Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 19 6 541 393 80 Max 24 20 7 544 403 85 Sum 849 691 241 19527 14333 2967 bravais-lattice index = 14 lattice parameter (alat) = 10.3790 a.u. unit-cell volume = 512.1264 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 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)= 10.378953 celldm(2)= 1.000000 celldm(3)= 0.796387 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.818037 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.818037 0.575165 0.000000 ) a(3) = ( 0.000000 0.000000 0.796387 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.422266 -0.000000 ) b(2) = ( 0.000000 1.738631 -0.000000 ) b(3) = ( 0.000000 0.000000 1.255671 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 196 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.2092785), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.4185571), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.6278356), wk = 0.0026042 k( 5) = ( 0.0000000 0.2173289 -0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.2173289 0.2092785), wk = 0.0052083 k( 7) = ( 0.0000000 0.2173289 0.4185571), wk = 0.0052083 k( 8) = ( 0.0000000 0.2173289 -0.6278356), wk = 0.0052083 k( 9) = ( 0.0000000 0.4346579 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.4346579 0.2092785), wk = 0.0052083 k( 11) = ( 0.0000000 0.4346579 0.4185571), wk = 0.0052083 k( 12) = ( 0.0000000 0.4346579 -0.6278356), wk = 0.0052083 k( 13) = ( 0.0000000 0.6519868 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.6519868 0.2092785), wk = 0.0052083 k( 15) = ( 0.0000000 0.6519868 0.4185571), wk = 0.0052083 k( 16) = ( 0.0000000 0.6519868 -0.6278356), wk = 0.0052083 k( 17) = ( 0.0000000 -0.8693157 0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.8693157 0.2092785), wk = 0.0052083 k( 19) = ( 0.0000000 -0.8693157 0.4185571), wk = 0.0052083 k( 20) = ( 0.0000000 -0.8693157 -0.6278356), wk = 0.0026042 k( 21) = ( 0.1250000 0.1777832 -0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.1777832 0.2092785), wk = 0.0052083 k( 23) = ( 0.1250000 0.1777832 0.4185571), wk = 0.0052083 k( 24) = ( 0.1250000 0.1777832 -0.6278356), wk = 0.0052083 k( 25) = ( 0.1250000 0.3951121 -0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.3951121 0.2092785), wk = 0.0052083 k( 27) = ( 0.1250000 0.3951121 0.4185571), wk = 0.0052083 k( 28) = ( 0.1250000 0.3951121 -0.6278356), wk = 0.0052083 k( 29) = ( 0.1250000 0.6124411 -0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.6124411 0.2092785), wk = 0.0052083 k( 31) = ( 0.1250000 0.6124411 0.4185571), wk = 0.0052083 k( 32) = ( 0.1250000 0.6124411 -0.6278356), wk = 0.0052083 k( 33) = ( 0.1250000 0.8297700 -0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.8297700 0.2092785), wk = 0.0052083 k( 35) = ( 0.1250000 0.8297700 0.4185571), wk = 0.0052083 k( 36) = ( 0.1250000 0.8297700 -0.6278356), wk = 0.0052083 k( 37) = ( 0.1250000 -0.6915325 0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.6915325 0.2092785), wk = 0.0052083 k( 39) = ( 0.1250000 -0.6915325 0.4185571), wk = 0.0052083 k( 40) = ( 0.1250000 -0.6915325 -0.6278356), wk = 0.0052083 k( 41) = ( 0.1250000 -0.4742036 0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.4742036 0.2092785), wk = 0.0052083 k( 43) = ( 0.1250000 -0.4742036 0.4185571), wk = 0.0052083 k( 44) = ( 0.1250000 -0.4742036 -0.6278356), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2568747 0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2568747 0.2092785), wk = 0.0052083 k( 47) = ( 0.1250000 -0.2568747 0.4185571), wk = 0.0052083 k( 48) = ( 0.1250000 -0.2568747 -0.6278356), wk = 0.0052083 k( 49) = ( 0.1250000 -0.0395457 -0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.0395457 0.2092785), wk = 0.0052083 k( 51) = ( 0.1250000 -0.0395457 0.4185571), wk = 0.0052083 k( 52) = ( 0.1250000 -0.0395457 -0.6278356), wk = 0.0052083 k( 53) = ( 0.2500000 0.3555664 -0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.3555664 0.2092785), wk = 0.0052083 k( 55) = ( 0.2500000 0.3555664 0.4185571), wk = 0.0052083 k( 56) = ( 0.2500000 0.3555664 -0.6278356), wk = 0.0052083 k( 57) = ( 0.2500000 0.5728953 -0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.5728953 0.2092785), wk = 0.0052083 k( 59) = ( 0.2500000 0.5728953 0.4185571), wk = 0.0052083 k( 60) = ( 0.2500000 0.5728953 -0.6278356), wk = 0.0052083 k( 61) = ( 0.2500000 0.7902242 -0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.7902242 0.2092785), wk = 0.0052083 k( 63) = ( 0.2500000 0.7902242 0.4185571), wk = 0.0052083 k( 64) = ( 0.2500000 0.7902242 -0.6278356), wk = 0.0052083 k( 65) = ( 0.2500000 1.0075532 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 1.0075532 0.2092785), wk = 0.0052083 k( 67) = ( 0.2500000 1.0075532 0.4185571), wk = 0.0052083 k( 68) = ( 0.2500000 1.0075532 -0.6278356), wk = 0.0052083 k( 69) = ( 0.2500000 -0.5137493 0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.5137493 0.2092785), wk = 0.0052083 k( 71) = ( 0.2500000 -0.5137493 0.4185571), wk = 0.0052083 k( 72) = ( 0.2500000 -0.5137493 -0.6278356), wk = 0.0052083 k( 73) = ( 0.2500000 -0.2964204 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.2964204 0.2092785), wk = 0.0052083 k( 75) = ( 0.2500000 -0.2964204 0.4185571), wk = 0.0052083 k( 76) = ( 0.2500000 -0.2964204 -0.6278356), wk = 0.0052083 k( 77) = ( 0.2500000 -0.0790915 -0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.0790915 0.2092785), wk = 0.0052083 k( 79) = ( 0.2500000 -0.0790915 0.4185571), wk = 0.0052083 k( 80) = ( 0.2500000 -0.0790915 -0.6278356), wk = 0.0052083 k( 81) = ( 0.2500000 0.1382375 -0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 0.1382375 0.2092785), wk = 0.0052083 k( 83) = ( 0.2500000 0.1382375 0.4185571), wk = 0.0052083 k( 84) = ( 0.2500000 0.1382375 -0.6278356), wk = 0.0052083 k( 85) = ( 0.3750000 0.5333496 -0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 0.5333496 0.2092785), wk = 0.0052083 k( 87) = ( 0.3750000 0.5333496 0.4185571), wk = 0.0052083 k( 88) = ( 0.3750000 0.5333496 -0.6278356), wk = 0.0052083 k( 89) = ( 0.3750000 0.7506785 -0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.7506785 0.2092785), wk = 0.0052083 k( 91) = ( 0.3750000 0.7506785 0.4185571), wk = 0.0052083 k( 92) = ( 0.3750000 0.7506785 -0.6278356), wk = 0.0052083 k( 93) = ( 0.3750000 0.9680074 -0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.9680074 0.2092785), wk = 0.0052083 k( 95) = ( 0.3750000 0.9680074 0.4185571), wk = 0.0052083 k( 96) = ( 0.3750000 0.9680074 -0.6278356), wk = 0.0052083 k( 97) = ( 0.3750000 1.1853364 -0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 1.1853364 0.2092785), wk = 0.0052083 k( 99) = ( 0.3750000 1.1853364 0.4185571), wk = 0.0052083 k( 100) = ( 0.3750000 1.1853364 -0.6278356), wk = 0.0052083 k( 101) = ( 0.3750000 -0.3359661 0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.3359661 0.2092785), wk = 0.0052083 k( 103) = ( 0.3750000 -0.3359661 0.4185571), wk = 0.0052083 k( 104) = ( 0.3750000 -0.3359661 -0.6278356), wk = 0.0052083 k( 105) = ( 0.3750000 -0.1186372 -0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.1186372 0.2092785), wk = 0.0052083 k( 107) = ( 0.3750000 -0.1186372 0.4185571), wk = 0.0052083 k( 108) = ( 0.3750000 -0.1186372 -0.6278356), wk = 0.0052083 k( 109) = ( 0.3750000 0.0986917 -0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 0.0986917 0.2092785), wk = 0.0052083 k( 111) = ( 0.3750000 0.0986917 0.4185571), wk = 0.0052083 k( 112) = ( 0.3750000 0.0986917 -0.6278356), wk = 0.0052083 k( 113) = ( 0.3750000 0.3160207 -0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 0.3160207 0.2092785), wk = 0.0052083 k( 115) = ( 0.3750000 