024 PWs) bands (ev): -9.7752 -9.7752 -9.5942 -9.5942 0.9604 0.9604 2.1448 2.1448 3.2988 3.2988 3.3627 3.3627 3.9020 3.9020 4.0798 4.0798 5.4597 5.4597 6.3205 6.3205 7.6665 7.6665 8.1367 8.1367 8.4971 8.4971 8.8623 8.8623 8.9123 8.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475 0.2052 ( 4037 PWs) bands (ev): -9.7749 -9.7749 -9.5946 -9.5946 0.9666 0.9666 2.1284 2.1284 3.3168 3.3168 3.3546 3.3546 3.8997 3.8997 4.0819 4.0819 5.4684 5.4684 6.3190 6.3190 7.6710 7.6710 8.1389 8.1389 8.4782 8.4782 8.8482 8.8482 8.9106 8.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475 0.6020 ( 4028 PWs) bands (ev): -9.6015 -9.6015 -9.4457 -9.4457 1.2867 1.2867 2.1897 2.1897 2.5317 2.5317 2.6030 2.6030 3.5833 3.5833 3.7245 3.7245 5.7321 5.7321 6.2856 6.2856 7.2139 7.2139 8.3885 8.3885 8.5508 8.5508 8.8761 8.8761 9.0045 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475 0.9987 ( 4022 PWs) bands (ev): -9.3347 -9.3347 -9.2233 -9.2233 1.3419 1.3419 1.5271 1.5271 1.9522 1.9522 2.4703 2.4703 3.1229 3.1229 3.2854 3.2854 5.9534 5.9534 6.3442 6.3442 6.8339 6.8339 8.4416 8.4416 8.7391 8.7391 9.1061 9.1061 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475-1.7784 ( 3985 PWs) bands (ev): -9.1219 -9.1219 -9.0614 -9.0614 0.8006 0.8006 0.9219 0.9219 2.1599 2.1599 2.4689 2.4689 2.8808 2.8808 3.0352 3.0352 5.9185 5.9185 6.5469 6.5469 6.7814 6.7814 8.2236 8.2236 8.8757 8.8757 9.8841 9.8841 10.3160 10.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475-1.3817 ( 3989 PWs) bands (ev): -9.1224 -9.1224 -9.0610 -9.0610 0.8117 0.8117 0.9109 0.9109 2.1555 2.1555 2.4801 2.4801 2.8744 2.8744 3.0314 3.0314 5.9086 5.9086 6.5643 6.5643 6.7937 6.7937 8.2320 8.2320 8.8486 8.8486 9.8264 9.8264 10.3561 10.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475-0.9850 ( 4019 PWs) bands (ev): -9.3354 -9.3354 -9.2225 -9.2225 1.3436 1.3436 1.5377 1.5377 1.9244 1.9244 2.4936 2.4936 3.1141 3.1141 3.2829 3.2829 5.9463 5.9463 6.3512 6.3512 6.8518 6.8518 8.4508 8.4508 8.7268 8.7268 9.0815 9.0815 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3475-0.5882 ( 4025 PWs) bands (ev): -9.6022 -9.6022 -9.4450 -9.4450 1.2739 1.2739 2.2299 2.2299 2.5243 2.5243 2.5887 2.5887 3.5745 3.5745 3.7297 3.7297 5.7162 5.7162 6.2896 6.2896 7.2166 7.2166 8.4220 8.4220 8.5209 8.5209 8.8976 8.8976 8.9825 8.9825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949-0.3830 ( 4022 PWs) bands (ev): -9.5258 -9.5258 -9.3820 -9.3820 1.3974 1.3974 1.9824 1.9824 2.1917 2.1917 2.4206 2.4206 3.6041 3.6041 3.7782 3.7782 5.7663 5.7663 6.2465 6.2465 7.0951 7.0951 8.2329 8.2329 8.4805 8.4805 9.2303 9.2303 9.4570 9.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949 0.0137 ( 4028 PWs) bands (ev): -9.6015 -9.6015 -9.4457 -9.4457 1.2867 1.2867 2.1897 2.1897 2.5317 2.5317 2.6030 2.6030 3.5833 3.5833 3.7245 3.7245 5.7321 5.7321 6.2856 6.2856 7.2139 7.2139 8.3885 8.3885 8.5508 8.5508 8.8761 8.8761 9.0045 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949 0.4105 ( 4011 PWs) bands (ev): -9.5272 -9.5272 -9.3805 -9.3805 1.3749 1.3749 1.9930 1.9930 2.1731 2.1731 2.4633 2.4633 3.5865 3.5865 3.7982 3.7982 5.7367 5.7367 6.2775 6.2775 7.1260 7.1260 8.1913 8.1913 8.4797 8.4797 9.1120 9.1121 9.4541 9.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949 0.8072 ( 4013 PWs) bands (ev): -9.3368 -9.3368 -9.2210 -9.2210 1.3530 1.3530 1.4999 1.4999 1.9430 1.9430 2.5038 2.5038 3.1465 3.1465 3.2624 3.2624 5.8965 5.8965 6.3827 6.3827 6.8767 6.8767 8.4154 8.4154 8.7273 8.7273 9.1043 9.1043 9.4437 9.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949-1.9699 ( 3997 PWs) bands (ev): -9.1270 -9.1270 -9.0601 -9.0601 1.1111 1.1111 1.2245 1.2245 2.0566 2.0566 2.3355 2.3355 2.5513 2.5513 2.6702 2.6702 6.0934 6.0934 6.6312 6.6312 6.7349 6.7349 8.7136 8.7136 9.0651 9.0651 9.1829 9.1829 9.5401 9.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949-1.5732 ( 3984 PWs) bands (ev): -9.0271 -9.0271 -8.9994 -8.9994 1.0686 1.0686 1.1687 1.1687 1.8910 1.8910 1.9884 1.9884 2.5020 2.5020 2.6198 2.6198 6.1057 6.1057 6.7552 6.7552 6.8234 6.8234 8.7189 8.7189 8.9765 8.9765 9.7336 9.7336 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949-1.1765 ( 3987 PWs) bands (ev): -9.1272 -9.1272 -9.0599 -9.0599 1.0968 1.0968 1.2357 1.2357 2.0636 2.0636 2.3783 2.3783 2.4917 2.4917 2.6798 2.6798 6.1077 6.1077 6.6343 6.6343 6.7320 6.7320 8.8659 8.8659 8.9164 8.9164 9.2229 9.2229 9.3905 9.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6949-0.7797 ( 4019 PWs) bands (ev): -9.3354 -9.3354 -9.2225 -9.2225 1.3436 1.3436 1.5377 1.5377 1.9244 1.9244 2.4936 2.4936 3.1141 3.1141 3.2829 3.2829 5.9463 5.9463 6.3512 6.3512 6.8518 6.8518 8.4508 8.4508 8.7268 8.7268 9.0815 9.0815 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0424-0.5745 ( 4013 PWs) bands (ev): -9.2474 -9.2474 -9.1563 -9.1563 0.9627 0.9627 1.0943 1.0943 2.0086 2.0086 2.4768 2.4768 3.3718 3.3718 3.4829 3.4829 5.8361 5.8361 6.3101 6.3101 6.8710 6.8710 7.9470 7.9470 8.8061 8.8061 9.8959 9.8959 10.3309 10.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0424-0.1778 ( 4022 PWs) bands (ev): -9.3347 -9.3347 -9.2233 -9.2233 1.3419 1.3419 1.5271 1.5271 1.9522 1.9522 2.4703 2.4703 3.1229 3.1229 3.2854 3.2854 5.9534 5.9534 6.3442 6.3442 6.8339 6.8339 8.4416 8.4416 8.7391 8.7391 9.1061 9.1061 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0424 0.2190 ( 4013 PWs) bands (ev): -9.3368 -9.3368 -9.2210 -9.2210 1.3530 1.3530 1.4999 1.4999 1.9430 1.9430 2.5038 2.5038 3.1465 3.1465 3.2624 3.2624 5.8965 5.8965 6.3827 6.3827 6.8767 6.8767 8.4154 8.4154 8.7273 8.7273 9.1043 9.1043 9.4437 9.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0424 0.6157 ( 4011 PWs) bands (ev): -9.2515 -9.2515 -9.1520 -9.1520 1.0002 1.0002 1.0566 1.0566 1.9730 1.9730 2.5197 2.5197 3.3152 3.3152 3.5465 3.5465 5.7206 5.7206 6.4084 6.4084 6.9335 6.9335 7.9609 7.9609 8.7511 8.7511 9.7284 9.7284 10.3342 10.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.0424-2.1614 ( 4002 PWs) bands (ev): -9.1242 -9.1242 -9.0592 -9.0592 0.8223 0.8223 0.9108 0.9108 2.1477 2.1477 2.4955 2.4955 2.8554 2.8554 3.0188 3.0188 5.8244 5.8244 6.6274 6.6274 6.8733 6.8733 8.2710 8.2710 8.6818 8.6818 9.9911 9.9911 10.3896 10.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0424-1.7647 ( 3986 PWs) bands (ev): -9.0256 -9.0256 -9.0010 -9.0010 1.0482 1.0482 1.1906 1.1906 1.9367 1.9367 1.9920 1.9920 2.4920 2.4920 2.5631 2.5631 6.0867 6.0867 6.7610 6.7610 6.8694 6.8694 8.6084 8.6084 8.9732 8.9732 9.8125 9.8125 10.3543 10.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0424-1.3680 ( 3984 PWs) bands (ev): -9.0271 -9.0271 -8.9994 -8.9994 1.0686 1.0686 1.1687 1.1687 1.8910 1.8910 1.9884 1.9884 2.5020 2.5020 2.6198 2.6198 6.1057 6.1057 6.7552 6.7552 6.8234 6.8234 8.7189 8.7189 8.9765 8.9765 9.7336 9.7336 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0424-0.9712 ( 3989 PWs) bands (ev): -9.1224 -9.1224 -9.0610 -9.0610 0.8117 0.8117 0.9109 0.9109 2.1555 2.1555 2.4801 2.4801 2.8744 2.8744 3.0314 3.0314 5.9086 5.9086 6.5643 6.5643 6.7937 6.7937 8.2320 8.2320 8.8486 8.8486 9.8264 9.8264 10.3560 10.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3898 0.7660 ( 3986 PWs) bands (ev): -9.1175 -9.1175 -9.0622 -9.0622 0.5991 0.5991 0.7079 0.7079 2.1875 2.1875 2.4771 2.4771 3.2905 3.2905 3.3587 3.3587 5.7602 5.7602 6.5589 6.5589 6.7187 6.7187 7.8551 7.8551 8.9049 8.9049 10.6942 10.6943 10.9844 10.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3800 0.3800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3898 1.1627 ( 3985 PWs) bands (ev): -9.1219 -9.1219 -9.0614 -9.0614 0.8006 0.8006 0.9219 0.9219 2.1599 2.1599 2.4689 2.4689 2.8808 2.8808 3.0352 3.0352 5.9185 5.9185 6.5469 6.5469 6.7814 6.7814 8.2236 8.2236 8.8757 8.8757 9.8841 9.8841 10.3160 10.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3898 1.5595 ( 3997 PWs) bands (ev): -9.1270 -9.1270 -9.0601 -9.0601 1.1111 1.1111 1.2245 1.2245 2.0566 2.0566 2.3355 2.3355 2.5513 2.5513 2.6702 2.6702 6.0934 6.0934 6.6312 6.6312 6.7349 6.7349 8.7136 8.7136 9.0651 9.0651 9.1829 9.1829 9.5401 9.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3898 1.9562 ( 4002 PWs) bands (ev): -9.1242 -9.1242 -9.0592 -9.0592 0.8223 0.8223 0.9108 0.9108 2.1477 2.1477 2.4955 2.4955 2.8554 2.8554 3.0188 3.0188 5.8244 5.8244 6.6274 6.6274 6.8733 6.8733 8.2710 8.2710 8.6818 8.6818 9.9911 9.9911 10.3896 10.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.3898-0.8210 ( 4008 PWs) bands (ev): -9.1205 -9.1205 -9.0592 -9.0592 0.6149 0.6149 0.7153 0.7153 2.1407 2.1407 2.4849 2.4849 3.2070 3.2070 3.4498 3.4498 5.6161 5.6161 6.7317 6.7317 6.7926 6.7926 7.8607 7.8607 8.8118 8.8118 10.7462 10.7465 10.9266 10.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2889 0.2889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242-0.1915 ( 4024 PWs) bands (ev): -9.7752 -9.7752 -9.5942 -9.5942 0.9604 0.9604 2.1448 2.1448 3.2988 3.2988 3.3627 3.3627 3.9020 3.9020 4.0798 4.0798 5.4597 5.4597 6.3205 6.3205 7.6665 7.6665 8.1367 8.1367 8.4971 8.4971 8.8623 8.8623 8.9123 8.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242 0.2052 ( 4037 PWs) bands (ev): -9.7749 -9.7749 -9.5946 -9.5946 0.9666 0.9666 2.1284 2.1284 3.3168 3.3168 3.3546 3.3546 3.8997 3.8997 4.0819 4.0819 5.4684 5.4684 6.3190 6.3190 7.6710 7.6710 8.1389 8.1389 8.4782 8.4782 8.8482 8.8482 8.9106 8.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242 0.6020 ( 4028 PWs) bands (ev): -9.6015 -9.6015 -9.4457 -9.4457 1.2867 1.2867 2.1897 2.1897 2.5317 2.5317 2.6030 2.6030 3.5833 3.5833 3.7245 3.7245 5.7321 5.7321 6.2856 6.2856 7.2139 7.2139 8.3885 8.3885 8.5508 8.5508 8.8761 8.8761 9.0045 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242 0.9987 ( 4022 PWs) bands (ev): -9.3347 -9.3347 -9.2233 -9.2233 1.3419 1.3419 1.5271 1.5271 1.9522 1.9522 2.4703 2.4703 3.1229 3.1229 3.2854 3.2854 5.9534 5.9534 6.3442 6.3442 6.8339 6.8339 8.4416 8.4416 8.7391 8.7391 9.1061 9.1061 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242-1.7784 ( 3985 PWs) bands (ev): -9.1219 -9.1219 -9.0614 -9.0614 0.8006 0.8006 0.9219 0.9219 2.1599 2.1599 2.4689 2.4689 2.8808 2.8808 3.0352 3.0352 5.9185 5.9185 6.5469 6.5469 6.7814 6.7814 8.2236 8.2236 8.8757 8.8757 9.8841 9.8841 10.3160 10.