0.3160207 0.4185571), wk = 0.0052083 k( 116) = ( 0.3750000 0.3160207 -0.6278356), wk = 0.0052083 k( 117) = ( -0.5000000 -0.7111328 0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 -0.7111328 0.2092785), wk = 0.0052083 k( 119) = ( -0.5000000 -0.7111328 0.4185571), wk = 0.0052083 k( 120) = ( -0.5000000 -0.7111328 -0.6278356), wk = 0.0026042 k( 121) = ( -0.5000000 -0.4938038 0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 -0.4938038 0.2092785), wk = 0.0052083 k( 123) = ( -0.5000000 -0.4938038 0.4185571), wk = 0.0052083 k( 124) = ( -0.5000000 -0.4938038 -0.6278356), wk = 0.0052083 k( 125) = ( -0.5000000 -0.2764749 0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 -0.2764749 0.2092785), wk = 0.0052083 k( 127) = ( -0.5000000 -0.2764749 0.4185571), wk = 0.0052083 k( 128) = ( -0.5000000 -0.2764749 -0.6278356), wk = 0.0052083 k( 129) = ( -0.5000000 -0.0591460 0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 -0.0591460 0.2092785), wk = 0.0052083 k( 131) = ( -0.5000000 -0.0591460 0.4185571), wk = 0.0052083 k( 132) = ( -0.5000000 -0.0591460 -0.6278356), wk = 0.0052083 k( 133) = ( -0.5000000 -1.5804485 0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -1.5804485 0.2092785), wk = 0.0052083 k( 135) = ( -0.5000000 -1.5804485 0.4185571), wk = 0.0052083 k( 136) = ( -0.5000000 -1.5804485 -0.6278356), wk = 0.0026042 k( 137) = ( 0.0000000 -0.2173289 0.2092785), wk = 0.0052083 k( 138) = ( 0.0000000 -0.2173289 0.4185571), wk = 0.0052083 k( 139) = ( 0.0000000 -0.4346579 0.2092785), wk = 0.0052083 k( 140) = ( 0.0000000 -0.4346579 0.4185571), wk = 0.0052083 k( 141) = ( 0.0000000 -0.6519868 0.2092785), wk = 0.0052083 k( 142) = ( 0.0000000 -0.6519868 0.4185571), wk = 0.0052083 k( 143) = ( -0.1250000 -0.1777832 0.2092785), wk = 0.0052083 k( 144) = ( -0.1250000 -0.1777832 0.4185571), wk = 0.0052083 k( 145) = ( -0.1250000 -0.3951121 0.2092785), wk = 0.0052083 k( 146) = ( -0.1250000 -0.3951121 0.4185571), wk = 0.0052083 k( 147) = ( -0.1250000 -0.6124411 0.2092785), wk = 0.0052083 k( 148) = ( -0.1250000 -0.6124411 0.4185571), wk = 0.0052083 k( 149) = ( -0.1250000 -0.8297700 0.2092785), wk = 0.0052083 k( 150) = ( -0.1250000 -0.8297700 0.4185571), wk = 0.0052083 k( 151) = ( -0.1250000 0.6915325 0.2092785), wk = 0.0052083 k( 152) = ( -0.1250000 0.6915325 0.4185571), wk = 0.0052083 k( 153) = ( -0.1250000 0.4742036 0.2092785), wk = 0.0052083 k( 154) = ( -0.1250000 0.4742036 0.4185571), wk = 0.0052083 k( 155) = ( -0.1250000 0.2568747 0.2092785), wk = 0.0052083 k( 156) = ( -0.1250000 0.2568747 0.4185571), wk = 0.0052083 k( 157) = ( -0.1250000 0.0395457 0.2092785), wk = 0.0052083 k( 158) = ( -0.1250000 0.0395457 0.4185571), wk = 0.0052083 k( 159) = ( -0.2500000 -0.3555664 0.2092785), wk = 0.0052083 k( 160) = ( -0.2500000 -0.3555664 0.4185571), wk = 0.0052083 k( 161) = ( -0.2500000 -0.5728953 0.2092785), wk = 0.0052083 k( 162) = ( -0.2500000 -0.5728953 0.4185571), wk = 0.0052083 k( 163) = ( -0.2500000 -0.7902242 0.2092785), wk = 0.0052083 k( 164) = ( -0.2500000 -0.7902242 0.4185571), wk = 0.0052083 k( 165) = ( -0.2500000 -1.0075532 0.2092785), wk = 0.0052083 k( 166) = ( -0.2500000 -1.0075532 0.4185571), wk = 0.0052083 k( 167) = ( -0.2500000 0.5137493 0.2092785), wk = 0.0052083 k( 168) = ( -0.2500000 0.5137493 0.4185571), wk = 0.0052083 k( 169) = ( -0.2500000 0.2964204 0.2092785), wk = 0.0052083 k( 170) = ( -0.2500000 0.2964204 0.4185571), wk = 0.0052083 k( 171) = ( -0.2500000 0.0790915 0.2092785), wk = 0.0052083 k( 172) = ( -0.2500000 0.0790915 0.4185571), wk = 0.0052083 k( 173) = ( -0.2500000 -0.1382375 0.2092785), wk = 0.0052083 k( 174) = ( -0.2500000 -0.1382375 0.4185571), wk = 0.0052083 k( 175) = ( -0.3750000 -0.5333496 0.2092785), wk = 0.0052083 k( 176) = ( -0.3750000 -0.5333496 0.4185571), wk = 0.0052083 k( 177) = ( -0.3750000 -0.7506785 0.2092785), wk = 0.0052083 k( 178) = ( -0.3750000 -0.7506785 0.4185571), wk = 0.0052083 k( 179) = ( -0.3750000 -0.9680074 0.2092785), wk = 0.0052083 k( 180) = ( -0.3750000 -0.9680074 0.4185571), wk = 0.0052083 k( 181) = ( -0.3750000 -1.1853364 0.2092785), wk = 0.0052083 k( 182) = ( -0.3750000 -1.1853364 0.4185571), wk = 0.0052083 k( 183) = ( -0.3750000 0.3359661 0.2092785), wk = 0.0052083 k( 184) = ( -0.3750000 0.3359661 0.4185571), wk = 0.0052083 k( 185) = ( -0.3750000 0.1186372 0.2092785), wk = 0.0052083 k( 186) = ( -0.3750000 0.1186372 0.4185571), wk = 0.0052083 k( 187) = ( -0.3750000 -0.0986917 0.2092785), wk = 0.0052083 k( 188) = ( -0.3750000 -0.0986917 0.4185571), wk = 0.0052083 k( 189) = ( -0.3750000 -0.3160207 0.2092785), wk = 0.0052083 k( 190) = ( -0.3750000 -0.3160207 0.4185571), wk = 0.0052083 k( 191) = ( 0.5000000 0.4938038 0.2092785), wk = 0.0052083 k( 192) = ( 0.5000000 0.4938038 0.4185571), wk = 0.0052083 k( 193) = ( 0.5000000 0.2764749 0.2092785), wk = 0.0052083 k( 194) = ( 0.5000000 0.2764749 0.4185571), wk = 0.0052083 k( 195) = ( 0.5000000 0.0591460 0.2092785), wk = 0.0052083 k( 196) = ( 0.5000000 0.0591460 0.4185571), wk = 0.0052083 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0052083 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0052083 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0052083 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0052083 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0052083 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0052083 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0052083 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 21) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0052083 k( 23) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0052083 k( 24) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0052083 k( 25) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0052083 k( 27) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0052083 k( 28) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0052083 k( 29) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0052083 k( 31) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0052083 k( 32) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0052083 k( 33) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0052083 k( 35) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0052083 k( 36) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0052083 k( 37) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0052083 k( 39) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0052083 k( 40) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0052083 k( 41) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.3750000 0.1666667), wk = 0.0052083 k( 43) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0052083 k( 44) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2500000 0.1666667), wk = 0.0052083 k( 47) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0052083 k( 48) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0052083 k( 49) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.1250000 0.1666667), wk = 0.0052083 k( 51) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0052083 k( 52) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0052083 k( 53) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0052083 k( 55) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0052083 k( 56) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0052083 k( 57) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.1250000 0.1666667), wk = 0.0052083 k( 59) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0052083 k( 60) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0052083 k( 61) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0052083 k( 63) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0052083 k( 64) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0052083 k( 65) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0052083 k( 67) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0052083 k( 68) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0052083 k( 69) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0052083 k( 71) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0052083 k( 72) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0052083 k( 73) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.3750000 0.1666667), wk = 0.0052083 k( 75) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0052083 k( 76) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0052083 k( 77) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0052083 k( 79) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0052083 k( 80) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0052083 k( 81) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 -0.1250000 0.1666667), wk = 0.0052083 k( 83) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0052083 k( 84) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0052083 k( 85) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 0.0000000 0.1666667), wk = 0.0052083 k( 87) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0052083 k( 88) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0052083 k( 89) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.1250000 0.1666667), wk = 0.0052083 k( 91) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0052083 k( 92) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0052083 k( 93) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.2500000 0.1666667), wk = 0.0052083 k( 95) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0052083 k( 96) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0052083 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0052083 k( 99) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0052083 k( 100) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0052083 k( 101) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0052083 k( 103) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0052083 k( 104) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0052083 k( 105) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.3750000 0.1666667), wk = 0.0052083 k( 107) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0052083 k( 108) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0052083 k( 109) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 -0.2500000 0.1666667), wk = 0.0052083 k( 111) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0052083 k( 112) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0052083 k( 113) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 -0.1250000 0.1666667), wk = 0.0052083 k( 115) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0052083 k( 116) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0052083 k( 117) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0052083 k( 119) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0052083 k( 120) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0026042 k( 121) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 0.1250000 0.1666667), wk = 0.0052083 k( 123) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0052083 k( 124) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 125) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0052083 k( 127) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0052083 k( 128) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 129) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 0.3750000 0.1666667), wk = 0.0052083 k( 131) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0052083 k( 132) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 133) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 135) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 136) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 137) = ( 0.0000000 -0.1250000 0.1666667), wk = 0.0052083 k( 138) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0052083 k( 139) = ( 0.0000000 -0.2500000 0.1666667), wk = 0.0052083 k( 140) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0052083 k( 141) = ( 0.0000000 -0.3750000 0.1666667), wk = 0.0052083 k( 142) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0052083 k( 143) = ( -0.1250000 -0.0000000 0.1666667), wk = 0.0052083 k( 144) = ( -0.1250000 -0.0000000 0.3333333), wk = 0.0052083 k( 145) = ( -0.1250000 -0.1250000 0.1666667), wk = 0.0052083 k( 146) = ( -0.1250000 -0.1250000 0.3333333), wk = 0.0052083 k( 147) = ( -0.1250000 -0.2500000 0.1666667), wk = 0.0052083 k( 148) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0052083 k( 149) = ( -0.1250000 -0.3750000 0.1666667), wk = 0.0052083 k( 150) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0052083 k( 151) = ( -0.1250000 0.5000000 0.1666667), wk = 0.0052083 k( 152) = ( -0.1250000 0.5000000 0.3333333), wk = 0.0052083 k( 153) = ( -0.1250000 0.3750000 0.1666667), wk = 0.0052083 k( 154) = ( -0.1250000 0.3750000 0.3333333), wk = 0.0052083 k( 155) = ( -0.1250000 0.2500000 0.1666667), wk = 0.0052083 k( 156) = ( -0.1250000 0.2500000 0.3333333), wk = 0.0052083 k( 157) = ( -0.1250000 0.1250000 0.1666667), wk = 0.0052083 k( 158) = ( -0.1250000 0.1250000 0.3333333), wk = 0.0052083 k( 159) = ( -0.2500000 -0.0000000 0.1666667), wk = 0.0052083 k( 160) = ( -0.2500000 -0.0000000 0.3333333), wk = 0.0052083 k( 161) = ( -0.2500000 -0.1250000 0.1666667), wk = 0.0052083 k( 162) = ( -0.2500000 -0.1250000 0.3333333), wk = 0.0052083 k( 163) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0052083 k( 164) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0052083 k( 165) = ( -0.2500000 -0.3750000 0.1666667), wk = 0.0052083 k( 166) = ( -0.2500000 -0.3750000 0.3333333), wk = 0.0052083 k( 167) = ( -0.2500000 0.5000000 0.1666667), wk = 0.0052083 k( 168) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0052083 k( 169) = ( -0.2500000 0.3750000 0.1666667), wk = 0.0052083 k( 170) = ( -0.2500000 0.3750000 0.3333333), wk = 0.0052083 k( 171) = ( -0.2500000 0.2500000 0.1666667), wk = 0.0052083 k( 172) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0052083 k( 173) = ( -0.2500000 0.1250000 0.1666667), wk = 0.0052083 k( 174) = ( -0.2500000 0.1250000 0.3333333), wk = 0.0052083 k( 175) = ( -0.3750000 0.0000000 0.1666667), wk = 0.0052083 k( 176) = ( -0.3750000 0.0000000 0.3333333), wk = 0.0052083 k( 177) = ( -0.3750000 -0.1250000 0.1666667), wk = 0.0052083 k( 178) = ( -0.3750000 -0.1250000 0.3333333), wk = 0.0052083 k( 179) = ( -0.3750000 -0.2500000 0.1666667), wk = 0.0052083 k( 180) = ( -0.3750000 -0.2500000 0.3333333), wk = 0.0052083 k( 181) = ( -0.3750000 -0.3750000 0.1666667), wk = 0.0052083 k( 182) = ( -0.3750000 -0.3750000 0.3333333), wk = 0.0052083 k( 183) = ( -0.3750000 0.5000000 0.1666667), wk = 0.0052083 k( 184) = ( -0.3750000 0.5000000 0.3333333), wk = 0.0052083 k( 185) = ( -0.3750000 0.3750000 0.1666667), wk = 0.0052083 k( 186) = ( -0.3750000 0.3750000 0.3333333), wk = 0.0052083 k( 187) = ( -0.3750000 0.2500000 0.1666667), wk = 0.0052083 k( 188) = ( -0.3750000 0.2500000 0.3333333), wk = 0.0052083 k( 189) = ( -0.3750000 0.1250000 0.1666667), wk = 0.0052083 k( 190) = ( -0.3750000 0.1250000 0.3333333), wk = 0.0052083 k( 191) = ( 0.5000000 -0.1250000 0.1666667), wk = 0.0052083 k( 192) = ( 0.5000000 -0.1250000 0.3333333), wk = 0.0052083 k( 193) = ( 0.5000000 -0.2500000 0.1666667), wk = 0.0052083 k( 194) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0052083 k( 195) = ( 0.5000000 -0.3750000 0.1666667), wk = 0.0052083 k( 196) = ( 0.5000000 -0.3750000 0.3333333), wk = 0.0052083 Dense grid: 19527 G-vectors FFT dimensions: ( 45, 45, 36) Smooth grid: 14333 G-vectors FFT dimensions: ( 40, 40, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 116, 28) NL pseudopotentials 0.12 Mb ( 58, 136) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 116, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 19.99937, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 21.9 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.5 secs total energy = -56.17081400 Ry Harris-Foulkes estimate = -56.18148456 Ry estimated scf accuracy < 0.05373497 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.3 secs total energy = -56.17244103 Ry Harris-Foulkes estimate = -56.17277231 Ry estimated scf accuracy < 0.00310241 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.5 total cpu time spent up to now is 34.3 secs total energy = -56.17269974 Ry Harris-Foulkes estimate = -56.17270949 Ry estimated scf accuracy < 0.00004854 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 3.3 total cpu time spent up to now is 44.3 secs total energy = -56.17272645 Ry Harris-Foulkes estimate = -56.17273235 Ry estimated scf accuracy < 0.00001037 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -56.17272915 Ry Harris-Foulkes estimate = -56.17273010 Ry estimated scf accuracy < 0.00000213 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.8 secs total energy = -56.17272959 Ry Harris-Foulkes estimate = -56.17272959 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 67.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1777 PWs) bands (ev): -8.1241 -8.1241 -5.1897 -5.1897 -1.7339 -1.7339 0.6785 0.6785 2.8088 2.8088 2.9692 2.9692 3.6931 3.6931 4.7744 4.7744 5.0554 5.0554 6.2829 6.2829 8.2729 8.2729 8.8238 8.8238 9.5256 9.5256 10.8036 10.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2093 ( 1779 PWs) bands (ev): -7.9655 -7.9655 -5.3986 -5.3986 -1.8469 -1.8469 0.5980 0.5980 2.2230 2.2230 3.4700 3.4700 3.8073 3.8073 5.0185 5.0185 5.3630 5.3630 5.8320 5.8320 8.8103 8.8103 9.3375 9.3375 9.4499 9.4500 10.4686 10.4686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4186 ( 1794 PWs) bands (ev): -7.5061 -7.5061 -6.0115 -6.0115 -1.7275 -1.7275 -0.1270 -0.1270 2.0988 2.0988 3.9304 3.9304 4.1173 4.1173 4.8604 4.8604 5.0139 5.0139 7.0170 7.0170 8.8364 8.8364 9.1774 9.1774 10.0810 10.0810 10.9905 10.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6278 ( 1796 PWs) bands (ev): -6.8058 -6.8058 -6.8058 -6.8058 -1.0968 -1.0968 -1.0968 -1.0968 2.8296 2.8296 2.8296 2.8296 4.5238 4.5238 4.5238 4.5238 6.4745 6.4745 6.4745 6.4745 9.0638 9.0638 9.0638 9.0638 10.2398 10.2398 10.2398 10.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.0000 ( 1789 PWs) bands (ev): -7.9289 -7.9289 -5.0208 -5.0208 -1.8555 -1.8555 0.8666 0.8666 2.3855 2.3855 2.8537 2.8537 2.9722 2.9722 4.5484 4.5484 4.8607 4.8607 6.4430 6.4430 8.4795 8.4796 9.9389 9.9389 10.1498 10.1498 10.8377 10.8377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 0.2093 ( 1784 PWs) bands (ev): -7.7717 -7.7717 -5.2294 -5.2294 -1.9086 -1.9086 0.7174 0.7174 2.0958 2.0958 2.5809 2.5809 3.9443 3.9443 4.0340 4.0340 5.5580 5.5580 5.8376 5.8376 9.3058 9.3058 9.7367 9.7367 10.1673 10.1673 10.7949 10.7949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173 0.4186 ( 1783 PWs) bands (ev): -7.3163 -7.3163 -5.8376 -5.8376 -1.7217 -1.7217 -0.0999 -0.0999 2.2623 2.2623 2.7977 2.7977 3.6794 3.6794 4.2007 4.2007 5.4056 5.4056 6.4081 6.4081 9.6418 9.6418 10.0838 10.0838 10.3502 10.3502 10.7507 10.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2173-0.6278 ( 1784 PWs) bands (ev): -6.6236 -6.6236 -6.6230 -6.6230 -1.0703 -1.0703 -1.0690 -1.0690 3.0130 3.0130 3.0164 3.0164 3.2929 3.2929 3.2954 3.2954 6.3045 6.3045 6.3057 6.3057 9.6395 9.6395 9.6430 9.6430 10.9038 10.9038 10.9042 10.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4347-0.0000 ( 1803 PWs) bands (ev): -7.3497 -7.3497 -4.5128 -4.5128 -2.4762 -2.4762 0.7748 0.7748 1.4032 1.4032 1.9759 1.9759 3.4083 3.4083 4.3959 4.3959 5.0299 5.0299 6.4329 6.4329 8.3830 8.3830 9.2704 9.2704 10.1031 10.1031 10.3834 10.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4347 0.2093 ( 1789 PWs) bands (ev): -7.1972 -7.1972 -4.7337 -4.7337 -2.3462 -2.3462 0.4197 0.4197 1.4735 1.4735 1.8107 1.8107 3.5461 3.5461 4.2475 4.2475 5.2772 5.2772 5.9144 5.9144 8.7247 8.7247 9.3478 9.3478 9.9324 9.9324 11.0203 11.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4347 0.4186 ( 1795 PWs) bands (ev): -6.7571 -6.7571 -5.3359 -5.3359 -1.9152 -1.9152 -0.3228 -0.3228 1.3703 1.3703 2.0510 2.0510 3.0192 3.0192 4.4708 4.4708 5.1354 5.1354 5.4511 5.4511 9.0618 9.0618 10.1797 10.1797 10.8420 10.8420 11.9419 11.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4347-0.6278 ( 1784 PWs) bands (ev): -6.0913 -6.0913 -6.0900 -6.0900 -1.1937 -1.1937 -1.1919 -1.1919 1.6880 1.6880 1.6886 1.6886 3.5577 3.5577 3.5662 3.5662 5.2620 5.2620 5.2731 5.2731 10.2645 10.2645 10.2667 10.2667 11.4520 11.4520 11.4575 11.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6520-0.0000 ( 1797 PWs) bands (ev): -6.4089 -6.4089 -3.7349 -3.7349 -3.6632 -3.6632 -0.9659 -0.9659 2.0205 2.0205 2.1387 2.1387 3.9431 3.9431 4.5436 4.5436 4.9588 4.9588 5.7380 5.7380 7.9256 7.9256 8.8997 8.8997 9.1148 9.1148 10.0841 10.0842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6520 0.2093 ( 1799 PWs) bands (ev): -6.2688 -6.2688 -4.1283 -4.1283 -3.2443 -3.2443 -1.0635 -1.0635 1.4688 1.4688 2.2414 2.2414 3.7650 3.7650 4.2364 4.2364 4.6425 4.6425 5.9848 5.9848 8.4671 8.4671 8.9338 8.9338 9.5152 9.5152 10.1420 10.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6520 0.4186 ( 1794 PWs) bands (ev): -5.8701 -5.8701 -4.6571 -4.6571 -2.6772 -2.6772 -1.4180 -1.4180 1.1177 1.1177 1.9841 1.9841 2.9630 2.9630 3.8185 3.8185 4.6920 4.6920 5.8357 5.8357 9.2545 9.2545 9.6049 9.6049 10.5671 10.5671 11.0388 11.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6520-0.6278 ( 1790 PWs) bands (ev): -5.2879 -5.2879 -5.2854 -5.2854 -2.0189 -2.0189 -2.0174 -2.0174 1.3653 1.3653 1.3689 1.3689 3.1542 3.1542 3.1646 3.1646 5.1854 5.1854 5.2040 5.2040 10.0163 10.0163 10.0231 10.0231 11.0963 11.0963 11.1004 11.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8693 0.0000 ( 1796 PWs) bands (ev): -5.1599 -5.1599 -5.1599 -5.1599 -2.4742 -2.4742 -2.4742 -2.4742 2.4342 2.4342 2.4342 2.4342 4.3762 4.3762 4.3762 4.3762 4.9811 4.9811 4.9811 4.9811 8.4299 8.4299 8.4299 8.4299 8.8288 8.8288 8.8288 8.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8693 0.2093 ( 1790 PWs) bands (ev): -5.0633 -5.0633 -5.0618 -5.0618 -2.5128 -2.5128 -2.5107 -2.5107 2.1094 2.1094 2.1208 2.1208 3.7713 3.7713 3.7850 3.7850 5.3306 5.3306 5.3496 5.3496 8.5463 8.5463 8.5556 8.5556 9.9931 9.9931 9.9944 9.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8693 0.4186 ( 1800 PWs) bands (ev): -4.8356 -4.8356 -4.8324 -4.8324 -2.6483 -2.6483 -2.6454 -2.6454 1.7974 1.7974 1.8126 1.8126 2.8388 2.8388 2.8531 2.8531 5.5664 5.5664 5.5861 5.5861 9.4412 9.4412 9.4561 9.4561 10.3587 10.3587 10.3613 10.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8693-0.6278 ( 1808 PWs) bands (ev): -4.6962 -4.6962 -4.6920 -4.6920 -2.7574 -2.7574 -2.7547 -2.7547 2.0099 2.0099 2.0306 2.0306 2.1222 2.1222 2.1312 2.1312 5.6779 5.6779 5.6969 5.6969 9.2165 9.2165 9.2256 9.2256 11.6745 11.6745 11.6800 11.