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242-1.3817 ( 3989 PWs) bands (ev): -9.1224 -9.1224 -9.0610 -9.0610 0.8117 0.8117 0.9109 0.9109 2.1555 2.1555 2.4801 2.4801 2.8744 2.8744 3.0314 3.0314 5.9086 5.9086 6.5643 6.5643 6.7937 6.7937 8.2320 8.2320 8.8486 8.8486 9.8264 9.8264 10.3560 10.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242-0.9850 ( 4019 PWs) bands (ev): -9.3354 -9.3354 -9.2225 -9.2225 1.3436 1.3436 1.5377 1.5377 1.9244 1.9244 2.4936 2.4936 3.1141 3.1141 3.2829 3.2829 5.9463 5.9463 6.3512 6.3512 6.8518 6.8518 8.4508 8.4508 8.7268 8.7268 9.0815 9.0815 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3242-0.5882 ( 4025 PWs) bands (ev): -9.6022 -9.6022 -9.4450 -9.4450 1.2739 1.2739 2.2299 2.2299 2.5243 2.5243 2.5887 2.5887 3.5745 3.5745 3.7297 3.7297 5.7162 5.7162 6.2896 6.2896 7.2166 7.2166 8.4220 8.4220 8.5209 8.5209 8.8976 8.8976 8.9825 8.9825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233-0.3830 ( 4037 PWs) bands (ev): -9.7749 -9.7749 -9.5946 -9.5946 0.9666 0.9666 2.1284 2.1284 3.3168 3.3168 3.3546 3.3546 3.8997 3.8997 4.0819 4.0819 5.4684 5.4684 6.3190 6.3190 7.6710 7.6710 8.1389 8.1389 8.4782 8.4782 8.8482 8.8482 8.9106 8.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233 0.0137 ( 4027 PWs) bands (ev): -9.8703 -9.8703 -9.6801 -9.6801 0.7949 0.7949 1.9899 1.9899 3.8176 3.8176 3.9823 3.9823 4.1503 4.1503 4.3203 4.3203 5.2408 5.2408 6.3543 6.3543 8.0326 8.0326 8.0754 8.0754 8.3973 8.3973 8.7096 8.7096 8.7442 8.7443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0233 0.4105 ( 4010 PWs) bands (ev): -9.7728 -9.7728 -9.5968 -9.5968 1.0024 1.0024 2.0618 2.0618 3.2946 3.2946 3.3857 3.3857 3.9179 3.9179 4.0641 4.0641 5.5346 5.5346 6.2860 6.2860 7.6551 7.6551 8.1324 8.1324 8.5143 8.5143 8.8180 8.8180 8.9276 8.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233 0.8072 ( 4016 PWs) bands (ev): -9.5242 -9.5242 -9.3837 -9.3837 1.4208 1.4208 1.9276 1.9276 2.2379 2.2379 2.4012 2.4012 3.6319 3.6319 3.7474 3.7474 5.7971 5.7971 6.2373 6.2373 7.0764 7.0764 8.2419 8.2419 8.4853 8.4853 9.1262 9.1262 9.4891 9.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233-1.9699 ( 4015 PWs) bands (ev): -9.2470 -9.2470 -9.1566 -9.1566 0.9454 0.9454 1.1044 1.1044 2.0351 2.0351 2.4614 2.4614 3.3934 3.3934 3.4599 3.4599 5.8465 5.8465 6.2941 6.2941 6.8538 6.8538 7.9373 7.9373 8.8137 8.8137 9.9976 9.9976 10.3496 10.3496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0233-1.5732 ( 3992 PWs) bands (ev): -9.1179 -9.1179 -9.0618 -9.0618 0.6013 0.6013 0.7090 0.7090 2.1804 2.1804 2.4786 2.4786 3.2691 3.2691 3.3812 3.3812 5.7346 5.7346 6.5970 6.5970 6.7208 6.7208 7.8560 7.8560 8.8906 8.8906 10.6743 10.6743 10.9866 10.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0233-1.1765 ( 4019 PWs) bands (ev): -9.2489 -9.2489 -9.1548 -9.1548 0.9872 0.9872 1.0752 1.0752 1.9797 1.9797 2.4997 2.4997 3.3423 3.3423 3.5154 3.5154 5.7914 5.7914 6.3541 6.3541 6.9011 6.9011 7.9581 7.9581 8.7844 8.7844 9.7854 9.7854 10.3190 10.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0233-0.7797 ( 4014 PWs) bands (ev): -9.5270 -9.5270 -9.3807 -9.3807 1.3792 1.3792 2.0189 2.0189 2.1543 2.1543 2.4469 2.4469 3.5881 3.5881 3.7964 3.7964 5.7414 5.7414 6.2630 6.2630 7.1155 7.1155 8.2130 8.2130 8.4782 8.4782 9.2351 9.2351 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707-0.5745 ( 4028 PWs) bands (ev): -9.6015 -9.6015 -9.4457 -9.4457 1.2867 1.2867 2.1897 2.1897 2.5317 2.5317 2.6030 2.6030 3.5833 3.5833 3.7245 3.7245 5.7321 5.7321 6.2856 6.2856 7.2139 7.2139 8.3885 8.3885 8.5508 8.5508 8.8761 8.8761 9.0045 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707-0.1778 ( 4010 PWs) bands (ev): -9.7728 -9.7728 -9.5968 -9.5968 1.0024 1.0024 2.0618 2.0618 3.2946 3.2946 3.3857 3.3857 3.9179 3.9179 4.0641 4.0641 5.5346 5.5346 6.2860 6.2860 7.6551 7.6551 8.1324 8.1324 8.5143 8.5143 8.8180 8.8180 8.9276 8.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707 0.2190 ( 4039 PWs) bands (ev): -9.7721 -9.7721 -9.5976 -9.5976 1.0197 1.0197 2.0220 2.0220 3.3286 3.3286 3.3733 3.3733 3.9114 3.9114 4.0700 4.0700 5.5589 5.5589 6.2798 6.2798 7.6652 7.6652 8.1375 8.1375 8.4668 8.4668 8.7849 8.7849 8.9249 8.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707 0.6157 ( 4019 PWs) bands (ev): -9.5998 -9.5998 -9.4475 -9.4475 1.3205 1.3205 2.1027 2.1027 2.5390 2.5390 2.6359 2.6359 3.6055 3.6055 3.7105 3.7105 5.7728 5.7728 6.2746 6.2746 7.2076 7.2076 8.3307 8.3307 8.6023 8.6023 8.8317 8.8317 9.0470 9.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707-2.1614 ( 4016 PWs) bands (ev): -9.3345 -9.3345 -9.2234 -9.2234 1.3427 1.3427 1.5054 1.5054 1.9853 1.9853 2.4512 2.4512 3.1432 3.1432 3.2810 3.2810 5.9359 5.9359 6.3541 6.3541 6.8265 6.8265 8.4201 8.4201 8.7470 8.7470 9.1409 9.1409 9.4769 9.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707-1.7647 ( 3988 PWs) bands (ev): -9.1222 -9.1222 -9.0612 -9.0612 0.7965 0.7965 0.9292 0.9292 2.1605 2.1605 2.4657 2.4657 2.8796 2.8796 3.0345 3.0345 5.8958 5.8958 6.5638 6.5638 6.7899 6.7899 8.2269 8.2269 8.8427 8.8427 10.0044 10.0045 10.2758 10.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707-1.3680 ( 4003 PWs) bands (ev): -9.1232 -9.1232 -9.0602 -9.0602 0.8246 0.8246 0.9011 0.9011 2.1502 2.1502 2.4928 2.4928 2.8632 2.8632 3.0256 3.0256 5.8757 5.8757 6.5963 6.5963 6.8258 6.8258 8.2488 8.2488 8.7781 8.7781 9.8346 9.8346 10.3945 10.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3707-0.9712 ( 4013 PWs) bands (ev): -9.3363 -9.3363 -9.2216 -9.2216 1.3474 1.3474 1.5269 1.5269 1.9212 1.9212 2.5072 2.5072 3.1225 3.1225 3.2746 3.2746 5.9221 5.9221 6.3678 6.3678 6.8694 6.8694 8.4392 8.4392 8.7231 8.7231 9.0797 9.0797 9.4386 9.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182-0.7660 ( 4022 PWs) bands (ev): -9.3347 -9.3347 -9.2233 -9.2233 1.3419 1.3419 1.5271 1.5271 1.9522 1.9522 2.4703 2.4703 3.1229 3.1229 3.2854 3.2854 5.9534 5.9534 6.3442 6.3442 6.8339 6.8339 8.4416 8.4416 8.7391 8.7391 9.1061 9.1061 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182-0.3693 ( 4016 PWs) bands (ev): -9.5242 -9.5242 -9.3837 -9.3837 1.4208 1.4208 1.9276 1.9276 2.2379 2.2379 2.4012 2.4012 3.6319 3.6319 3.7474 3.7474 5.7971 5.7971 6.2373 6.2373 7.0764 7.0764 8.2419 8.2419 8.4853 8.4853 9.1262 9.1262 9.4891 9.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182 0.0275 ( 4019 PWs) bands (ev): -9.5998 -9.5998 -9.4475 -9.4475 1.3205 1.3205 2.1027 2.1027 2.5390 2.5390 2.6359 2.6359 3.6055 3.6055 3.7105 3.7105 5.7728 5.7728 6.2746 6.2746 7.2076 7.2076 8.3307 8.3307 8.6023 8.6023 8.8317 8.8317 9.0470 9.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182 0.4242 ( 4020 PWs) bands (ev): -9.5262 -9.5262 -9.3815 -9.3815 1.3872 1.3872 1.9365 1.9365 2.2213 2.2213 2.4594 2.4594 3.5995 3.5995 3.7833 3.7833 5.7538 5.7538 6.2833 6.2833 7.1200 7.1200 8.1813 8.1813 8.4841 8.4841 8.9962 8.9962 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182-2.3529 ( 4015 PWs) bands (ev): -9.3366 -9.3366 -9.2212 -9.2212 1.3567 1.3567 1.4758 1.4758 1.9742 1.9742 2.4857 2.4857 3.1737 3.1737 3.2515 3.2515 5.8815 5.8815 6.3896 6.3896 6.8698 6.8698 8.3956 8.3956 8.7325 8.7325 9.1434 9.1434 9.4596 9.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182-1.9562 ( 3995 PWs) bands (ev): -9.1268 -9.1268 -9.0602 -9.0602 1.1230 1.1230 1.2149 1.2149 2.0513 2.0513 2.3161 2.3161 2.5848 2.5848 2.6615 2.6615 6.0821 6.0821 6.6295 6.6295 6.7377 6.7377 8.6646 8.6646 9.1092 9.1092 9.1638 9.1638 9.6555 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182-1.5595 ( 3981 PWs) bands (ev): -9.0265 -9.0265 -9.0000 -9.0000 1.0594 1.0594 1.1785 1.1785 1.9072 1.9072 1.9926 1.9926 2.4944 2.4944 2.5998 2.5998 6.0975 6.0975 6.7577 6.7577 6.8426 6.8426 8.6703 8.6703 8.9769 8.9769 9.7633 9.7633 10.2192 10.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7182-1.1627 ( 4006 PWs) bands (ev): -9.1271 -9.1271 -9.0599 -9.0599 1.1008 1.1008 1.2326 1.2326 2.0616 2.0616 2.3622 2.3622 2.5125 2.5125 2.6772 2.6772 6.1037 6.1037 6.6333 6.6333 6.7327 6.7327 8.7906 8.7906 8.9913 8.9913 9.2078 9.2078 9.4350 9.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140 0.5745 ( 3985 PWs) bands (ev): -9.1219 -9.1219 -9.0614 -9.0614 0.8006 0.8006 0.9219 0.9219 2.1599 2.1599 2.4689 2.4689 2.8808 2.8808 3.0352 3.0352 5.9185 5.9185 6.5469 6.5469 6.7814 6.7814 8.2236 8.2236 8.8757 8.8757 9.8841 9.8841 10.3160 10.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140 0.9712 ( 4015 PWs) bands (ev): -9.2470 -9.2470 -9.1566 -9.1566 0.9454 0.9454 1.1044 1.1044 2.0351 2.0351 2.4614 2.4614 3.3934 3.3934 3.4599 3.4599 5.8465 5.8465 6.2941 6.2941 6.8538 6.8538 7.9373 7.9373 8.8137 8.8137 9.9976 9.9976 10.3496 10.3496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140 1.3680 ( 4016 PWs) bands (ev): -9.3345 -9.3345 -9.2234 -9.2234 1.3427 1.3427 1.5054 1.5054 1.9853 1.9853 2.4512 2.4512 3.1432 3.1432 3.2810 3.2810 5.9359 5.9359 6.3541 6.3541 6.8265 6.8265 8.4201 8.4201 8.7470 8.7470 9.1409 9.1409 9.4769 9.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140 1.7647 ( 4015 PWs) bands (ev): -9.3366 -9.3366 -9.2212 -9.2212 1.3567 1.3567 1.4758 1.4758 1.9742 1.9742 2.4857 2.4857 3.1737 3.1737 3.2515 3.2515 5.8815 5.8815 6.3896 6.3896 6.8698 6.8698 8.3956 8.3956 8.7325 8.7325 9.1434 9.1434 9.4596 9.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140-1.0124 ( 3998 PWs) bands (ev): -9.2512 -9.2512 -9.1523 -9.1523 0.9721 0.9721 1.0773 1.0773 1.9969 1.9969 2.5070 2.5070 3.3235 3.3235 3.5368 3.5368 5.7253 5.7253 6.4001 6.4001 6.9135 6.9135 7.9511 7.9511 8.7585 8.7585 9.8047 9.8047 10.3530 10.4626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140-0.6157 ( 3991 PWs) bands (ev): -9.1238 -9.1238 -9.0596 -9.0596 0.8101 0.8101 0.9230 0.9230 2.1517 2.1517 2.4841 2.4841 2.8631 2.8631 3.0219 3.0219 5.8303 5.8303 6.6212 6.6212 6.8530 6.8530 8.2592 8.2592 8.7095 8.7095 10.0970 10.0970 10.3134 10.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140-0.2190 ( 3985 PWs) bands (ev): -9.0259 -9.0259 -9.0007 -9.0007 1.0513 1.0513 1.1872 1.1872 1.9268 1.9268 1.9935 1.9935 2.4911 2.4911 2.5754 2.5754 6.0898 6.0898 6.7601 6.7601 6.8616 6.8616 8.6259 8.6259 8.9746 8.9746 9.7974 9.7974 10.3123 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.7140 0.1778 ( 3982 PWs) bands (ev): -9.0273 -9.0273 -8.9991 -8.9991 1.0729 1.0729 1.1641 1.1641 1.8849 1.8849 1.9861 1.9861 2.5060 2.5060 2.6272 2.6272 6.1092 6.1092 6.7541 6.7541 6.8153 6.8153 8.7410 8.7410 8.9749 8.9749 9.7229 9.7229 10.0988 10.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666 0.3830 ( 3989 PWs) bands (ev): -9.1224 -9.1224 -9.0610 -9.0610 0.8117 0.8117 0.9109 0.9109 2.1555 2.1555 2.4801 2.4801 2.8744 2.8744 3.0314 3.0314 5.9086 5.9086 6.5643 6.5643 6.7937 6.7937 8.2320 8.2320 8.8486 8.8486 9.8264 9.8264 10.3563 10.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666 0.7797 ( 3992 PWs) bands (ev): -9.1179 -9.1179 -9.0618 -9.0618 0.6013 0.6013 0.7090 0.7090 2.1804 2.1804 2.4786 2.4786 3.2691 3.2691 3.3812 3.3812 5.7346 5.7346 6.5970 6.5970 6.7208 6.7208 7.8560 7.8560 8.8906 8.8906 10.6743 10.6743 10.9867 10.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666 1.1765 ( 3988 PWs) bands (ev): -9.1222 -9.1222 -9.0612 -9.0612 0.7965 0.7965 0.9292 0.9292 2.1605 2.1605 2.4657 2.4657 2.8796 2.8796 3.0345 3.0345 5.8958 5.8958 6.5638 6.5638 6.7899 6.7899 8.2269 8.2269 8.8427 8.8427 10.0044 10.0045 10.2759 10.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666 1.5732 ( 3995 PWs) bands (ev): -9.1268 -9.1268 -9.0602 -9.0602 1.1230 1.1230 1.2149 1.2149 2.0513 2.0513 2.3161 2.3161 2.5848 2.5848 2.6615 2.6615 6.0821 6.0821 6.6295 6.6295 6.7377 6.7377 8.6646 8.6646 9.1092 9.1092 9.1638 9.1638 9.6555 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666-1.2039 ( 3991 PWs) bands (ev): -9.1238 -9.1238 -9.0596 -9.0596 0.8101 0.8101 0.9230 0.9230 2.1517 2.1517 2.4841 2.4841 2.8631 2.8631 3.0219 3.0219 5.8303 5.8303 6.6212 6.6212 6.8530 6.8530 8.2592 8.2592 8.7095 8.7095 10.0970 10.0970 10.3135 10.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666-0.8072 ( 3991 PWs) bands (ev): -9.1201 -9.1201 -9.0596 -9.0596 0.6125 0.6125 0.7142 0.7142 2.1473 2.1473 2.4841 2.4841 3.2150 3.2150 3.4408 3.4408 5.6337 5.6337 6.7288 6.7288 6.7624 6.7624 7.8600 7.8600 8.8248 8.8248 10.6982 10.6982 10.9863 10.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2996 0.2996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666-0.4105 ( 3997 PWs) bands (ev): -9.1239 -9.1239 -9.0594 -9.0594 0.8297 0.8297 0.9003 0.9003 2.1471 2.1471 2.4993 2.4993 2.8549 2.8549 3.0206 3.0206 5.8421 5.8421 6.6189 6.6189 6.8613 6.8613 8.2659 8.2659 8.7092 8.7092 9.8950 9.8951 10.4124 10.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.3666-0.0137 ( 4006 PWs) bands (ev): -9.1271 -9.1271 -9.0599 -9.0599 1.1008 1.1008 1.2326 1.2326 2.0616 2.0616 2.3622 2.3622 2.5125 2.5125 2.6772 2.6772 6.1037 6.1037 6.6333 6.6333 6.7327 6.7327 8.7906 8.7906 8.9913 8.9913 9.2078 9.2078 9.4350 9.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191 0.1915 ( 4019 PWs) bands (ev): -9.3354 -9.3354 -9.2225 -9.2225 1.3436 1.3436 1.5377 1.5377 1.9244 1.9244 2.4936 2.4936 3.1141 3.1141 3.2829 3.2829 5.9463 5.9463 6.3512 6.3512 6.8518 6.8518 8.4508 8.4508 8.7268 8.7268 9.0815 9.0815 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191 0.5882 ( 4019 PWs) bands (ev): -9.2489 -9.2489 -9.1548 -9.1548 0.9872 0.9872 1.0752 1.0752 1.9797 1.9797 2.4997 2.4997 3.3423 3.3423 3.5154 3.5154 5.7914 5.7914 6.3541 6.3541 6.9011 6.9011 7.9581 7.9581 8.7844 8.7844 9.7854 9.7854 10.3190 10.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191 0.9850 ( 4003 PWs) bands (ev): -9.1232 -9.1232 -9.0602 -9.0602 0.8246 0.8246 0.9011 0.9011 2.1502 2.1502 2.4928 2.4928 2.8632 2.8632 3.0256 3.0256 5.8757 5.8757 6.5963 6.5963 6.8258 6.8258 8.2488 8.2488 8.7781 8.7781 9.8346 9.8346 10.3945 10.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191 1.3817 ( 3981 PWs) bands (ev): -9.0265 -9.0265 -9.0000 -9.0000 1.0594 1.0594 1.1785 1.1785 1.9072 1.9072 1.9926 1.9926 2.4944 2.4944 2.5998 2.5998 6.0975 6.0975 6.7577 6.7577 6.8426 6.8426 8.6703 8.6703 8.9769 8.9769 9.7633 9.7633 10.2192 10.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191-1.3954 ( 3985 PWs) bands (ev): -9.0259 -9.0259 -9.0007 -9.0007 1.0513 1.0513 1.1872 1.1872 1.9268 1.9268 1.9935 1.9935 2.4911 2.4911 2.5754 2.5754 6.0898 6.0898 6.7601 6.7601 6.8616 6.8616 8.6259 8.6259 8.9746 8.9746 9.7974 9.7974 10.3123 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191-0.9987 ( 3997 PWs) bands (ev): -9.1239 -9.1239 -9.0594 -9.0594 0.8297 0.8297 0.9003 0.9003 2.1471 2.1471 2.4993 2.4993 2.8549 2.8549 3.0206 3.0206 5.8421 5.8421 6.6189 6.6189 6.8613 6.8613 8.2659 8.2659 8.7092 8.7092 9.8950 9.8951 10.4124 10.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191-0.6020 ( 4020 PWs) bands (ev): -9.2506 -9.2506 -9.1530 -9.1530 1.0092 1.0092 1.0531 1.0531 1.9657 1.9657 2.5167 2.5167 3.3219 3.3219 3.5388 3.5388 5.7458 5.7458 6.3920 6.3920 6.9278 6.9278 7.9639 7.9639 8.7617 8.7617 9.7215 9.7215 10.3206 10.3207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0191-0.2052 ( 4013 PWs) bands (ev): -9.3363 -9.3363 -9.2216 -9.2216 1.3474 1.3474 1.5269 1.5269 1.9212 1.9212 2.5072 2.5072 3.1225 3.1225 3.2746 3.2746 5.9221 5.9221 6.3678 6.3678 6.8694 6.8694 8.4392 8.4392 8.7231 8.7231 9.0797 9.0797 9.4386 9.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.0000 ( 4025 PWs) bands (ev): -9.6022 -9.6022 -9.4450 -9.4450 1.2739 1.2739 2.2299 2.2299 2.5243 2.5243 2.5887 2.5887 3.5745 3.5745 3.7297 3.7297 5.7162 5.7162 6.2896 6.2896 7.2166 7.2166 8.4220 8.4220 8.5209 8.5209 8.8976 8.8976 8.9825 8.9825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 0.3967 ( 4014 PWs) bands (ev): -9.5270 -9.5270 -9.3807 -9.3807 1.3792 1.3792 2.0189 2.0189 2.1543 2.1543 2.4469 2.4469 3.5881 3.5881 3.7964 3.7964 5.7414 5.7414 6.2630 6.2630 7.1155 7.1155 8.2130 8.2130 8.4782 8.4782 9.2351 9.2351 9.4412 9.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 0.7935 ( 4013 PWs) bands (ev): -9.3363 -9.3363 -9.2216 -9.2216 1.3474 1.3474 1.5269 1.5269 1.9212 1.9212 2.5072 2.5072 3.1225 3.1225 3.2746 3.2746 5.9221 5.9221 6.3678 6.3678 6.8694 6.8694 8.4392 8.4392 8.7231 8.7231 9.0797 9.0797 9.4386 9.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 1.1902 ( 4006 PWs) bands (ev): -9.1271 -9.1271 -9.0599 -9.0599 1.1008 1.1008 1.2326 1.2326 2.0616 2.0616 2.3622 2.3622 2.5125 2.5125 2.6772 2.6772 6.1037 6.1037 6.6333 6.6333 6.7327 6.7327 8.7906 8.7906 8.9913 8.9913 9.2078 9.2078 9.4350 9.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-1.5869 ( 3982 PWs) bands (ev): -9.0273 -9.0273 -8.9991 -8.9991 1.0729 1.0729 1.1641 1.1641 1.8849 1.8849 1.9861 1.9861 2.5060 2.5060 2.6272 2.6272 6.1092 6.1092 6.7541 6.7541 6.8153 6.8153 8.7410 8.7410 8.9749 8.9749 9.7229 9.7229 10.0987 10.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-1.1902 ( 4006 PWs) bands (ev): -9.1271 -9.1271 -9.0599 -9.0599 1.1008 1.1008 1.2326 1.2326 2.0616 2.0616 2.3622 2.3622 2.5125 2.5125 2.6772 2.6772 6.1037 6.1037 6.6333 6.6333 6.7327 6.7327 8.7906 8.7906 8.9913 8.9913 9.2078 9.2078 9.4350 9.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.7935 ( 4013 PWs) bands (ev): -9.3363 -9.3363 -9.2216 -9.2216 1.3474 1.3474 1.5269 1.5269 1.9212 1.9212 2.5072 2.5072 3.1225 3.1225 3.2746 3.2746 5.9221 5.9221 6.3678 6.3678 6.8694 6.8694 8.4392 8.4392 8.7231 8.7231 9.0797 9.0797 9.4386 9.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.3967 ( 4014 PWs) bands (ev): -9.5270 -9.5270 -9.3807 -9.3807 1.3792 1.3792 2.0189 2.0189 2.1543 2.1543 2.4469 2.4469 3.5881 3.5881 3.7964 3.7964 5.7414 5.7414 6.2630 6.2630 7.1155 7.1155 8.2130 8.2130 8.4782 8.4782 9.2351 9.2351 9.4413 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484-0.3830 ( 4022 PWs) bands (ev): -9.5258 -9.5258 -9.3820 -9.3820 1.3974 1.3974 1.9824 1.9824 2.1917 2.1917 2.4206 2.4206 3.6041 3.6041 3.7782 3.7782 5.7663 5.7663 6.2465 6.2465 7.0951 7.0951 8.2329 8.2329 8.4805 8.4805 9.2303 9.2303 9.4570 9.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484 0.0137 ( 4028 PWs) bands (ev): -9.6015 -9.6015 -9.4457 -9.4457 1.2867 1.2867 2.1897 2.1897 2.5317 2.5317 2.6030 2.6030 3.5833 3.5833 3.7245 3.7245 5.7321 5.7321 6.2856 6.2856 7.2139 7.2139 8.3885 8.3885 8.5508 8.5508 8.8761 8.8761 9.0045 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484 0.4105 ( 4011 PWs) bands (ev): -9.5272 -9.5272 -9.3805 -9.3805 1.3749 1.3749 1.9930 1.9930 2.1731 2.1731 2.4633 2.4633 3.5865 3.5865 3.7982 3.7982 5.7367 5.7367 6.2775 6.2775 7.1260 7.1260 8.1913 8.1913 8.4797 8.4797 9.1120 9.1120 9.4541 9.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484 0.8072 ( 4013 PWs) bands (ev): -9.3368 -9.3368 -9.2210 -9.2210 1.3530 1.3530 1.4999 1.4999 1.9430 1.9430 2.5038 2.5038 3.1465 3.1465 3.2624 3.2624 5.8965 5.8965 6.3827 6.3827 6.8767 6.8767 8.4154 8.4154 8.7273 8.7273 9.1043 9.1043 9.4437 9.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484-1.9699 ( 3997 PWs) bands (ev): -9.1270 -9.1270 -9.0601 -9.0601 1.1111 1.1111 1.2245 1.2245 2.0566 2.0566 2.3355 2.3355 2.5513 2.5513 2.6702 2.6702 6.0934 6.0934 6.6312 6.6312 6.7349 6.7349 8.7136 8.7136 9.0651 9.0651 9.1829 9.1829 9.5401 9.