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.0000 ( 1789 PWs) bands (ev): -7.9289 -7.9289 -5.0208 -5.0208 -1.8555 -1.8555 0.8666 0.8666 2.3855 2.3855 2.8537 2.8537 2.9722 2.9722 4.5484 4.5484 4.8607 4.8607 6.4430 6.4430 8.4796 8.4796 9.9389 9.9389 10.1498 10.1498 10.8377 10.8377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778 0.2093 ( 1784 PWs) bands (ev): -7.7717 -7.7717 -5.2294 -5.2294 -1.9086 -1.9086 0.7174 0.7174 2.0958 2.0958 2.5809 2.5809 3.9443 3.9443 4.0340 4.0340 5.5580 5.5580 5.8376 5.8376 9.3058 9.3058 9.7367 9.7367 10.1673 10.1673 10.7949 10.7949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778 0.4186 ( 1783 PWs) bands (ev): -7.3163 -7.3163 -5.8376 -5.8376 -1.7217 -1.7217 -0.0999 -0.0999 2.2623 2.2623 2.7977 2.7977 3.6794 3.6794 4.2007 4.2007 5.4056 5.4056 6.4081 6.4081 9.6418 9.6418 10.0838 10.0838 10.3502 10.3502 10.7507 10.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.6278 ( 1784 PWs) bands (ev): -6.6236 -6.6236 -6.6230 -6.6230 -1.0703 -1.0703 -1.0690 -1.0690 3.0130 3.0130 3.0164 3.0164 3.2929 3.2929 3.2954 3.2954 6.3045 6.3045 6.3057 6.3057 9.6395 9.6395 9.6430 9.6430 10.9038 10.9038 10.9042 10.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3951-0.0000 ( 1792 PWs) bands (ev): -7.3813 -7.3813 -4.4258 -4.4258 -2.4702 -2.4702 0.7412 0.7412 1.3003 1.3003 1.9620 1.9620 3.4068 3.4068 4.5552 4.5552 5.0006 5.0006 6.3332 6.3332 8.6553 8.6553 8.9823 8.9823 9.9598 9.9598 10.2610 10.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3951 0.2093 ( 1791 PWs) bands (ev): -7.2277 -7.2277 -4.6786 -4.6786 -2.3092 -2.3092 0.4377 0.4377 1.5661 1.5661 1.5864 1.5864 3.6615 3.6615 4.2016 4.2016 5.2692 5.2692 5.7033 5.7033 9.0195 9.0195 9.0989 9.0989 9.9349 9.9349 10.9081 10.9081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3951 0.4186 ( 1786 PWs) bands (ev): -6.7833 -6.7833 -5.3270 -5.3270 -1.8341 -1.8341 -0.2524 -0.2524 1.4561 1.4561 2.0095 2.0095 2.8993 2.8993 4.2855 4.2855 5.0660 5.0660 5.3075 5.3075 8.9770 8.9770 10.4866 10.4866 10.8909 10.8909 12.1028 12.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3951-0.6278 ( 1790 PWs) bands (ev): -6.1071 -6.1071 -6.1058 -6.1058 -1.0995 -1.0995 -1.0979 -1.0979 1.7850 1.7850 1.7852 1.7852 3.2957 3.2957 3.3023 3.3023 5.1528 5.1528 5.1626 5.1626 10.2538 10.2538 10.2548 10.2548 11.8103 11.8103 11.8195 11.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124-0.0000 ( 1807 PWs) bands (ev): -6.4666 -6.4666 -3.6886 -3.6886 -3.5055 -3.5055 -1.0968 -1.0968 1.9666 1.9666 2.0141 2.0141 4.0002 4.0002 4.7207 4.7207 4.8063 4.8063 5.9147 5.9147 8.2082 8.2082 8.5774 8.5774 8.8726 8.8726 9.9040 9.9040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 0.2093 ( 1803 PWs) bands (ev): -6.3240 -6.3240 -4.0710 -4.0710 -3.1241 -3.1241 -1.1594 -1.1594 1.5887 1.5887 2.0374 2.0374 3.9436 3.9436 4.1692 4.1692 4.5002 4.5002 5.9227 5.9227 8.3463 8.3463 9.1887 9.1887 9.3948 9.3948 9.9538 9.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 0.4186 ( 1788 PWs) bands (ev): -5.9164 -5.9164 -4.6463 -4.6463 -2.5747 -2.5747 -1.4302 -1.4302 1.3143 1.3143 2.0589 2.0589 2.9145 2.9145 3.6352 3.6352 4.3559 4.3559 5.5362 5.5362 9.2258 9.2258 10.0859 10.0859 10.6965 10.6965 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124-0.6278 ( 1790 PWs) bands (ev): -5.3142 -5.3142 -5.3118 -5.3118 -1.9573 -1.9573 -1.9561 -1.9561 1.6085 1.6085 1.6135 1.6135 2.9377 2.9377 2.9479 2.9479 4.7828 4.7828 4.8015 4.8015 10.6107 10.6107 10.6122 10.6122 11.0774 11.0774 11.0871 11.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8298-0.0000 ( 1800 PWs) bands (ev): -5.2310 -5.2310 -5.0808 -5.0808 -2.6703 -2.6703 -2.2762 -2.2762 2.3434 2.3434 2.5071 2.5071 4.3673 4.3673 4.3715 4.3715 4.7327 4.7327 5.2908 5.2908 8.2917 8.2917 8.3872 8.3872 8.8691 8.8691 9.0173 9.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8298 0.2093 ( 1797 PWs) bands (ev): -5.1281 -5.1281 -4.9903 -4.9903 -2.6748 -2.6748 -2.3504 -2.3504 2.0154 2.0154 2.2460 2.2460 3.6273 3.6273 3.8236 3.8236 5.1373 5.1373 5.7064 5.7064 8.2798 8.2798 8.6326 8.6326 9.9335 9.9335 9.9693 9.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8298 0.4186 ( 1797 PWs) bands (ev): -4.8788 -4.8788 -4.7863 -4.7863 -2.7262 -2.7262 -2.5697 -2.5697 1.6268 1.6268 2.0407 2.0407 2.5838 2.5838 3.1093 3.1093 5.2395 5.2395 5.8231 5.8231 9.2178 9.2178 9.7618 9.7618 10.1971 10.1971 10.6622 10.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8298-0.6278 ( 1796 PWs) bands (ev): -4.6964 -4.6964 -4.6922 -4.6922 -2.7561 -2.7561 -2.7534 -2.7534 1.8082 1.8082 1.8160 1.8160 2.3800 2.3800 2.3844 2.3844 5.5490 5.5490 5.5679 5.5679 9.4609 9.4609 9.4697 9.4697 11.6698 11.6698 11.6757 11.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6915 0.0000 ( 1792 PWs) bands (ev): -6.3187 -6.3187 -3.8852 -3.8852 -3.7955 -3.7955 -0.7743 -0.7743 2.0199 2.0199 2.4033 2.4033 3.7567 3.7567 4.2904 4.2904 5.2791 5.2791 5.5826 5.5826 7.7998 7.7998 9.0936 9.0936 9.3314 9.3315 9.9364 9.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6915 0.2093 ( 1786 PWs) bands (ev): -6.1827 -6.1827 -4.2210 -4.2210 -3.3994 -3.3994 -0.9258 -0.9258 1.3943 1.3943 2.3631 2.3631 3.6091 3.6091 4.2236 4.2236 5.0611 5.0611 5.9568 5.9568 8.4984 8.4984 8.8123 8.8123 9.7912 9.7912 9.9797 9.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6915 0.4186 ( 1800 PWs) bands (ev): -5.7987 -5.7987 -4.6775 -4.6775 -2.8164 -2.8164 -1.4028 -1.4028 0.9244 0.9244 1.7710 1.7710 3.1573 3.1573 4.0699 4.0699 5.2535 5.2535 6.0740 6.0740 8.8923 8.8923 9.7615 9.7615 10.1790 10.1790 10.8510 10.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6915-0.6278 ( 1796 PWs) bands (ev): -5.2493 -5.2493 -5.2466 -5.2466 -2.1057 -2.1057 -2.1038 -2.1038 1.0965 1.0965 1.0987 1.0987 3.4646 3.4646 3.4758 3.4758 5.6985 5.6985 5.7189 5.7189 9.4560 9.4560 9.4661 9.4661 11.1017 11.1017 11.1037 11.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4742 0.0000 ( 1792 PWs) bands (ev): -7.2671 -7.2671 -4.7218 -4.7218 -2.4908 -2.4908 0.8691 0.8691 1.6732 1.6732 1.9890 1.9890 3.2940 3.2940 4.0932 4.0932 5.2704 5.2704 6.5929 6.5929 8.1081 8.1081 9.3701 9.3701 10.4220 10.4220 10.6799 10.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4742 0.2093 ( 1793 PWs) bands (ev): -7.1178 -7.1178 -4.8745 -4.8745 -2.4214 -2.4214 0.3959 0.3959 1.4278 1.4278 2.0794 2.0794 3.4474 3.4474 4.2870 4.2870 5.3955 5.3955 6.3066 6.3066 8.4483 8.4483 9.6499 9.6499 9.7577 9.7577 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4742 0.4186 ( 1791 PWs) bands (ev): -6.6892 -6.6892 -5.3630 -5.3630 -2.0915 -2.0915 -0.4840 -0.4840 1.2207 1.2207 2.0142 2.0142 3.4756 3.4756 4.7972 4.7972 5.3267 5.3267 5.8612 5.8612 9.2709 9.2709 9.6257 9.6257 10.5978 10.5978 11.3374 11.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4742-0.6278 ( 1778 PWs) bands (ev): -6.0521 -6.0521 -6.0507 -6.0507 -1.4075 -1.4075 -1.4054 -1.4054 1.5266 1.5266 1.5285 1.5285 4.1166 4.1166 4.1293 4.1293 5.5716 5.5716 5.5865 5.5865 10.1631 10.1631 10.1726 10.1726 10.8176 10.8176 10.8223 10.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2569 0.0000 ( 1783 PWs) bands (ev): -7.8673 -7.8673 -5.1824 -5.1824 -1.8287 -1.8287 1.0669 1.0669 2.2484 2.2484 2.8656 2.8656 2.9519 2.9519 4.4384 4.4384 4.9157 4.9157 6.8375 6.8375 8.5918 8.5918 9.8828 9.8828 10.0152 10.0152 10.9186 10.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2569 0.2093 ( 1787 PWs) bands (ev): -7.7123 -7.7123 -5.3407 -5.3407 -1.9666 -1.9666 0.7287 0.7287 2.1481 2.1481 2.5861 2.5861 3.9107 3.9107 4.1151 4.1151 5.7834 5.7834 6.0437 6.0437 9.0720 9.0720 9.8850 9.8850 10.1016 10.1016 10.8737 10.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2569 0.4186 ( 1778 PWs) bands (ev): -7.2652 -7.2652 -5.8593 -5.8593 -1.9084 -1.9084 -0.3168 -0.3168 2.5118 2.5118 2.9239 2.9239 3.6668 3.6668 4.6922 4.6922 5.4734 5.4734 6.4401 6.4401 9.6613 9.6613 9.9843 9.9843 10.3697 10.3697 10.7905 10.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2569-0.6278 ( 1790 PWs) bands (ev): -6.5936 -6.5936 -6.5930 -6.5930 -1.3151 -1.3151 -1.3137 -1.3137 3.1172 3.1172 3.1235 3.1235 3.6627 3.6627 3.6688 3.6688 6.3596 6.3596 6.3606 6.3606 9.7112 9.7112 9.7147 9.7147 10.8472 10.8472 10.8516 10.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0395-0.0000 ( 1789 PWs) bands (ev): -8.0916 -8.0916 -5.2775 -5.2775 -1.7132 -1.7132 0.7842 0.7842 2.8168 2.8168 2.8210 2.8210 3.6589 3.6589 4.7609 4.7609 5.1074 5.1074 6.5312 6.5312 8.4005 8.4005 8.7208 8.7208 9.6279 9.6279 10.7670 10.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0395 0.2093 ( 1775 PWs) bands (ev): -7.9342 -7.9342 -5.4585 -5.4585 -1.8848 -1.8848 0.6498 0.6498 2.1823 2.1823 3.5079 3.5079 3.7755 3.7755 5.0619 5.0619 5.6329 5.6329 5.7866 5.7866 8.8002 8.8002 9.3165 9.3165 9.4867 9.4867 10.4527 10.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0395 0.4186 ( 1777 PWs) bands (ev): -7.4789 -7.4789 -6.0228 -6.0228 -1.8439 -1.8439 -0.2514 -0.2514 2.3218 2.3218 4.0923 4.0923 4.2040 4.2040 4.8790 4.8790 5.0318 5.0318 6.9874 6.9874 8.8473 8.8473 9.1710 9.1710 10.1037 10.1037 10.7416 10.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0395-0.6278 ( 1794 PWs) bands (ev): -6.7897 -6.7897 -6.7897 -6.7897 -1.2461 -1.2461 -1.2461 -1.2461 3.1181 3.1181 3.1181 3.1181 4.5161 4.5161 4.5161 4.5161 6.4515 6.4515 6.4515 6.4515 9.0832 9.0832 9.0832 9.0832 10.2963 10.2963 10.2963 10.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3556-0.0000 ( 1803 PWs) bands (ev): -7.3497 -7.3497 -4.5128 -4.5128 -2.4762 -2.4762 0.7748 0.7748 1.4032 1.4032 1.9759 1.9759 3.4083 3.4083 4.3959 4.3959 5.0299 5.0299 6.4329 6.4329 8.3830 8.3830 9.2704 9.2704 10.1031 10.1031 10.3834 10.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3556 0.2093 ( 1789 PWs) bands (ev): -7.1972 -7.1972 -4.7337 -4.7337 -2.3462 -2.3462 0.4197 0.4197 1.4735 1.4735 1.8107 1.8107 3.5461 3.5461 4.2475 4.2475 5.2772 5.2772 5.9144 5.9144 8.7247 8.7247 9.3478 9.3478 9.9324 9.9324 11.0203 11.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3556 0.4186 ( 1795 PWs) bands (ev): -6.7571 -6.7571 -5.3359 -5.3359 -1.9152 -1.9152 -0.3228 -0.3228 1.3703 1.3703 2.0510 2.0510 3.0192 3.0192 4.4708 4.4708 5.1354 5.1354 5.4511 5.4511 9.0618 9.0618 10.1797 10.1797 10.8420 10.8420 11.9419 11.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3556-0.6278 ( 1784 PWs) bands (ev): -6.0913 -6.0913 -6.0900 -6.0900 -1.1937 -1.1937 -1.1919 -1.1919 1.6880 1.6880 1.6886 1.6886 3.5577 3.5577 3.5662 3.5662 5.2620 5.2620 5.2731 5.2731 10.2645 10.2645 10.2667 10.2667 11.4520 11.4520 11.4575 11.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5729-0.0000 ( 1807 PWs) bands (ev): -6.4666 -6.4666 -3.6886 -3.6886 -3.5055 -3.5055 -1.0968 -1.0968 1.9666 1.9666 2.0141 2.0141 4.0002 4.0002 4.7207 4.7207 4.8063 4.8063 5.9147 5.9147 8.2082 8.2082 8.5774 8.5774 8.8726 8.8726 9.9040 9.9041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5729 0.2093 ( 1803 PWs) bands (ev): -6.3240 -6.3240 -4.0710 -4.0710 -3.1241 -3.1241 -1.1594 -1.1594 1.5887 1.5887 2.0374 2.0374 3.9436 3.9436 4.1692 4.1692 4.5002 4.5002 5.9227 5.9227 8.3463 8.3463 9.1887 9.1887 9.3948 9.3948 9.9538 9.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5729 0.4186 ( 1788 PWs) bands (ev): -5.9164 -5.9164 -4.6463 -4.6463 -2.5747 -2.5747 -1.4302 -1.4302 1.3143 1.3143 2.0589 2.0589 2.9145 2.9145 3.6352 3.6352 4.3559 4.3559 5.5362 5.5362 9.2258 9.2258 10.0859 10.0859 10.6965 10.6965 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5729-0.6278 ( 1790 PWs) bands (ev): -5.3142 -5.3142 -5.3118 -5.3118 -1.9573 -1.9573 -1.9561 -1.9561 1.6085 1.6085 1.6135 1.6135 2.9377 2.9377 2.9479 2.9479 4.7828 4.7828 4.8015 4.8015 10.6107 10.6107 10.6122 10.6122 11.0774 11.0774 11.0871 11.0871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7902-0.0000 ( 1790 PWs) bands (ev): -5.2586 -5.2586 -5.0452 -5.0452 -2.7520 -2.7520 -2.1927 -2.1927 2.2997 2.2997 2.5329 2.5329 4.3511 4.3511 4.3648 4.3648 4.6615 4.6615 5.4322 5.4322 8.2694 8.2694 8.2961 8.2961 8.9772 8.9772 9.0361 9.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7902 0.2093 ( 1798 PWs) bands (ev): -5.1536 -5.1536 -4.9579 -4.9579 -2.7435 -2.7435 -2.2836 -2.2836 1.9815 1.9815 2.3132 2.3132 3.5471 3.5471 3.7951 3.7951 5.1028 5.1028 5.9188 5.9188 8.1360 8.1360 8.5325 8.5325 9.8767 9.8767 10.1564 10.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7902 0.4186 ( 1797 PWs) bands (ev): -4.8966 -4.8966 -4.7656 -4.7656 -2.7599 -2.7599 -2.5383 -2.5383 1.5656 1.5656 2.1634 2.1634 2.4790 2.4790 3.2091 3.2091 5.0963 5.0963 5.8713 5.8713 9.2162 9.2162 9.8363 9.8363 10.1482 10.1482 10.8414 10.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7902-0.6278 ( 1794 PWs) bands (ev): -4.6966 -4.6966 -4.6924 -4.6924 -2.7548 -2.7548 -2.7522 -2.7522 1.7135 1.7135 1.7203 1.7203 2.5252 2.5252 2.5313 2.5313 5.4232 5.4232 5.4421 5.4421 9.7384 9.7384 9.7471 9.7471 11.6584 11.6584 11.6655 11.6655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0076-0.0000 ( 1796 PWs) bands (ev): -6.2468 -6.2468 -4.0442 -4.0442 -3.8357 -3.8357 -0.6318 -0.6318 2.0070 2.0070 2.6411 2.6411 3.5446 3.5446 4.1186 4.1186 5.5080 5.5080 5.5399 5.5399 8.0632 8.0632 8.8708 8.8708 9.0166 9.0166 9.9604 9.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0076 0.2093 ( 1787 PWs) bands (ev): -6.1144 -6.1144 -4.2981 -4.2981 -3.4985 -3.4985 -0.8244 -0.8244 1.3564 1.3564 2.3809 2.3809 3.6042 3.6042 4.1264 4.1264 5.5517 5.5517 5.8426 5.8426 8.2796 8.2796 9.0445 9.0445 9.6238 9.6238 9.8198 9.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0076 0.4186 ( 1798 PWs) bands (ev): -5.7430 -5.7430 -4.6968 -4.6968 -2.9117 -2.9117 -1.3917 -1.3917 0.8125 0.8125 1.6151 1.6151 3.3573 3.3573 4.2088 4.2088 5.7867 5.7867 6.0984 6.0984 8.4496 8.4496 10.0536 10.0536 10.1857 10.1857 10.7705 10.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0076-0.6278 ( 1796 PWs) bands (ev): -5.2209 -5.2209 -5.2182 -5.2182 -2.1671 -2.1671 -2.1650 -2.1650 0.9377 0.9377 0.9391 0.9391 3.7072 3.7072 3.7195 3.7195 6.0002 6.0002 6.0232 6.0232 9.2510 9.2510 9.2645 9.2645 11.0441 11.0441 11.0443 11.0443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5137 0.0000 ( 1781 PWs) bands (ev): -7.1735 -7.1735 -4.9329 -4.9329 -2.5052 -2.5052 0.9907 0.9907 1.9570 1.9570 2.0336 2.0336 2.9862 2.9862 3.8694 3.8694 5.7892 5.7892 6.6873 6.6873 7.9902 7.9902 8.8610 8.8610 10.5469 10.5469 10.9854 10.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5137 0.2093 ( 1787 PWs) bands (ev): -7.0280 -7.0280 -5.0280 -5.0280 -2.4805 -2.4805 0.4029 0.4029 1.3321 1.3321 2.2654 2.2654 3.5799 3.5799 4.1486 4.1486 5.7671 5.7671 6.5577 6.5577 8.3248 8.3248 9.2303 9.2303 9.9741 9.9741 11.2972 11.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5137 0.4186 ( 1797 PWs) bands (ev): -6.6134 -6.6134 -5.4001 -5.4001 -2.2443 -2.2443 -0.6365 -0.6365 1.0892 1.0892 1.9692 1.9692 4.0123 4.0123 4.9653 4.9653 5.7104 5.7104 6.2778 6.2778 8.9538 8.9538 9.6541 9.6541 10.2809 10.2809 10.8410 10.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5137-0.6278 ( 1796 PWs) bands (ev): -6.0113 -6.0113 -6.0098 -6.0098 -1.6061 -1.6061 -1.6037 -1.6037 1.4133 1.4133 1.4159 1.4159 4.6195 4.6195 4.6361 4.6361 6.0079 6.0079 6.0276 6.0276 9.5680 9.5680 9.5802 9.5802 10.7099 10.7099 10.7187 10.7187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2964 0.0000 ( 1779 PWs) bands (ev): -7.7701 -7.7701 -5.4115 -5.4115 -1.7895 -1.7895 1.4058 1.4058 2.1054 2.1054 2.7250 2.7250 2.7959 2.7959 4.4122 4.4122 5.3138 5.3138 7.3155 7.3155 8.4100 8.4100 9.7282 9.7282 9.8819 9.8819 10.9949 10.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2964 0.2093 ( 1780 PWs) bands (ev): -7.6188 -7.6188 -5.5088 -5.5088 -2.0171 -2.0171 0.6386 0.6386 2.2004 2.2004 2.7596 2.7596 3.8341 3.8341 4.2301 4.2301 5.9159 5.9159 6.6533 6.6533 8.7777 8.7777 9.6992 9.6992 10.0487 10.0487 10.9476 10.