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484-1.5732 ( 3984 PWs) bands (ev): -9.0271 -9.0271 -8.9994 -8.9994 1.0686 1.0686 1.1687 1.1687 1.8910 1.8910 1.9884 1.9884 2.5020 2.5020 2.6198 2.6198 6.1057 6.1057 6.7552 6.7552 6.8234 6.8234 8.7189 8.7189 8.9765 8.9765 9.7336 9.7336 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484-1.1765 ( 3987 PWs) bands (ev): -9.1272 -9.1272 -9.0599 -9.0599 1.0968 1.0968 1.2357 1.2357 2.0636 2.0636 2.3783 2.3783 2.4917 2.4917 2.6798 2.6798 6.1077 6.1077 6.6343 6.6343 6.7320 6.7320 8.8659 8.8659 8.9164 8.9164 9.2229 9.2229 9.3905 9.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6484-0.7797 ( 4019 PWs) bands (ev): -9.3354 -9.3354 -9.2225 -9.2225 1.3436 1.3436 1.5377 1.5377 1.9244 1.9244 2.4936 2.4936 3.1141 3.1141 3.2829 3.2829 5.9463 5.9463 6.3512 6.3512 6.8518 6.8518 8.4508 8.4508 8.7268 8.7268 9.0815 9.0815 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009-0.5745 ( 4028 PWs) bands (ev): -9.6015 -9.6015 -9.4457 -9.4457 1.2867 1.2867 2.1897 2.1897 2.5317 2.5317 2.6030 2.6030 3.5833 3.5833 3.7245 3.7245 5.7321 5.7321 6.2856 6.2856 7.2139 7.2139 8.3885 8.3885 8.5508 8.5508 8.8761 8.8761 9.0045 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009-0.1778 ( 4010 PWs) bands (ev): -9.7728 -9.7728 -9.5968 -9.5968 1.0024 1.0024 2.0618 2.0618 3.2946 3.2946 3.3857 3.3857 3.9179 3.9179 4.0641 4.0641 5.5346 5.5346 6.2860 6.2860 7.6551 7.6551 8.1324 8.1324 8.5143 8.5143 8.8180 8.8180 8.9276 8.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009 0.2190 ( 4039 PWs) bands (ev): -9.7721 -9.7721 -9.5976 -9.5976 1.0197 1.0197 2.0220 2.0220 3.3286 3.3286 3.3733 3.3733 3.9114 3.9114 4.0700 4.0700 5.5589 5.5589 6.2798 6.2798 7.6652 7.6652 8.1375 8.1375 8.4668 8.4668 8.7849 8.7849 8.9249 8.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009 0.6157 ( 4019 PWs) bands (ev): -9.5998 -9.5998 -9.4475 -9.4475 1.3205 1.3205 2.1027 2.1027 2.5390 2.5390 2.6359 2.6359 3.6055 3.6055 3.7105 3.7105 5.7728 5.7728 6.2746 6.2746 7.2076 7.2076 8.3307 8.3307 8.6023 8.6023 8.8317 8.8317 9.0470 9.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009-2.1614 ( 4016 PWs) bands (ev): -9.3345 -9.3345 -9.2234 -9.2234 1.3427 1.3427 1.5054 1.5054 1.9853 1.9853 2.4512 2.4512 3.1432 3.1432 3.2810 3.2810 5.9359 5.9359 6.3541 6.3541 6.8265 6.8265 8.4201 8.4201 8.7470 8.7470 9.1409 9.1409 9.4769 9.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009-1.7647 ( 3988 PWs) bands (ev): -9.1222 -9.1222 -9.0612 -9.0612 0.7965 0.7965 0.9292 0.9292 2.1605 2.1605 2.4657 2.4657 2.8796 2.8796 3.0345 3.0345 5.8958 5.8958 6.5638 6.5638 6.7899 6.7899 8.2269 8.2269 8.8427 8.8427 10.0044 10.0045 10.2758 10.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009-1.3680 ( 4003 PWs) bands (ev): -9.1232 -9.1232 -9.0602 -9.0602 0.8246 0.8246 0.9011 0.9011 2.1502 2.1502 2.4928 2.4928 2.8632 2.8632 3.0256 3.0256 5.8757 5.8757 6.5963 6.5963 6.8258 6.8258 8.2488 8.2488 8.7781 8.7781 9.8346 9.8346 10.3945 10.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3009-0.9712 ( 4013 PWs) bands (ev): -9.3363 -9.3363 -9.2216 -9.2216 1.3474 1.3474 1.5269 1.5269 1.9212 1.9212 2.5072 2.5072 3.1225 3.1225 3.2746 3.2746 5.9221 5.9221 6.3678 6.3678 6.8694 6.8694 8.4392 8.4392 8.7230 8.7230 9.0797 9.0797 9.4386 9.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0465-0.7660 ( 4011 PWs) bands (ev): -9.5272 -9.5272 -9.3805 -9.3805 1.3749 1.3749 1.9930 1.9930 2.1731 2.1731 2.4633 2.4633 3.5865 3.5865 3.7982 3.7982 5.7367 5.7367 6.2775 6.2775 7.1260 7.1260 8.1913 8.1913 8.4797 8.4797 9.1120 9.1120 9.4541 9.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0465-0.3693 ( 4039 PWs) bands (ev): -9.7721 -9.7721 -9.5976 -9.5976 1.0197 1.0197 2.0220 2.0220 3.3286 3.3286 3.3733 3.3733 3.9114 3.9114 4.0700 4.0700 5.5589 5.5589 6.2798 6.2798 7.6652 7.6652 8.1375 8.1375 8.4668 8.4668 8.7849 8.7849 8.9249 8.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0465 0.0275 ( 4036 PWs) bands (ev): -9.8657 -9.8657 -9.6852 -9.6852 0.8787 0.8787 1.8443 1.8443 3.8345 3.8345 3.9619 3.9619 4.1678 4.1678 4.3012 4.3012 5.4218 5.4218 6.2652 6.2652 8.0246 8.0246 8.0681 8.0681 8.3936 8.3936 8.7222 8.7222 8.7600 8.7600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0465 0.4242 ( 4018 PWs) bands (ev): -9.7690 -9.7690 -9.6010 -9.6010 1.0813 1.0813 1.9207 1.9207 3.3034 3.3034 3.4080 3.4080 3.9444 3.9444 4.0373 4.0373 5.6703 5.6703 6.2151 6.2151 7.6433 7.6433 8.1286 8.1286 8.5317 8.5317 8.7286 8.7286 8.9502 8.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0465-2.3529 ( 4032 PWs) bands (ev): -9.5232 -9.5232 -9.3848 -9.3848 1.4360 1.4360 1.8830 1.8830 2.2702 2.2702 2.3983 2.3983 3.6639 3.6639 3.7135 3.7135 5.8143 5.8143 6.2429 6.2429 7.0696 7.0696 8.2361 8.2361 8.4896 8.4896 9.0140 9.0140 9.5154 9.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0465-1.9562 ( 4009 PWs) bands (ev): -9.2481 -9.2481 -9.1555 -9.1555 0.9404 0.9404 1.1044 1.1044 2.0417 2.0417 2.4647 2.4647 3.3752 3.3752 3.4792 3.4792 5.8106 5.8106 6.3229 6.3229 6.8574 6.8574 7.9347 7.9347 8.8025 8.8025 10.0107 10.0107 10.3639 10.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0465-1.5595 ( 3990 PWs) bands (ev): -9.1190 -9.1190 -9.0607 -9.0607 0.6068 0.6068 0.7116 0.7116 2.1636 2.1636 2.4817 2.4817 3.2374 3.2374 3.4156 3.4156 5.6803 5.6803 6.6815 6.6815 6.7265 6.7265 7.8581 7.8581 8.8571 8.8571 10.6625 10.6625 10.9872 10.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3291 0.3291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0465-1.1627 ( 4020 PWs) bands (ev): -9.2506 -9.2506 -9.1530 -9.1530 1.0092 1.0092 1.0531 1.0531 1.9657 1.9657 2.5167 2.5167 3.3219 3.3219 3.5388 3.5388 5.7458 5.7458 6.3920 6.3920 6.9278 6.9278 7.9639 7.9639 8.7617 8.7617 9.7215 9.7215 10.3207 10.3207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3940-0.9575 ( 4013 PWs) bands (ev): -9.3368 -9.3368 -9.2210 -9.2210 1.3530 1.3530 1.4999 1.4999 1.9430 1.9430 2.5038 2.5038 3.1465 3.1465 3.2624 3.2624 5.8965 5.8965 6.3827 6.3827 6.8767 6.8767 8.4154 8.4154 8.7273 8.7273 9.1043 9.1043 9.4437 9.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940-0.5607 ( 4019 PWs) bands (ev): -9.5998 -9.5998 -9.4475 -9.4475 1.3205 1.3205 2.1027 2.1027 2.5390 2.5390 2.6359 2.6359 3.6055 3.6055 3.7105 3.7105 5.7728 5.7728 6.2746 6.2746 7.2076 7.2076 8.3307 8.3307 8.6023 8.6023 8.8317 8.8317 9.0470 9.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940-0.1640 ( 4018 PWs) bands (ev): -9.7690 -9.7690 -9.6010 -9.6010 1.0813 1.0813 1.9207 1.9207 3.3034 3.3034 3.4080 3.4080 3.9444 3.9444 4.0373 4.0373 5.6703 5.6703 6.2151 6.2151 7.6433 7.6433 8.1286 8.1286 8.5317 8.5317 8.7286 8.7286 8.9502 8.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940 0.2327 ( 4021 PWs) bands (ev): -9.7683 -9.7683 -9.6018 -9.6018 1.1041 1.1041 1.8779 1.8779 3.3313 3.3313 3.3988 3.3988 3.9349 3.9349 4.0461 4.0461 5.7031 5.7031 6.2013 6.2013 7.6525 7.6525 8.1337 8.1337 8.4783 8.4784 8.7026 8.7026 8.9477 8.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940-2.5444 ( 4020 PWs) bands (ev): -9.5981 -9.5981 -9.4494 -9.4494 1.3599 1.3599 2.0203 2.0203 2.5418 2.5418 2.6637 2.6637 3.6322 3.6322 3.6910 3.6910 5.8170 5.8170 6.2608 6.2608 7.2017 7.2017 8.2815 8.2815 8.6560 8.6560 8.7788 8.7788 9.0862 9.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940-2.1477 ( 4009 PWs) bands (ev): -9.3350 -9.3350 -9.2229 -9.2229 1.3468 1.3468 1.4837 1.4837 2.0036 2.0036 2.4481 2.4481 3.1663 3.1663 3.2694 3.2694 5.9062 5.9062 6.3724 6.3724 6.8342 6.8342 8.3997 8.3997 8.7448 8.7448 9.1673 9.1673 9.4945 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940-1.7510 ( 3988 PWs) bands (ev): -9.1230 -9.1230 -9.0604 -9.0604 0.8001 0.8001 0.9299 0.9299 2.1569 2.1569 2.4720 2.4720 2.8726 2.8726 3.0288 3.0288 5.8583 5.8583 6.5977 6.5977 6.8171 6.8171 8.2407 8.2407 8.7743 8.7743 10.1355 10.1355 10.2350 10.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3940-1.3542 ( 3997 PWs) bands (ev): -9.1239 -9.1239 -9.0594 -9.0594 0.8297 0.8297 0.9003 0.9003 2.1471 2.1471 2.4993 2.4993 2.8549 2.8549 3.0206 3.0206 5.8421 5.8421 6.6189 6.6189 6.8613 6.8613 8.2659 8.2659 8.7092 8.7092 9.8950 9.8951 10.4125 10.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382 0.3830 ( 3997 PWs) bands (ev): -9.1270 -9.1270 -9.0601 -9.0601 1.1111 1.1111 1.2245 1.2245 2.0566 2.0566 2.3355 2.3355 2.5513 2.5513 2.6702 2.6702 6.0934 6.0934 6.6312 6.6312 6.7349 6.7349 8.7136 8.7136 9.0651 9.0651 9.1829 9.1829 9.5401 9.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382 0.7797 ( 4016 PWs) bands (ev): -9.3345 -9.3345 -9.2234 -9.2234 1.3427 1.3427 1.5054 1.5054 1.9853 1.9853 2.4512 2.4512 3.1432 3.1432 3.2810 3.2810 5.9359 5.9359 6.3541 6.3541 6.8265 6.8265 8.4201 8.4201 8.7470 8.7470 9.1409 9.1409 9.4769 9.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382 1.1765 ( 4032 PWs) bands (ev): -9.5232 -9.5232 -9.3848 -9.3848 1.4360 1.4360 1.8830 1.8830 2.2702 2.2702 2.3983 2.3983 3.6639 3.6639 3.7135 3.7135 5.8143 5.8143 6.2429 6.2429 7.0696 7.0696 8.2361 8.2361 8.4896 8.4896 9.0140 9.0140 9.5154 9.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382 1.5732 ( 4020 PWs) bands (ev): -9.5981 -9.5981 -9.4494 -9.4494 1.3599 1.3599 2.0203 2.0203 2.5418 2.5418 2.6637 2.6637 3.6322 3.6322 3.6910 3.6910 5.8170 5.8170 6.2608 6.2608 7.2017 7.2017 8.2815 8.2815 8.6560 8.6560 8.7788 8.7788 9.0862 9.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382-1.2039 ( 4025 PWs) bands (ev): -9.5247 -9.5247 -9.3832 -9.3832 1.4107 1.4107 1.8886 1.8886 2.2623 2.2623 2.4377 2.4377 3.6250 3.6250 3.7548 3.7548 5.7826 5.7826 6.2770 6.2770 7.1004 7.1004 8.1918 8.1918 8.4888 8.4888 8.9335 8.9335 9.5044 9.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382-0.8072 ( 4011 PWs) bands (ev): -9.3359 -9.3359 -9.2219 -9.2219 1.3535 1.3535 1.4706 1.4706 1.9984 1.9984 2.4628 2.4628 3.1818 3.1818 3.2544 3.2544 5.8845 5.8845 6.3862 6.3862 6.8524 6.8524 8.3899 8.3899 8.7382 8.7382 9.1698 9.1698 9.4847 9.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382-0.4105 ( 4006 PWs) bands (ev): -9.1268 -9.1268 -9.0603 -9.0603 1.1287 1.1287 1.2102 1.2102 2.0491 2.0491 2.3092 2.3092 2.5991 2.5991 2.6563 2.6563 6.0772 6.0772 6.6289 6.6289 6.7390 6.7390 8.6480 8.6480 9.1244 9.1244 9.1559 9.1559 9.7095 9.