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2964 0.4186 ( 1787 PWs) bands (ev): -7.1854 -7.1854 -5.8998 -5.8998 -2.1184 -2.1184 -0.6073 -0.6073 2.5415 2.5415 3.4404 3.4404 3.7679 3.7679 5.1233 5.1233 5.7193 5.7193 6.5611 6.5611 9.4246 9.4246 10.0296 10.0296 10.3319 10.3319 10.4269 10.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2964-0.6278 ( 1788 PWs) bands (ev): -6.5495 -6.5495 -6.5489 -6.5489 -1.6130 -1.6130 -1.6116 -1.6116 3.1004 3.1004 3.1060 3.1060 4.4016 4.4016 4.4085 4.4085 6.4230 6.4230 6.4232 6.4232 9.8210 9.8210 9.8224 9.8224 10.3620 10.3620 10.3711 10.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0791-0.0000 ( 1793 PWs) bands (ev): -8.0066 -8.0066 -5.4890 -5.4890 -1.6612 -1.6612 1.0646 1.0646 2.5011 2.5011 2.7175 2.7175 3.5847 3.5847 4.9479 4.9479 5.2263 5.2263 7.1142 7.1142 8.4784 8.4784 8.5424 8.5424 9.7954 9.7954 10.6863 10.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0791 0.2093 ( 1778 PWs) bands (ev): -7.8522 -7.8522 -5.6101 -5.6101 -1.9458 -1.9458 0.6437 0.6437 2.2663 2.2663 3.5496 3.5496 3.7063 3.7063 5.1586 5.1586 5.7839 5.7839 6.2824 6.2824 8.6999 8.6999 9.2037 9.2037 9.5173 9.5173 10.4249 10.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0791 0.4186 ( 1788 PWs) bands (ev): -7.4086 -7.4086 -6.0564 -6.0564 -2.0731 -2.0731 -0.5467 -0.5467 2.9184 2.9184 4.0391 4.0391 4.7000 4.7000 4.9188 4.9188 5.2022 5.2022 6.9463 6.9463 8.8862 8.8862 9.0807 9.0807 10.1693 10.1693 10.2632 10.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0791-0.6278 ( 1790 PWs) bands (ev): -6.7497 -6.7497 -6.7497 -6.7497 -1.5589 -1.5589 -1.5589 -1.5589 3.8284 3.8284 3.8284 3.8284 4.4977 4.4977 4.4977 4.4977 6.3775 6.3775 6.3775 6.3775 9.1166 9.1166 9.1166 9.1166 10.4391 10.4391 10.4392 10.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1382-0.0000 ( 1783 PWs) bands (ev): -7.8673 -7.8673 -5.1824 -5.1824 -1.8287 -1.8287 1.0669 1.0669 2.2484 2.2484 2.8656 2.8656 2.9519 2.9519 4.4384 4.4384 4.9157 4.9157 6.8375 6.8375 8.5918 8.5918 9.8828 9.8828 10.0152 10.0152 10.9186 10.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1382 0.2093 ( 1787 PWs) bands (ev): -7.7123 -7.7123 -5.3407 -5.3407 -1.9666 -1.9666 0.7287 0.7287 2.1481 2.1481 2.5861 2.5861 3.9107 3.9107 4.1151 4.1151 5.7834 5.7834 6.0437 6.0437 9.0720 9.0720 9.8850 9.8850 10.1016 10.1016 10.8737 10.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1382 0.4186 ( 1778 PWs) bands (ev): -7.2652 -7.2652 -5.8593 -5.8593 -1.9084 -1.9084 -0.3168 -0.3168 2.5118 2.5118 2.9239 2.9239 3.6668 3.6668 4.6922 4.6922 5.4734 5.4734 6.4401 6.4401 9.6613 9.6613 9.9843 9.9843 10.3697 10.3697 10.7905 10.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1382-0.6278 ( 1790 PWs) bands (ev): -6.5936 -6.5936 -6.5930 -6.5930 -1.3151 -1.3151 -1.3137 -1.3137 3.1172 3.1172 3.1235 3.1235 3.6627 3.6627 3.6688 3.6688 6.3596 6.3596 6.3606 6.3606 9.7112 9.7112 9.7147 9.7147 10.8472 10.8472 10.8516 10.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333-0.0000 ( 1797 PWs) bands (ev): -6.4089 -6.4089 -3.7349 -3.7349 -3.6632 -3.6632 -0.9659 -0.9659 2.0205 2.0205 2.1387 2.1387 3.9431 3.9431 4.5436 4.5436 4.9588 4.9588 5.7380 5.7380 7.9256 7.9256 8.8997 8.8997 9.1148 9.1148 10.0841 10.0842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333 0.2093 ( 1799 PWs) bands (ev): -6.2688 -6.2688 -4.1283 -4.1283 -3.2443 -3.2443 -1.0635 -1.0635 1.4688 1.4688 2.2414 2.2414 3.7650 3.7650 4.2364 4.2364 4.6425 4.6425 5.9848 5.9848 8.4671 8.4671 8.9338 8.9338 9.5152 9.5152 10.1420 10.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333 0.4186 ( 1794 PWs) bands (ev): -5.8701 -5.8701 -4.6571 -4.6571 -2.6772 -2.6772 -1.4180 -1.4180 1.1177 1.1177 1.9841 1.9841 2.9630 2.9630 3.8185 3.8185 4.6920 4.6920 5.8357 5.8357 9.2545 9.2545 9.6049 9.6049 10.5671 10.5671 11.0389 11.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5333-0.6278 ( 1790 PWs) bands (ev): -5.2879 -5.2879 -5.2854 -5.2854 -2.0189 -2.0189 -2.0174 -2.0174 1.3653 1.3653 1.3689 1.3689 3.1542 3.1542 3.1646 3.1646 5.1854 5.1854 5.2040 5.2040 10.0163 10.0163 10.0231 10.0231 11.0963 11.0963 11.1004 11.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7507-0.0000 ( 1800 PWs) bands (ev): -5.2310 -5.2310 -5.0808 -5.0808 -2.6703 -2.6703 -2.2762 -2.2762 2.3434 2.3434 2.5071 2.5071 4.3673 4.3673 4.3715 4.3715 4.7327 4.7327 5.2908 5.2908 8.2917 8.2917 8.3872 8.3872 8.8691 8.8691 9.0173 9.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7507 0.2093 ( 1797 PWs) bands (ev): -5.1281 -5.1281 -4.9903 -4.9903 -2.6748 -2.6748 -2.3504 -2.3504 2.0154 2.0154 2.2460 2.2460 3.6273 3.6273 3.8236 3.8236 5.1373 5.1373 5.7064 5.7064 8.2798 8.2798 8.6326 8.6326 9.9335 9.9335 9.9693 9.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7507 0.4186 ( 1797 PWs) bands (ev): -4.8788 -4.8788 -4.7863 -4.7863 -2.7262 -2.7262 -2.5697 -2.5697 1.6268 1.6268 2.0407 2.0407 2.5838 2.5838 3.1093 3.1093 5.2395 5.2395 5.8231 5.8231 9.2178 9.2178 9.7618 9.7618 10.1971 10.1971 10.6622 10.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7507-0.6278 ( 1796 PWs) bands (ev): -4.6964 -4.6964 -4.6922 -4.6922 -2.7561 -2.7561 -2.7534 -2.7534 1.8082 1.8082 1.8160 1.8160 2.3800 2.3800 2.3844 2.3844 5.5490 5.5490 5.5679 5.5679 9.4609 9.4609 9.4697 9.4697 11.6698 11.6698 11.6757 11.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9680-0.0000 ( 1796 PWs) bands (ev): -6.2468 -6.2468 -4.0442 -4.0442 -3.8357 -3.8357 -0.6318 -0.6318 2.0070 2.0070 2.6411 2.6411 3.5446 3.5446 4.1186 4.1186 5.5080 5.5080 5.5399 5.5399 8.0632 8.0632 8.8708 8.8708 9.0166 9.0166 9.9604 9.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9680 0.2093 ( 1787 PWs) bands (ev): -6.1144 -6.1144 -4.2981 -4.2981 -3.4985 -3.4985 -0.8244 -0.8244 1.3564 1.3564 2.3809 2.3809 3.6042 3.6042 4.1264 4.1264 5.5517 5.5517 5.8426 5.8426 8.2796 8.2796 9.0445 9.0445 9.6238 9.6238 9.8198 9.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9680 0.4186 ( 1798 PWs) bands (ev): -5.7430 -5.7430 -4.6968 -4.6968 -2.9117 -2.9117 -1.3917 -1.3917 0.8125 0.8125 1.6151 1.6151 3.3573 3.3573 4.2088 4.2088 5.7867 5.7867 6.0984 6.0984 8.4496 8.4496 10.0536 10.0536 10.1857 10.1857 10.7705 10.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9680-0.6278 ( 1796 PWs) bands (ev): -5.2209 -5.2209 -5.2182 -5.2182 -2.1671 -2.1671 -2.1650 -2.1650 0.9377 0.9377 0.9391 0.9391 3.7072 3.7072 3.7195 3.7195 6.0002 6.0002 6.0232 6.0232 9.2510 9.2510 9.2645 9.2645 11.0441 11.0441 11.0443 11.0443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1853-0.0000 ( 1780 PWs) bands (ev): -7.1304 -7.1304 -5.0223 -5.0223 -2.5112 -2.5112 1.0542 1.0542 1.9243 1.9243 2.3060 2.3060 2.7162 2.7162 3.7961 3.7961 6.1330 6.1330 6.7145 6.7145 8.1317 8.1317 8.2774 8.2774 10.5121 10.5121 11.1193 11.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1853 0.2093 ( 1793 PWs) bands (ev): -6.9868 -6.9868 -5.0960 -5.0960 -2.5011 -2.5011 0.4172 0.4172 1.2692 1.2692 2.3313 2.3313 3.8367 3.8367 3.8901 3.8901 6.0788 6.0788 6.5674 6.5674 8.3742 8.3742 8.8093 8.8093 10.1153 10.1153 11.2267 11.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1853 0.4186 ( 1794 PWs) bands (ev): -6.5791 -6.5791 -5.4191 -5.4191 -2.3015 -2.3015 -0.6981 -0.6981 1.0371 1.0371 1.9558 1.9558 4.2704 4.2704 4.9571 4.9571 6.0718 6.0718 6.3451 6.3451 8.6602 8.6602 9.8303 9.8303 10.1183 10.1183 10.7293 10.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1853-0.6278 ( 1808 PWs) bands (ev): -5.9938 -5.9938 -5.9923 -5.9923 -1.6848 -1.6848 -1.6822 -1.6822 1.3741 1.3741 1.3768 1.3768 4.8134 4.8134 4.8312 4.8312 6.2665 6.2665 6.2888 6.2888 9.1988 9.1988 9.2117 9.2117 10.7652 10.7652 10.7746 10.