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-2.0382-0.0137 ( 3985 PWs) bands (ev): -9.0259 -9.0259 -9.0007 -9.0007 1.0513 1.0513 1.1872 1.1872 1.9268 1.9268 1.9935 1.9935 2.4911 2.4911 2.5754 2.5754 6.0898 6.0898 6.7601 6.7601 6.8616 6.8616 8.6259 8.6259 8.9746 8.9746 9.7974 9.7974 10.3123 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908 0.1915 ( 3984 PWs) bands (ev): -9.0271 -9.0271 -8.9994 -8.9994 1.0686 1.0686 1.1687 1.1687 1.8910 1.8910 1.9884 1.9884 2.5020 2.5020 2.6198 2.6198 6.1057 6.1057 6.7552 6.7552 6.8234 6.8234 8.7189 8.7189 8.9765 8.9765 9.7336 9.7336 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908 0.5882 ( 3988 PWs) bands (ev): -9.1222 -9.1222 -9.0612 -9.0612 0.7965 0.7965 0.9292 0.9292 2.1605 2.1605 2.4657 2.4657 2.8796 2.8796 3.0345 3.0345 5.8958 5.8958 6.5638 6.5638 6.7899 6.7899 8.2269 8.2269 8.8427 8.8427 10.0045 10.0045 10.2759 10.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908 0.9850 ( 4009 PWs) bands (ev): -9.2481 -9.2481 -9.1555 -9.1555 0.9404 0.9404 1.1044 1.1044 2.0417 2.0417 2.4647 2.4647 3.3752 3.3752 3.4792 3.4792 5.8106 5.8106 6.3229 6.3229 6.8574 6.8574 7.9347 7.9347 8.8025 8.8025 10.0107 10.0107 10.3641 10.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908 1.3817 ( 4009 PWs) bands (ev): -9.3350 -9.3350 -9.2229 -9.2229 1.3468 1.3468 1.4837 1.4837 2.0036 2.0036 2.4481 2.4481 3.1663 3.1663 3.2694 3.2694 5.9062 5.9062 6.3724 6.3724 6.8342 6.8342 8.3997 8.3997 8.7448 8.7448 9.1673 9.1673 9.4945 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908-1.3954 ( 4011 PWs) bands (ev): -9.3359 -9.3359 -9.2219 -9.2219 1.3535 1.3535 1.4706 1.4706 1.9984 1.9984 2.4628 2.4628 3.1818 3.1818 3.2544 3.2544 5.8845 5.8845 6.3862 6.3862 6.8524 6.8524 8.3899 8.3899 8.7382 8.7382 9.1698 9.1698 9.4847 9.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908-0.9987 ( 4004 PWs) bands (ev): -9.2498 -9.2498 -9.1537 -9.1537 0.9499 0.9499 1.0947 1.0947 2.0250 2.0250 2.4845 2.4845 3.3452 3.3452 3.5120 3.5120 5.7597 5.7597 6.3681 6.3681 6.8813 6.8813 7.9404 7.9404 8.7795 8.7795 9.9207 9.9207 10.3660 10.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908-0.6020 ( 3988 PWs) bands (ev): -9.1230 -9.1230 -9.0604 -9.0604 0.8001 0.8001 0.9299 0.9299 2.1569 2.1569 2.4720 2.4720 2.8726 2.8726 3.0288 3.0288 5.8583 5.8583 6.5977 6.5977 6.8171 6.8171 8.2407 8.2407 8.7743 8.7743 10.1355 10.1355 10.2350 10.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.6908-0.2052 ( 3981 PWs) bands (ev): -9.0265 -9.0265 -9.0000 -9.0000 1.0594 1.0594 1.1785 1.1785 1.9072 1.9072 1.9926 1.9926 2.4944 2.4944 2.5998 2.5998 6.0975 6.0975 6.7577 6.7577 6.8426 6.8426 8.6703 8.6703 8.9769 8.9769 9.7633 9.7633 10.2192 10.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433-0.0000 ( 3987 PWs) bands (ev): -9.1272 -9.1272 -9.0599 -9.0599 1.0968 1.0968 1.2357 1.2357 2.0636 2.0636 2.3783 2.3783 2.4917 2.4917 2.6798 2.6798 6.1077 6.1077 6.6343 6.6343 6.7320 6.7320 8.8659 8.8659 8.9164 8.9164 9.2229 9.2229 9.3905 9.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433 0.3967 ( 4003 PWs) bands (ev): -9.1232 -9.1232 -9.0602 -9.0602 0.8246 0.8246 0.9011 0.9011 2.1502 2.1502 2.4928 2.4928 2.8632 2.8632 3.0256 3.0256 5.8757 5.8757 6.5963 6.5963 6.8258 6.8258 8.2488 8.2488 8.7781 8.7781 9.8346 9.8346 10.3945 10.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433 0.7935 ( 3990 PWs) bands (ev): -9.1190 -9.1190 -9.0607 -9.0607 0.6068 0.6068 0.7116 0.7116 2.1636 2.1636 2.4817 2.4817 3.2374 3.2374 3.4156 3.4156 5.6803 5.6803 6.6815 6.6815 6.7265 6.7265 7.8581 7.8581 8.8571 8.8571 10.6625 10.6625 10.9874 10.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3290 0.3290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433 1.1902 ( 3988 PWs) bands (ev): -9.1230 -9.1230 -9.0604 -9.0604 0.8001 0.8001 0.9299 0.9299 2.1569 2.1569 2.4720 2.4720 2.8726 2.8726 3.0288 3.0288 5.8583 5.8583 6.5977 6.5977 6.8171 6.8171 8.2407 8.2407 8.7743 8.7743 10.1355 10.1355 10.2350 10.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433-1.5869 ( 4006 PWs) bands (ev): -9.1268 -9.1268 -9.0603 -9.0603 1.1287 1.1287 1.2102 1.2102 2.0491 2.0491 2.3092 2.3092 2.5991 2.5991 2.6563 2.6563 6.0772 6.0772 6.6289 6.6289 6.7390 6.7390 8.6480 8.6480 9.1244 9.1244 9.1559 9.1559 9.7095 9.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433-1.1902 ( 3988 PWs) bands (ev): -9.1230 -9.1230 -9.0604 -9.0604 0.8001 0.8001 0.9299 0.9299 2.1569 2.1569 2.4720 2.4720 2.8726 2.8726 3.0288 3.0288 5.8583 5.8583 6.5977 6.5977 6.8171 6.8171 8.2407 8.2407 8.7743 8.7743 10.1355 10.1355 10.2350 10.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433-0.7935 ( 3990 PWs) bands (ev): -9.1190 -9.1190 -9.0607 -9.0607 0.6068 0.6068 0.7116 0.7116 2.1636 2.1636 2.4817 2.4817 3.2374 3.2374 3.4156 3.4156 5.6803 5.6803 6.6815 6.6815 6.7265 6.7265 7.8581 7.8581 8.8571 8.8571 10.6625 10.6625 10.9872 10.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3290 0.3290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.3433-0.3967 ( 4003 PWs) bands (ev): -9.1232 -9.1232 -9.0602 -9.0602 0.8246 0.8246 0.9011 0.9011 2.1502 2.1502 2.4928 2.4928 2.8632 2.8632 3.0256 3.0256 5.8757 5.8757 6.5963 6.5963 6.8258 6.8258 8.2488 8.2488 8.7781 8.7781 9.8346 9.8346 10.3945 10.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958-0.1915 ( 4019 PWs) bands (ev): -9.3354 -9.3354 -9.2225 -9.2225 1.3436 1.3436 1.5377 1.5377 1.9244 1.9244 2.4936 2.4936 3.1141 3.1141 3.2829 3.2829 5.9463 5.9463 6.3512 6.3512 6.8518 6.8518 8.4508 8.4508 8.7268 8.7268 9.0815 9.0815 9.4412 9.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958 0.2052 ( 4013 PWs) bands (ev): -9.3363 -9.3363 -9.2216 -9.2216 1.3474 1.3474 1.5269 1.5269 1.9212 1.9212 2.5072 2.5072 3.1225 3.1225 3.2746 3.2746 5.9221 5.9221 6.3678 6.3678 6.8694 6.8694 8.4392 8.4392 8.7231 8.7231 9.0797 9.0797 9.4386 9.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958 0.6020 ( 4020 PWs) bands (ev): -9.2506 -9.2506 -9.1530 -9.1530 1.0092 1.0092 1.0531 1.0531 1.9657 1.9657 2.5167 2.5167 3.3219 3.3219 3.5388 3.5388 5.7458 5.7458 6.3920 6.3920 6.9278 6.9278 7.9639 7.9639 8.7617 8.7617 9.7215 9.7215 10.3206 10.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958 0.9987 ( 3997 PWs) bands (ev): -9.1239 -9.1239 -9.0594 -9.0594 0.8297 0.8297 0.9003 0.9003 2.1471 2.1471 2.4993 2.4993 2.8549 2.8549 3.0206 3.0206 5.8421 5.8421 6.6189 6.6189 6.8613 6.8613 8.2659 8.2659 8.7092 8.7092 9.8950 9.8950 10.4124 10.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958-1.7784 ( 3985 PWs) bands (ev): -9.0259 -9.0259 -9.0007 -9.0007 1.0513 1.0513 1.1872 1.1872 1.9268 1.9268 1.9935 1.9935 2.4911 2.4911 2.5754 2.5754 6.0898 6.0898 6.7601 6.7601 6.8616 6.8616 8.6259 8.6259 8.9746 8.9746 9.7974 9.7974 10.3123 10.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958-1.3817 ( 3981 PWs) bands (ev): -9.0265 -9.0265 -9.0000 -9.0000 1.0594 1.0594 1.1785 1.1785 1.9072 1.9072 1.9926 1.9926 2.4944 2.4944 2.5998 2.5998 6.0975 6.0975 6.7577 6.7577 6.8426 6.8426 8.6703 8.6703 8.9769 8.9769 9.7633 9.7633 10.2192 10.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958-0.9850 ( 4003 PWs) bands (ev): -9.1232 -9.1232 -9.0602 -9.0602 0.8246 0.8246 0.9011 0.9011 2.1502 2.1502 2.4928 2.4928 2.8632 2.8632 3.0256 3.0256 5.8757 5.8757 6.5963 6.5963 6.8258 6.8258 8.2488 8.2488 8.7781 8.7781 9.8346 9.8346 10.3945 10.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9958-0.5882 ( 4019 PWs) bands (ev): -9.2489 -9.2489 -9.1548 -9.1548 0.9872 0.9872 1.0752 1.0752 1.9797 1.9797 2.4997 2.4997 3.3423 3.3423 3.5154 3.5154 5.7914 5.7914 6.3541 6.3541 6.9011 6.9011 7.9581 7.9581 8.7844 8.7844 9.7854 9.7854 10.3191 10.3193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726-0.5745 ( 4013 PWs) bands (ev): -9.2474 -9.2474 -9.1563 -9.1563 0.9627 0.9627 1.0943 1.0943 2.0086 2.0086 2.4768 2.4768 3.3718 3.3718 3.4829 3.4829 5.8361 5.8361 6.3101 6.3101 6.8710 6.8710 7.9470 7.9470 8.8061 8.8061 9.8959 9.8959 10.3309 10.3313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726-0.1778 ( 4022 PWs) bands (ev): -9.3347 -9.3347 -9.2233 -9.2233 1.3419 1.3419 1.5271 1.5271 1.9522 1.9522 2.4703 2.4703 3.1229 3.1229 3.2854 3.2854 5.9534 5.9534 6.3442 6.3442 6.8339 6.8339 8.4416 8.4416 8.7391 8.7391 9.1061 9.1061 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726 0.2190 ( 4013 PWs) bands (ev): -9.3368 -9.3368 -9.2210 -9.2210 1.3530 1.3530 1.4999 1.4999 1.9430 1.9430 2.5038 2.5038 3.1465 3.1465 3.2624 3.2624 5.8965 5.8965 6.3827 6.3827 6.8767 6.8767 8.4154 8.4154 8.7273 8.7273 9.1043 9.1043 9.4437 9.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726 0.6157 ( 4011 PWs) bands (ev): -9.2515 -9.2515 -9.1520 -9.1520 1.0002 1.0002 1.0566 1.0566 1.9730 1.9730 2.5197 2.5197 3.3152 3.3152 3.5465 3.5465 5.7206 5.7206 6.4084 6.4084 6.9335 6.9335 7.9609 7.9609 8.7511 8.7511 9.7284 9.7284 10.3342 10.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726-2.1614 ( 4002 PWs) bands (ev): -9.1242 -9.1242 -9.0592 -9.0592 0.8223 0.8223 0.9108 0.9108 2.1477 2.1477 2.4955 2.4955 2.8554 2.8554 3.0188 3.0188 5.8244 5.8244 6.6274 6.6274 6.8733 6.8733 8.2710 8.2710 8.6818 8.6818 9.9911 9.9911 10.3896 10.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726-1.7647 ( 3986 PWs) bands (ev): -9.0256 -9.0256 -9.0010 -9.0010 1.0482 1.0482 1.1906 1.1906 1.9367 1.9367 1.9920 1.9920 2.4920 2.4920 2.5631 2.5631 6.0867 6.0867 6.7610 6.7610 6.8694 6.8694 8.6084 8.6084 8.9732 8.9732 9.8125 9.8125 10.3543 10.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726-1.3680 ( 3984 PWs) bands (ev): -9.0271 -9.0271 -8.9994 -8.9994 1.0686 1.0686 1.1687 1.1687 1.8910 1.8910 1.9884 1.9884 2.5020 2.5020 2.6198 2.6198 6.1057 6.1057 6.7552 6.7552 6.8234 6.8234 8.7189 8.7189 8.9765 8.9765 9.7336 9.7336 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9726-0.9712 ( 3989 PWs) bands (ev): -9.1224 -9.1224 -9.0610 -9.0610 0.8117 0.8117 0.9109 0.9109 2.1555 2.1555 2.4801 2.4801 2.8744 2.8744 3.0314 3.0314 5.9086 5.9086 6.5643 6.5643 6.7937 6.7937 8.2320 8.2320 8.8486 8.8486 9.8264 9.8264 10.3560 10.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251-0.7660 ( 4022 PWs) bands (ev): -9.3347 -9.3347 -9.2233 -9.2233 1.3419 1.3419 1.5271 1.5271 1.9522 1.9522 2.4703 2.4703 3.1229 3.1229 3.2854 3.2854 5.9534 5.9534 6.3442 6.3442 6.8339 6.8339 8.4416 8.4416 8.7391 8.7391 9.1061 9.1061 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251-0.3693 ( 4016 PWs) bands (ev): -9.5242 -9.5242 -9.3837 -9.3837 1.4208 1.4208 1.9276 1.9276 2.2379 2.2379 2.4012 2.4012 3.6319 3.6319 3.7474 3.7474 5.7971 5.7971 6.2373 6.2373 7.0764 7.0764 8.2419 8.2419 8.4853 8.4853 9.1262 9.1262 9.4891 9.4892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251 0.0275 ( 4019 PWs) bands (ev): -9.5998 -9.5998 -9.4475 -9.4475 1.3205 1.3205 2.1027 2.1027 2.5390 2.5390 2.6359 2.6359 3.6055 3.6055 3.7105 3.7105 5.7728 5.7728 6.2746 6.2746 7.2076 7.2076 8.3307 8.3307 8.6023 8.6023 8.8317 8.8317 9.0470 9.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251 0.4242 ( 4020 PWs) bands (ev): -9.5262 -9.5262 -9.3815 -9.3815 1.3872 1.3872 1.9365 1.9365 2.2213 2.2213 2.4594 2.4594 3.5995 3.5995 3.7833 3.7833 5.7538 5.7538 6.2833 6.2833 7.1200 7.1200 8.1813 8.1813 8.4841 8.4841 8.9962 8.9962 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251-2.3529 ( 4015 PWs) bands (ev): -9.3366 -9.3366 -9.2212 -9.2212 1.3567 1.3567 1.4758 1.4758 1.9742 1.9742 2.4857 2.4857 3.1737 3.1737 3.2515 3.2515 5.8815 5.8815 6.3896 6.3896 6.8698 6.8698 8.3956 8.3956 8.7325 8.7325 9.1434 9.1434 9.4596 9.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251-1.9562 ( 3995 PWs) bands (ev): -9.1268 -9.1268 -9.0602 -9.0602 1.1230 1.1230 1.2149 1.2149 2.0513 2.0513 2.3161 2.3161 2.5848 2.5848 2.6615 2.6615 6.0821 6.0821 6.6295 6.6295 6.7377 6.7377 8.6646 8.6646 9.1092 9.1092 9.1638 9.1638 9.6555 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251-1.5595 ( 3981 PWs) bands (ev): -9.0265 -9.0265 -9.0000 -9.0000 1.0594 1.0594 1.1785 1.1785 1.9072 1.9072 1.9926 1.9926 2.4944 2.4944 2.5998 2.5998 6.0975 6.0975 6.7577 6.7577 6.8426 6.8426 8.6703 8.6703 8.9769 8.9769 9.7633 9.7633 10.2192 10.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6251-1.1627 ( 4006 PWs) bands (ev): -9.1271 -9.1271 -9.0599 -9.0599 1.1008 1.1008 1.2326 1.2326 2.0616 2.0616 2.3622 2.3622 2.5125 2.5125 2.6772 2.6772 6.1037 6.1037 6.6333 6.6333 6.7327 6.7327 8.7906 8.7906 8.9913 8.9913 9.2078 9.2078 9.4350 9.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-0.9575 ( 4013 PWs) bands (ev): -9.3368 -9.3368 -9.2210 -9.2210 1.3530 1.3530 1.4999 1.4999 1.9430 1.9430 2.5038 2.5038 3.1465 3.1465 3.2624 3.2624 5.8965 5.8965 6.3827 6.3827 6.8767 6.8767 8.4154 8.4154 8.7273 8.7273 9.1043 9.1043 9.4437 9.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-0.5607 ( 4019 PWs) bands (ev): -9.5998 -9.5998 -9.4475 -9.4475 1.3205 1.3205 2.1027 2.1027 2.5390 2.5390 2.6359 2.6359 3.6055 3.6055 3.7105 3.7105 5.7728 5.7728 6.2746 6.2746 7.2076 7.2076 8.3307 8.3307 8.6023 8.6023 8.8317 8.8317 9.0470 9.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-0.1640 ( 4018 PWs) bands (ev): -9.7690 -9.7690 -9.6010 -9.6010 1.0813 1.0813 1.9207 1.9207 3.3034 3.3034 3.4080 3.4080 3.9444 3.9444 4.0373 4.0373 5.6703 5.6703 6.2151 6.2151 7.6433 7.6433 8.1286 8.1286 8.5317 8.5317 8.7286 8.7286 8.9502 8.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777 0.2327 ( 4021 PWs) bands (ev): -9.7683 -9.7683 -9.6018 -9.6018 1.1041 1.1041 1.8779 1.8779 3.3313 3.3313 3.3988 3.3988 3.9349 3.9349 4.0461 4.0461 5.7031 5.7031 6.2013 6.2013 7.6525 7.6525 8.1337 8.1337 8.4783 8.4783 8.7026 8.7026 8.9477 8.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-2.5444 ( 4020 PWs) bands (ev): -9.5981 -9.5981 -9.4494 -9.4494 1.3599 1.3599 2.0203 2.0203 2.5418 2.5418 2.6637 2.6637 3.6322 3.6322 3.6910 3.6910 5.8170 5.8170 6.2608 6.2608 7.2017 7.2017 8.2815 8.2815 8.6560 8.6560 8.7788 8.7788 9.0862 9.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-2.1477 ( 4009 PWs) bands (ev): -9.3350 -9.3350 -9.2229 -9.2229 1.3468 1.3468 1.4837 1.4837 2.0036 2.0036 2.4481 2.4481 3.1663 3.1663 3.2694 3.2694 5.9062 5.9062 6.3724 6.3724 6.8342 6.8342 8.3997 8.3997 8.7448 8.7448 9.1673 9.1673 9.4945 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-1.7510 ( 3988 PWs) bands (ev): -9.1230 -9.1230 -9.0604 -9.0604 0.8001 0.8001 0.9299 0.9299 2.1569 2.1569 2.4720 2.4720 2.8726 2.8726 3.0288 3.0288 5.8583 5.8583 6.5977 6.5977 6.8171 6.8171 8.2407 8.2407 8.7743 8.7743 10.1355 10.1355 10.2350 10.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2777-1.3542 ( 3997 PWs) bands (ev): -9.1239 -9.1239 -9.0594 -9.0594 0.8297 0.8297 0.9003 0.9003 2.1471 2.1471 2.4993 2.4993 2.8549 2.8549 3.0206 3.0206 5.8421 5.8421 6.6189 6.6189 6.8613 6.8613 8.2659 8.2659 8.7092 8.7092 9.8950 9.8951 10.4124 10.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0698-1.1490 ( 4011 PWs) bands (ev): -9.2515 -9.2515 -9.1520 -9.1520 1.0002 1.0002 1.0566 1.0566 1.9730 1.9730 2.5197 2.5197 3.3152 3.3152 3.5465 3.5465 5.7206 5.7206 6.4084 6.4084 6.9335 6.9335 7.9609 7.9609 8.7511 8.7511 9.7284 9.7284 10.3342 10.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0698-0.7522 ( 4020 PWs) bands (ev): -9.5262 -9.5262 -9.3815 -9.3815 1.3872 1.3872 1.9365 1.9365 2.2213 2.2213 2.4594 2.4594 3.5995 3.5995 3.7833 3.7833 5.7538 5.7538 6.2833 6.2833 7.1200 7.1200 8.1813 8.1813 8.4841 8.4841 8.9962 8.9962 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0698-0.3555 ( 4021 PWs) bands (ev): -9.7683 -9.7683 -9.6018 -9.6018 1.1041 1.1041 1.8779 1.8779 3.3313 3.3313 3.3988 3.3988 3.9349 3.9349 4.0461 4.0461 5.7031 5.7031 6.2013 6.2013 7.6525 7.6525 8.1337 8.1337 8.4783 8.4784 8.7026 8.7026 8.9477 8.9477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0698 0.0412 ( 4021 PWs) bands (ev): -9.8608 -9.8608 -9.6905 -9.6905 0.9915 0.9915 1.6740 1.6740 3.8589 3.8589 3.9345 3.9345 4.1928 4.1928 4.2747 4.2747 5.6585 5.6585 6.1155 6.1155 8.0170 8.0170 8.0612 8.0612 8.3915 8.3915 8.7344 8.7344 8.7753 8.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0698-2.7359 ( 4022 PWs) bands (ev): -9.7660 -9.7660 -9.6042 -9.6042 1.1622 1.1622 1.7939 1.7939 3.3167 3.3167 3.4185 3.4185 3.9764 3.9764 4.0046 4.0046 5.8169 5.8169 6.1203 6.1203 7.6373 7.6373 8.1275 8.1275 8.5531 8.5531 8.6340 8.6340 8.9659 8.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0698-2.3392 ( 4018 PWs) bands (ev): -9.5234 -9.5234 -9.3846 -9.3846 1.4320 1.4320 1.8677 1.8677 2.2805 2.2805 2.4122 2.4122 3.6575 3.6575 3.7201 3.7201 5.8076 5.8076 6.2604 6.2604 7.0793 7.0793 8.2159 8.2159 8.4911 8.4911 8.9402 8.9402 9.5217 9.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0698-1.9425 ( 4004 PWs) bands (ev): -9.2498 -9.2498 -9.1537 -9.1537 0.9499 0.9499 1.0947 1.0947 2.0250 2.0250 2.4845 2.4845 3.3452 3.3452 3.5120 3.5120 5.7597 5.7597 6.3681 6.3681 6.8813 6.8813 7.9404 7.9404 8.7795 8.7795 9.9207 9.9207 10.3660 10.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0698-1.5457 ( 3991 PWs) bands (ev): -9.1201 -9.1201 -9.0596 -9.0596 0.6125 0.6125 0.7142 0.7142 2.1473 2.1473 2.4841 2.4841 3.2150 3.2150 3.4408 3.4408 5.6337 5.6337 6.7288 6.7288 6.7624 6.7624 7.8600 7.8600 8.8248 8.8248 10.6982 10.6982 10.9867 10.9942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2996 0.2996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624 0.1915 ( 4002 PWs) bands (ev): -9.1242 -9.1242 -9.0592 -9.0592 0.8223 0.8223 0.9108 0.9108 2.1477 2.1477 2.4955 2.4955 2.8554 2.8554 3.0188 3.0188 5.8244 5.8244 6.6274 6.6274 6.8733 6.8733 8.2710 8.2710 8.6818 8.6818 9.9911 9.9911 10.3896 10.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624 0.5882 ( 4015 PWs) bands (ev): -9.3366 -9.3366 -9.2212 -9.2212 1.3567 1.3567 1.4758 1.4758 1.9742 1.9742 2.4857 2.4857 3.1737 3.1737 3.2515 3.2515 5.8815 5.8815 6.3896 6.3896 6.8698 6.8698 8.3956 8.3956 8.7325 8.7325 9.1434 9.1434 9.4596 9.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624 0.9850 ( 4020 PWs) bands (ev): -9.5981 -9.5981 -9.4494 -9.4494 1.3599 1.3599 2.0203 2.0203 2.5418 2.5418 2.6637 2.6637 3.6322 3.6322 3.6910 3.6910 5.8170 5.8170 6.2608 6.2608 7.2017 7.2017 8.2815 8.2815 8.6560 8.6560 8.7788 8.7788 9.0862 9.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624 1.3817 ( 4022 PWs) bands (ev): -9.7660 -9.7660 -9.6042 -9.6042 1.1622 1.1622 1.7939 1.7939 3.3167 3.3167 3.4185 3.4185 3.9764 3.9764 4.0046 4.0046 5.8169 5.8169 6.1203 6.1203 7.6373 7.6373 8.1275 8.1275 8.5531 8.5531 8.6340 8.6340 8.9659 8.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624-1.3954 ( 4026 PWs) bands (ev): -9.7657 -9.7657 -9.6046 -9.6046 1.1750 1.1750 1.7733 1.7733 3.3275 3.3275 3.4148 3.4148 3.9664 3.9664 4.0143 4.0143 5.8396 5.8396 6.1057 6.1057 7.6409 7.6409 8.1296 8.1296 8.5221 8.5221 8.6325 8.6325 8.9649 8.9649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624-0.9987 ( 4026 PWs) bands (ev): -9.5974 -9.5974 -9.4502 -9.4502 1.3785 1.3785 1.9857 1.9857 2.5426 2.5426 2.6739 2.6739 3.6500 3.6500 3.6760 3.6760 5.8367 5.8367 6.2540 6.2540 7.1994 7.1994 8.2620 8.2620 8.6961 8.6961 8.7379 8.7379 9.1024 9.1025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624-0.6020 ( 4011 PWs) bands (ev): -9.3359 -9.3359 -9.2219 -9.2219 1.3535 1.3535 1.4706 1.4706 1.9984 1.9984 2.4628 2.4628 3.1818 3.1818 3.2544 3.2544 5.8845 5.8845 6.3862 6.3862 6.8524 6.8524 8.3899 8.3899 8.7382 8.7382 9.1698 9.1698 9.4847 9.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.3624-0.2052 ( 3991 PWs) bands (ev): -9.1238 -9.1238 -9.0596 -9.0596 0.8101 0.8101 0.9230 0.9230 2.1517 2.1517 2.4841 2.4841 2.8631 2.8631 3.0219 3.0219 5.8303 5.8303 6.6212 6.6212 6.8530 6.8530 8.2592 8.2592 8.7095 8.7095 10.0970 10.0970 10.3135 10.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150-0.0000 ( 3986 PWs) bands (ev): -9.0256 -9.0256 -9.0010 -9.0010 1.0482 1.0482 1.1906 1.1906 1.9367 1.9367 1.9920 1.9920 2.4920 2.4920 2.5631 2.5631 6.0867 6.0867 6.7610 6.7610 6.8694 6.8694 8.6084 8.6084 8.9732 8.9732 9.8125 9.8125 10.3543 10.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150 0.3967 ( 3995 PWs) bands (ev): -9.1268 -9.1268 -9.0602 -9.0602 1.1230 1.1230 1.2149 1.2149 2.0513 2.0513 2.3161 2.3161 2.5848 2.5848 2.6615 2.6615 6.0821 6.0821 6.6295 6.6295 6.7377 6.7377 8.6646 8.6646 9.1092 9.1092 9.1638 9.1638 9.6555 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150 0.7935 ( 4009 PWs) bands (ev): -9.3350 -9.3350 -9.2229 -9.2229 1.3468 1.3468 1.4837 1.4837 2.0036 2.0036 2.4481 2.4481 3.1663 3.1663 3.2694 3.2694 5.9062 5.9062 6.3724 6.3724 6.8342 6.8342 8.3997 8.3997 8.7448 8.7448 9.1673 9.1673 9.4945 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150 1.1902 ( 4018 PWs) bands (ev): -9.5234 -9.5234 -9.3846 -9.3846 1.4320 1.4320 1.8677 1.8677 2.2805 2.2805 2.4122 2.4122 3.6575 3.6575 3.7201 3.7201 5.8076 5.8076 6.2604 6.2604 7.0793 7.0793 8.2159 8.2159 8.4911 8.4911 8.9402 8.9402 9.5217 9.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150-1.5869 ( 4026 PWs) bands (ev): -9.5974 -9.5974 -9.4502 -9.4502 1.3785 1.3785 1.9857 1.9857 2.5426 2.5426 2.6739 2.6739 3.6500 3.6500 3.6760 3.6760 5.8367 5.8367 6.2540 6.2540 7.1994 7.1994 8.2619 8.2619 8.6961 8.6961 8.7379 8.7379 9.1024 9.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150-1.1902 ( 4018 PWs) bands (ev): -9.5234 -9.5234 -9.3846 -9.3846 1.4320 1.4320 1.8677 1.8677 2.2805 2.2805 2.4122 2.4122 3.6575 3.6575 3.7201 3.7201 5.8076 5.8076 6.2604 6.2604 7.0793 7.0793 8.2159 8.2159 8.4911 8.4911 8.9402 8.9402 9.5217 9.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150-0.7935 ( 4009 PWs) bands (ev): -9.3350 -9.3350 -9.2229 -9.2229 1.3468 1.3468 1.4837 1.4837 2.0036 2.0036 2.4481 2.4481 3.1663 3.1663 3.2694 3.2694 5.9062 5.9062 6.3724 6.3724 6.8342 6.8342 8.3997 8.3997 8.7448 8.7448 9.1673 9.1673 9.4945 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-2.0150-0.3967 ( 3995 PWs) bands (ev): -9.1268 -9.1268 -9.0602 -9.0602 1.1230 1.1230 1.2149 1.2149 2.0513 2.0513 2.3161 2.3161 2.5848 2.5848 2.6615 2.6615 6.0821 6.0821 6.6295 6.6295 6.7377 6.7377 8.6646 8.6646 9.1092 9.1092 9.1638 9.1638 9.6555 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675-0.1915 ( 3984 PWs) bands (ev): -9.0271 -9.0271 -8.9994 -8.9994 1.0686 1.0686 1.1687 1.1687 1.8910 1.8910 1.9884 1.9884 2.5020 2.5020 2.6198 2.6198 6.1057 6.1057 6.7552 6.7552 6.8234 6.8234 8.7189 8.7189 8.9765 8.9765 9.7336 9.7336 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675 0.2052 ( 3981 PWs) bands (ev): -9.0265 -9.0265 -9.0000 -9.0000 1.0594 1.0594 1.1785 1.1785 1.9072 1.9072 1.9926 1.9926 2.4944 2.4944 2.5998 2.5998 6.0975 6.0975 6.7577 6.7577 6.8426 6.8426 8.6703 8.6703 8.9769 8.9769 9.7633 9.7633 10.2192 10.2192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675 0.6020 ( 3988 PWs) bands (ev): -9.1230 -9.1230 -9.0604 -9.0604 0.8001 0.8001 0.9299 0.9299 2.1569 2.1569 2.4720 2.4720 2.8726 2.8726 3.0288 3.0288 5.8583 5.8583 6.5977 6.5977 6.8171 6.8171 8.2407 8.2407 8.7743 8.7743 10.1355 10.1355 10.2350 10.2350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675 0.9987 ( 4004 PWs) bands (ev): -9.2498 -9.2498 -9.1537 -9.1537 0.9499 0.9499 1.0947 1.0947 2.0250 2.0250 2.4845 2.4845 3.3452 3.3452 3.5120 3.5120 5.7597 5.7597 6.3681 6.3681 6.8813 6.8813 7.9404 7.9404 8.7795 8.7795 9.9207 9.9207 10.3660 10.3661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675-1.7784 ( 4011 PWs) bands (ev): -9.3359 -9.3359 -9.2219 -9.2219 1.3535 1.3535 1.4706 1.4706 1.9984 1.9984 2.4628 2.4628 3.1818 3.1818 3.2544 3.2544 5.8845 5.8845 6.3862 6.3862 6.8524 6.8524 8.3899 8.3899 8.7382 8.7382 9.1698 9.1698 9.4847 9.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675-1.3817 ( 4009 PWs) bands (ev): -9.3350 -9.3350 -9.2229 -9.2229 1.3468 1.3468 1.4837 1.4837 2.0036 2.0036 2.4481 2.4481 3.1663 3.1663 3.2694 3.2694 5.9062 5.9062 6.3724 6.3724 6.8342 6.8342 8.3997 8.3997 8.7448 8.7448 9.1673 9.1673 9.4945 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675-0.9850 ( 4009 PWs) bands (ev): -9.2481 -9.2481 -9.1555 -9.1555 0.9404 0.9404 1.1044 1.1044 2.0417 2.0417 2.4647 2.4647 3.3752 3.3752 3.4792 3.4792 5.8106 5.8106 6.3229 6.3229 6.8574 6.8574 7.9347 7.9347 8.8025 8.8025 10.0107 10.0107 10.3639 10.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6675-0.5882 ( 3988 PWs) bands (ev): -9.1222 -9.1222 -9.0612 -9.0612 0.7965 0.7965 0.9292 0.9292 2.1605 2.1605 2.4657 2.4657 2.8796 2.8796 3.0345 3.0345 5.8958 5.8958 6.5638 6.5638 6.7899 6.7899 8.2269 8.2269 8.8427 8.8427 10.0044 10.0045 10.2758 10.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200-0.3830 ( 3989 PWs) bands (ev): -9.1224 -9.1224 -9.0610 -9.0610 0.8117 0.8117 0.9109 0.9109 2.1555 2.1555 2.4801 2.4801 2.8744 2.8744 3.0314 3.0314 5.9086 5.9086 6.5643 6.5643 6.7937 6.7937 8.2320 8.2320 8.8486 8.8486 9.8264 9.8264 10.3560 10.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200 0.0137 ( 4006 PWs) bands (ev): -9.1271 -9.1271 -9.0599 -9.0599 1.1008 1.1008 1.2326 1.2326 2.0616 2.0616 2.3622 2.3622 2.5125 2.5125 2.6772 2.6772 6.1037 6.1037 6.6333 6.6333 6.7327 6.7327 8.7906 8.7906 8.9913 8.9913 9.2078 9.2078 9.4350 9.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200 0.4105 ( 3997 PWs) bands (ev): -9.1239 -9.1239 -9.0594 -9.0594 0.8297 0.8297 0.9003 0.9003 2.1471 2.1471 2.4993 2.4993 2.8549 2.8549 3.0206 3.0206 5.8421 5.8421 6.6189 6.6189 6.8613 6.8613 8.2659 8.2659 8.7092 8.7092 9.8950 9.8950 10.4124 10.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200 0.8072 ( 3991 PWs) bands (ev): -9.1201 -9.1201 -9.0596 -9.0596 0.6125 0.6125 0.7142 0.7142 2.1473 2.1473 2.4841 2.4841 3.2150 3.2150 3.4408 3.4408 5.6337 5.6337 6.7288 6.7288 6.7624 6.7624 7.8600 7.8600 8.8248 8.8248 10.6982 10.6982 10.9871 10.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2996 0.2996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200-1.9699 ( 3991 PWs) bands (ev): -9.1238 -9.1238 -9.0596 -9.0596 0.8101 0.8101 0.9230 0.9230 2.1517 2.1517 2.4841 2.4841 2.8631 2.8631 3.0219 3.0219 5.8303 5.8303 6.6212 6.6212 6.8530 6.8530 8.2592 8.2592 8.7095 8.7095 10.0970 10.0970 10.3135 10.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200-1.5732 ( 3995 PWs) bands (ev): -9.1268 -9.1268 -9.0602 -9.0602 1.1230 1.1230 1.2149 1.2149 2.0513 2.0513 2.3161 2.3161 2.5848 2.5848 2.6615 2.6615 6.0821 6.0821 6.6295 6.6295 6.7377 6.7377 8.6646 8.6646 9.1092 9.1092 9.1638 9.1638 9.6555 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200-1.1765 ( 3988 PWs) bands (ev): -9.1222 -9.1222 -9.0612 -9.0612 0.7965 0.7965 0.9292 0.9292 2.1605 2.1605 2.4657 2.4657 2.8796 2.8796 3.0345 3.0345 5.8958 5.8958 6.5638 6.5638 6.7899 6.7899 8.2269 8.2269 8.8427 8.8427 10.0044 10.0045 10.2758 10.2758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3200-0.7797 ( 3992 PWs) bands (ev): -9.1179 -9.1179 -9.0618 -9.0618 0.6013 0.6013 0.7090 0.7090 2.1804 2.1804 2.4786 2.4786 3.2691 3.2691 3.3812 3.3812 5.7346 5.7346 6.5970 6.5970 6.7208 6.7208 7.8560 7.8560 8.8906 8.8906 10.6743 10.6744 10.9872 10.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2968 0.7660 ( 3986 PWs) bands (ev): -9.1175 -9.1175 -9.0622 -9.0622 0.5991 0.5991 0.7079 0.7079 2.1875 2.1875 2.4771 2.4771 3.2905 3.2905 3.3587 3.3587 5.7602 5.7602 6.5589 6.5589 6.7187 6.7187 7.8551 7.8551 8.9049 8.9049 10.6942 10.6942 10.9846 10.9857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3800 0.3800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2968 1.1627 ( 3985 PWs) bands (ev): -9.1219 -9.1219 -9.0614 -9.0614 0.8006 0.8006 0.9219 0.9219 2.1599 2.1599 2.4689 2.4689 2.8808 2.8808 3.0352 3.0352 5.9185 5.9185 6.5469 6.5469 6.7814 6.7814 8.2236 8.2236 8.8757 8.8757 9.8841 9.8841 10.3160 10.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2968 1.5595 ( 3997 PWs) bands (ev): -9.1270 -9.1270 -9.0601 -9.0601 1.1111 1.1111 1.2245 1.2245 2.0566 2.0566 2.3355 2.3355 2.5513 2.5513 2.6702 2.6702 6.0934 6.0934 6.6312 6.6312 6.7349 6.7349 8.7136 8.7136 9.0651 9.0651 9.1829 9.1829 9.5401 9.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2968 1.9562 ( 4002 PWs) bands (ev): -9.1242 -9.1242 -9.0592 -9.0592 0.8223 0.8223 0.9108 0.9108 2.1477 2.1477 2.4955 2.4955 2.8554 2.8554 3.0188 3.0188 5.8244 5.8244 6.6274 6.6274 6.8733 6.8733 8.2710 8.2710 8.6818 8.6818 9.9911 9.9911 10.3896 10.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2968-0.8210 ( 4008 PWs) bands (ev): -9.1205 -9.1205 -9.0592 -9.0592 0.6149 0.6149 0.7153 0.7153 2.1407 2.1407 2.4849 2.4849 3.2070 3.2070 3.4498 3.4498 5.6161 5.6161 6.7317 6.7317 6.7926 6.7926 7.8607 7.8607 8.8118 8.8118 10.7462 10.7462 10.9266 10.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2889 0.2889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6442 0.5745 ( 3985 PWs) bands (ev): -9.1219 -9.1219 -9.0614 -9.0614 0.8006 0.8006 0.9219 0.9219 2.1599 2.1599 2.4689 2.4689 2.8808 2.8808 3.0352 3.0352 5.9185 5.9185 6.5469 6.5469 6.7814 6.7814 8.2236 8.2236 8.8757 8.8757 9.8841 9.8841 10.3160 10.3160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6442 0.9712 ( 4015 PWs) bands (ev): -9.2470 -9.2470 -9.1566 -9.1566 0.9454 0.9454 1.1044 1.1044 2.0351 2.0351 2.4614 2.4614 3.3934 3.3934 3.4599 3.4599 5.8465 5.8465 6.2941 6.2941 6.8538 6.8538 7.9373 7.9373 8.8137 8.8137 9.9976 9.9976 10.3496 10.3497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6442 1.3680 ( 4016 PWs) bands (ev): -9.3345 -9.3345 -9.2234 -9.2234 1.3427 1.3427 1.5054 1.5054 1.9853 1.9853 2.4512 2.4512 3.1432 3.1432 3.2810 3.2810 5.9359 5.9359 6.3541 6.3541 6.8265 6.8265 8.4201 8.4201 8.7470 8.7470 9.1409 9.1409 9.4769 9.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6442 1.7647 ( 4015 PWs) bands (ev): -9.3366 -9.3366 -9.2212 -9.2212 1.3567 1.3567 1.4758 1.4758 1.9742 1.9742 2.4857 2.4857 3.1737 3.1737 3.2515 3.2515 5.8815 5.8815 6.3896 6.3896 6.8698 6.8698 8.3956 8.3956 8.7325 8.7325 9.1434 9.1434 9.4596 9.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6442-1.0124 ( 3998 PWs) bands (ev): -9.2512 -9.2512 -9.1523 -9.1523 0.9721 0.9721 1.0773 1.0773 1.9969 1.9969 2.5070 2.5070 3.3235 3.3235 3.5368 3.5368 5.7253 5.7253 6.4001 6.4001 6.9135 6.9135 7.9511 7.9511 8.7585 8.7585 9.8047 9.8047 10.3529 10.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6442-0.6157 ( 3991 PWs) bands (ev): -9.1238 -9.1238 -9.0596 -9.0596 0.8101 0.8101 0.9230 0.9230 2.1517 2.1517 2.4841 2.4841 2.8631 2.8631 3.0219 3.0219 5.8303 5.8303 6.6212 6.6212 6.8530 6.8530 8.2592 8.2592 8.7095 8.7095 10.0970 10.0970 10.3134 10.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6442-0.2190 ( 3985 PWs) bands (ev): -9.0259 -9.0259 -9.0007 -9.0007 1.0513 1.0513 1.1872 1.1872 1.9268 1.9268 1.9935 1.9935 2.4911 2.4911 2.5754 2.5754 6.0898 6.0898 6.7601 6.7601 6.8616 6.8616 8.6259 8.6259 8.9746 8.9746 9.7974 9.7974 10.3123 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.6442 0.1778 ( 3982 PWs) bands (ev): -9.0273 -9.0273 -8.9991 -8.9991 1.0729 1.0729 1.1641 1.1641 1.8849 1.8849 1.9861 1.9861 2.5060 2.5060 2.6272 2.6272 6.1092 6.1092 6.7541 6.7541 6.8153 6.8153 8.7410 8.7410 8.9749 8.9749 9.7229 9.7229 10.0988 10.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917 0.3830 ( 3997 PWs) bands (ev): -9.1270 -9.1270 -9.0601 -9.0601 1.1111 1.1111 1.2245 1.2245 2.0566 2.0566 2.3355 2.3355 2.5513 2.5513 2.6702 2.6702 6.0934 6.0934 6.6312 6.6312 6.7349 6.7349 8.7136 8.7136 9.0651 9.0651 9.1829 9.1829 9.5401 9.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917 0.7797 ( 4016 PWs) bands (ev): -9.3345 -9.3345 -9.2234 -9.2234 1.3427 1.3427 1.5054 1.5054 1.9853 1.9853 2.4512 2.4512 3.1432 3.1432 3.2810 3.2810 5.9359 5.9359 6.3541 6.3541 6.8265 6.8265 8.4201 8.4201 8.7470 8.7470 9.1409 9.1409 9.4769 9.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917 1.1765 ( 4032 PWs) bands (ev): -9.5232 -9.5232 -9.3848 -9.3848 1.4360 1.4360 1.8830 1.8830 2.2702 2.2702 2.3983 2.3983 3.6639 3.6639 3.7135 3.7135 5.8143 5.8143 6.2429 6.2429 7.0696 7.0696 8.2361 8.2361 8.4896 8.4896 9.0140 9.0140 9.5154 9.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917 1.5732 ( 4020 PWs) bands (ev): -9.5981 -9.5981 -9.4494 -9.4494 1.3599 1.3599 2.0203 2.0203 2.5418 2.5418 2.6637 2.6637 3.6322 3.6322 3.6910 3.6910 5.8170 5.8170 6.2608 6.2608 7.2017 7.2017 8.2815 8.2815 8.6560 8.6560 8.7788 8.7788 9.0862 9.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917-1.2039 ( 4025 PWs) bands (ev): -9.5247 -9.5247 -9.3832 -9.3832 1.4107 1.4107 1.8886 1.8886 2.2623 2.2623 2.4377 2.4377 3.6250 3.6250 3.7548 3.7548 5.7826 5.7826 6.2770 6.2770 7.1004 7.1004 8.1918 8.1918 8.4888 8.4888 8.9335 8.9335 9.5044 9.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917-0.8072 ( 4011 PWs) bands (ev): -9.3359 -9.3359 -9.2219 -9.2219 1.3535 1.3535 1.4706 1.4706 1.9984 1.9984 2.4628 2.4628 3.1818 3.1818 3.2544 3.2544 5.8845 5.8845 6.3862 6.3862 6.8524 6.8524 8.3899 8.3899 8.7382 8.7382 9.1698 9.1698 9.4847 9.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917-0.4105 ( 4006 PWs) bands (ev): -9.1268 -9.1268 -9.0603 -9.0603 1.1287 1.1287 1.2102 1.2102 2.0491 2.0491 2.3092 2.3092 2.5991 2.5991 2.6563 2.6563 6.0772 6.0772 6.6289 6.6289 6.7390 6.7390 8.6480 8.6480 9.1244 9.1244 9.1559 9.1559 9.7095 9.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.9917-0.0137 ( 3985 PWs) bands (ev): -9.0259 -9.0259 -9.0007 -9.0007 1.0513 1.0513 1.1872 1.1872 1.9268 1.9268 1.9935 1.9935 2.4911 2.4911 2.5754 2.5754 6.0898 6.0898 6.7601 6.7601 6.8616 6.8616 8.6259 8.6259 8.9746 8.9746 9.7974 9.7974 10.3123 10.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392 0.1915 ( 4002 PWs) bands (ev): -9.1242 -9.1242 -9.0592 -9.0592 0.8223 0.8223 0.9108 0.9108 2.1477 2.1477 2.4955 2.4955 2.8554 2.8554 3.0188 3.0188 5.8244 5.8244 6.6274 6.6274 6.8733 6.8733 8.2710 8.2710 8.6818 8.6818 9.9911 9.9911 10.3896 10.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392 0.5882 ( 4015 PWs) bands (ev): -9.3366 -9.3366 -9.2212 -9.2212 1.3567 1.3567 1.4758 1.4758 1.9742 1.9742 2.4857 2.4857 3.1737 3.1737 3.2515 3.2515 5.8815 5.8815 6.3896 6.3896 6.8698 6.8698 8.3956 8.3956 8.7325 8.7325 9.1434 9.1434 9.4596 9.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392 0.9850 ( 4020 PWs) bands (ev): -9.5981 -9.5981 -9.4494 -9.4494 1.3599 1.3599 2.0203 2.0203 2.5418 2.5418 2.6637 2.6637 3.6322 3.6322 3.6910 3.6910 5.8170 5.8170 6.2608 6.2608 7.2017 7.2017 8.2815 8.2815 8.6560 8.6560 8.7788 8.7788 9.0862 9.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392 1.3817 ( 4022 PWs) bands (ev): -9.7660 -9.7660 -9.6042 -9.6042 1.1622 1.1622 1.7939 1.7939 3.3167 3.3167 3.4185 3.4185 3.9764 3.9764 4.0046 4.0046 5.8169 5.8169 6.1203 6.1203 7.6373 7.6373 8.1275 8.1275 8.5531 8.5531 8.6340 8.6340 8.9659 8.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392-1.3954 ( 4026 PWs) bands (ev): -9.7657 -9.7657 -9.6046 -9.6046 1.1750 1.1750 1.7733 1.7733 3.3275 3.3275 3.4148 3.4148 3.9664 3.9664 4.0143 4.0143 5.8396 5.8396 6.1057 6.1057 7.6409 7.6409 8.1296 8.1296 8.5221 8.5221 8.6325 8.6325 8.9649 8.9649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392-0.9987 ( 4026 PWs) bands (ev): -9.5974 -9.5974 -9.4502 -9.4502 1.3785 1.3785 1.9857 1.9857 2.5426 2.5426 2.6739 2.6739 3.6500 3.6500 3.6760 3.6760 5.8367 5.8367 6.2540 6.2540 7.1994 7.1994 8.2619 8.2619 8.6961 8.6961 8.7379 8.7379 9.1024 9.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392-0.6020 ( 4011 PWs) bands (ev): -9.3359 -9.3359 -9.2219 -9.2219 1.3535 1.3535 1.4706 1.4706 1.9984 1.9984 2.4628 2.4628 3.1818 3.1818 3.2544 3.2544 5.8845 5.8845 6.3862 6.3862 6.8524 6.8524 8.3899 8.3899 8.7382 8.7382 9.1698 9.1698 9.4847 9.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.3392-0.2052 ( 3991 PWs) bands (ev): -9.1238 -9.1238 -9.0596 -9.0596 0.8101 0.8101 0.9230 0.9230 2.1517 2.1517 2.4841 2.4841 2.8631 2.8631 3.0219 3.0219 5.8303 5.8303 6.6212 6.6212 6.8530 6.8530 8.2592 8.2592 8.7095 8.7095 10.0970 10.0970 10.3135 10.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0931 1.5320 ( 4008 PWs) bands (ev): -9.1205 -9.1205 -9.0592 -9.0592 0.6149 0.6149 0.7153 0.7153 2.1407 2.1407 2.4849 2.4849 3.2070 3.2070 3.4498 3.4498 5.6161 5.6161 6.7317 6.7317 6.7926 6.7926 7.8607 7.8607 8.8118 8.8118 10.7462 10.7466 10.9266 10.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2889 0.2889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0931 1.9287 ( 3998 PWs) bands (ev): -9.2512 -9.2512 -9.1523 -9.1523 0.9721 0.9721 1.0773 1.0773 1.9969 1.9969 2.5070 2.5070 3.3235 3.3235 3.5368 3.5368 5.7253 5.7253 6.4001 6.4001 6.9135 6.9135 7.9511 7.9511 8.7585 8.7585 9.8047 9.8047 10.3529 10.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0931 2.3254 ( 4025 PWs) bands (ev): -9.5247 -9.5247 -9.3832 -9.3832 1.4107 1.4107 1.8886 1.8886 2.2623 2.2623 2.4377 2.4377 3.6250 3.6250 3.7548 3.7548 5.7826 5.7826 6.2770 6.2770 7.1004 7.1004 8.1918 8.1918 8.4888 8.4888 8.9335 8.9335 9.5044 9.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0931 2.7222 ( 4026 PWs) bands (ev): -9.7657 -9.7657 -9.6046 -9.6046 1.1750 1.1750 1.7733 1.7733 3.3275 3.3275 3.4148 3.4148 3.9664 3.9664 4.0143 4.0143 5.8396 5.8396 6.1057 6.1057 7.6409 7.6409 8.1296 8.1296 8.5221 8.5221 8.6325 8.6325 8.9649 8.9649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0931-0.0550 ( 4018 PWs) bands (ev): -9.8587 -9.8587 -9.6928 -9.6928 1.0568 1.0568 1.5859 1.5859 3.8770 3.8770 3.9152 3.9152 4.2104 4.2104 4.2564 4.2564 5.8624 5.8624 5.9464 5.9464 8.0139 8.0139 8.0584 8.0584 8.3911 8.3911 8.7394 8.7394 8.7814 8.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8484 ev ! total energy = -79.53998693 Ry Harris-Foulkes estimate = -79.53998694 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.19736735 Ry hartree contribution = 8.68093182 Ry xc contribution = -30.37805226 Ry ewald contribution = -64.04017331 Ry smearing contrib. (-TS) = -0.00006053 Ry convergence has been achieved in 12 iterations Writing output data file ZrBr.save init_run : 28.04s CPU 28.32s WALL ( 1 calls) electrons : 692.11s CPU 710.02s WALL ( 1 calls) Called by init_run: wfcinit : 27.88s CPU 28.07s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 591.77s CPU 608.54s WALL ( 12 calls) sum_band : 99.88s CPU 100.35s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.17s WALL ( 13 calls) newd : 0.06s CPU 0.07s WALL ( 13 calls) mix_rho : 0.09s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.46s WALL ( 6500 calls) cegterg : 587.90s CPU 591.15s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.45s WALL ( 3120 calls) addusdens : 0.04s CPU 0.05s WALL ( 12 calls) Called by *egterg: h_psi : 553.83s CPU 556.39s WALL ( 15671 calls) s_psi : 1.52s CPU 1.50s WALL ( 15671 calls) g_psi : 0.29s CPU 0.26s WALL ( 12291 calls) cdiaghg : 46.26s CPU 47.08s WALL ( 15411 calls) cegterg:over : 4.29s CPU 4.17s WALL ( 12291 calls) cegterg:upda : 4.09s CPU 4.18s WALL ( 12291 calls) cegterg:last : 1.36s CPU 1.41s WALL ( 3292 calls) cdiaghg:chol : 2.82s CPU 2.80s WALL ( 15411 calls) cdiaghg:inve : 0.89s CPU 0.87s WALL ( 15411 calls) cdiaghg:para : 3.05s CPU 3.05s WALL ( 30822 calls) Called by h_psi: h_psi:vloc : 547.85s CPU 550.46s WALL ( 15671 calls) h_psi:vnl : 5.71s CPU 5.66s WALL ( 15671 calls) add_vuspsi : 2.45s CPU 2.46s WALL ( 15671 calls) General routines calbec : 4.03s CPU 4.04s WALL ( 18791 calls) fft : 0.26s CPU 0.30s WALL ( 387 calls) ffts : 0.07s CPU 0.07s WALL ( 100 calls) fftw : 605.65s CPU 609.22s WALL ( 1303148 calls) interpolate : 0.16s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 95.18s CPU 95.92s WALL ( 1303635 calls) PWSCF : 12m 7.37s CPU 12m49.90s WALL This run was terminated on: 16:17:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=