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3360 0.0000 ( 1780 PWs) bands (ev): -7.6919 -7.6919 -5.5773 -5.5773 -1.7607 -1.7607 1.8084 1.8084 2.0209 2.0209 2.3372 2.3372 2.7117 2.7117 4.4439 4.4439 5.9582 5.9582 7.6246 7.6246 7.8122 7.8122 9.5830 9.5830 9.8158 9.8158 11.0360 11.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3360 0.2093 ( 1785 PWs) bands (ev): -7.5436 -7.5436 -5.6371 -5.6371 -2.0353 -2.0353 0.5350 0.5350 2.1791 2.1791 3.1096 3.1096 3.6185 3.6185 4.2915 4.2915 6.3418 6.3418 6.9944 6.9944 8.3437 8.3437 9.5006 9.5006 10.0016 10.0016 10.9809 10.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3360 0.4186 ( 1795 PWs) bands (ev): -7.1222 -7.1222 -5.9370 -5.9370 -2.2381 -2.2381 -0.8022 -0.8022 2.5076 2.5076 3.6409 3.6409 4.2299 4.2299 5.0372 5.0372 6.1496 6.1496 6.7788 6.7788 9.0116 9.0116 10.0487 10.0487 10.1546 10.1546 10.3862 10.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3360-0.6278 ( 1800 PWs) bands (ev): -6.5171 -6.5171 -6.5164 -6.5164 -1.8008 -1.8008 -1.7994 -1.7994 3.0786 3.0786 3.0840 3.0840 5.0381 5.0381 5.0476 5.0476 6.4351 6.4351 6.4371 6.4371 9.6566 9.6566 9.6607 9.6607 9.9617 9.9617 9.9752 9.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1186-0.0000 ( 1786 PWs) bands (ev): -7.9098 -7.9098 -5.7036 -5.7036 -1.6057 -1.6057 1.4509 1.4509 2.2285 2.2285 2.3841 2.3841 3.5193 3.5193 5.3348 5.3348 5.5316 5.5316 7.7242 7.7242 8.0076 8.0076 8.4089 8.4089 9.8958 9.8958 10.6142 10.6142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9028 0.9028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1186 0.2093 ( 1792 PWs) bands (ev): -7.7592 -7.7592 -5.7735 -5.7735 -1.9735 -1.9735 0.5101 0.5101 2.5734 2.5734 3.4453 3.4453 3.6441 3.6441 5.2471 5.2471 6.1065 6.1065 6.9053 6.9053 8.4587 8.4587 8.8187 8.8187 9.5504 9.5504 10.4097 10.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1186 0.4186 ( 1781 PWs) bands (ev): -7.3297 -7.3297 -6.1011 -6.1011 -2.2496 -2.2496 -0.8258 -0.8258 3.6639 3.6639 3.9912 3.9912 4.6868 4.6868 4.9518 4.9518 5.8278 5.8278 6.9920 6.9920 8.7855 8.7855 8.9509 8.9509 9.7667 9.7667 10.2511 10.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1186-0.6278 ( 1790 PWs) bands (ev): -6.7080 -6.7080 -6.7079 -6.7079 -1.8273 -1.8273 -1.8273 -1.8273 4.4785 4.4785 4.4785 4.4785 4.6603 4.6603 4.6603 4.6603 6.2277 6.2277 6.2277 6.2277 9.0894 9.0894 9.0894 9.0894 10.4411 10.4411 10.4411 10.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0987-0.0000 ( 1779 PWs) bands (ev): -7.7701 -7.7701 -5.4115 -5.4115 -1.7895 -1.7895 1.4058 1.4058 2.1054 2.1054 2.7250 2.7250 2.7959 2.7959 4.4122 4.4122 5.3138 5.3138 7.3155 7.3155 8.4100 8.4100 9.7282 9.7282 9.8819 9.8819 10.9949 10.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0987 0.2093 ( 1780 PWs) bands (ev): -7.6188 -7.6188 -5.5088 -5.5088 -2.0171 -2.0171 0.6386 0.6386 2.2004 2.2004 2.7596 2.7596 3.8341 3.8341 4.2301 4.2301 5.9159 5.9159 6.6533 6.6533 8.7777 8.7777 9.6992 9.6992 10.0487 10.0487 10.9476 10.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0987 0.4186 ( 1787 PWs) bands (ev): -7.1854 -7.1854 -5.8998 -5.8998 -2.1184 -2.1184 -0.6073 -0.6073 2.5415 2.5415 3.4404 3.4404 3.7679 3.7679 5.1233 5.1233 5.7193 5.7193 6.5611 6.5611 9.4246 9.4246 10.0296 10.0296 10.3319 10.3319 10.4269 10.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0987-0.6278 ( 1788 PWs) bands (ev): -6.5495 -6.5495 -6.5489 -6.5489 -1.6130 -1.6130 -1.6116 -1.6116 3.1004 3.1004 3.1060 3.1060 4.4016 4.4016 4.4085 4.4085 6.4230 6.4230 6.4232 6.4232 9.8210 9.8210 9.8224 9.8224 10.3620 10.3620 10.3711 10.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160-0.0000 ( 1792 PWs) bands (ev): -7.2671 -7.2671 -4.7218 -4.7218 -2.4908 -2.4908 0.8691 0.8691 1.6732 1.6732 1.9890 1.9890 3.2940 3.2940 4.0932 4.0932 5.2704 5.2704 6.5929 6.5929 8.1081 8.1081 9.3701 9.3701 10.4220 10.4220 10.6799 10.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160 0.2093 ( 1793 PWs) bands (ev): -7.1178 -7.1178 -4.8745 -4.8745 -2.4214 -2.4214 0.3959 0.3959 1.4278 1.4278 2.0794 2.0794 3.4474 3.4474 4.2870 4.2870 5.3955 5.3955 6.3066 6.3066 8.4483 8.4483 9.6499 9.6499 9.7577 9.7577 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160 0.4186 ( 1791 PWs) bands (ev): -6.6892 -6.6892 -5.3630 -5.3630 -2.0915 -2.0915 -0.4840 -0.4840 1.2207 1.2207 2.0142 2.0142 3.4756 3.4756 4.7972 4.7972 5.3267 5.3267 5.8612 5.8612 9.2709 9.2709 9.6257 9.6257 10.5978 10.5978 11.3374 11.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3160-0.6278 ( 1778 PWs) bands (ev): -6.0521 -6.0521 -6.0507 -6.0507 -1.4075 -1.4075 -1.4054 -1.4054 1.5266 1.5266 1.5285 1.5285 4.1166 4.1166 4.1293 4.1293 5.5716 5.5716 5.5865 5.5865 10.1631 10.1631 10.1726 10.1726 10.8176 10.8176 10.8223 10.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7111 0.0000 ( 1796 PWs) bands (ev): -5.1599 -5.1599 -5.1599 -5.1599 -2.4742 -2.4742 -2.4742 -2.4742 2.4342 2.4342 2.4342 2.4342 4.3762 4.3762 4.3762 4.3762 4.9811 4.9811 4.9811 4.9811 8.4299 8.4299 8.4299 8.4299 8.8288 8.8288 8.8288 8.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7111 0.2093 ( 1790 PWs) bands (ev): -5.0633 -5.0633 -5.0618 -5.0618 -2.5128 -2.5128 -2.5107 -2.5107 2.1094 2.1094 2.1208 2.1208 3.7713 3.7713 3.7850 3.7850 5.3306 5.3306 5.3496 5.3496 8.5463 8.5463 8.5556 8.5556 9.9931 9.9931 9.9944 9.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7111 0.4186 ( 1800 PWs) bands (ev): -4.8356 -4.8356 -4.8324 -4.8324 -2.6483 -2.6483 -2.6454 -2.6454 1.7974 1.7974 1.8126 1.8126 2.8388 2.8388 2.8531 2.8531 5.5664 5.5664 5.5861 5.5861 9.4412 9.4412 9.4561 9.4561 10.3587 10.3587 10.3613 10.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7111-0.6278 ( 1808 PWs) bands (ev): -4.6962 -4.6962 -4.6920 -4.6920 -2.7574 -2.7574 -2.7547 -2.7547 2.0099 2.0099 2.0306 2.0306 2.1222 2.1222 2.1312 2.1312 5.6779 5.6779 5.6969 5.6969 9.2165 9.2165 9.2256 9.2256 11.6745 11.6746 11.6800 11.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4938 0.0000 ( 1792 PWs) bands (ev): -6.3187 -6.3187 -3.8852 -3.8852 -3.7955 -3.7955 -0.7743 -0.7743 2.0199 2.0199 2.4033 2.4033 3.7567 3.7567 4.2904 4.2904 5.2791 5.2791 5.5826 5.5826 7.7998 7.7998 9.0936 9.0936 9.3315 9.3315 9.9365 9.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4938 0.2093 ( 1786 PWs) bands (ev): -6.1827 -6.1827 -4.2210 -4.2210 -3.3994 -3.3994 -0.9258 -0.9258 1.3943 1.3943 2.3631 2.3631 3.6091 3.6091 4.2236 4.2236 5.0611 5.0611 5.9568 5.9568 8.4984 8.4984 8.8123 8.8123 9.7912 9.7912 9.9797 9.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4938 0.4186 ( 1800 PWs) bands (ev): -5.7987 -5.7987 -4.6775 -4.6775 -2.8164 -2.8164 -1.4028 -1.4028 0.9244 0.9244 1.7710 1.7710 3.1573 3.1573 4.0699 4.0699 5.2535 5.2535 6.0740 6.0740 8.8923 8.8923 9.7615 9.7615 10.1790 10.1790 10.8510 10.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4938-0.6278 ( 1796 PWs) bands (ev): -5.2493 -5.2493 -5.2466 -5.2466 -2.1057 -2.1057 -2.1038 -2.1038 1.0965 1.0965 1.0987 1.0987 3.4646 3.4646 3.4758 3.4758 5.6985 5.6985 5.7189 5.7189 9.4560 9.4560 9.4661 9.4661 11.1017 11.1017 11.1037 11.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2765 0.0000 ( 1781 PWs) bands (ev): -7.1735 -7.1735 -4.9329 -4.9329 -2.5052 -2.5052 0.9907 0.9907 1.9570 1.9570 2.0336 2.0336 2.9862 2.9862 3.8694 3.8694 5.7892 5.7892 6.6873 6.6873 7.9902 7.9902 8.8610 8.8610 10.5469 10.5469 10.9853 10.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2765 0.2093 ( 1787 PWs) bands (ev): -7.0280 -7.0280 -5.0280 -5.0280 -2.4805 -2.4805 0.4029 0.4029 1.3321 1.3321 2.2654 2.2654 3.5799 3.5799 4.1486 4.1486 5.7671 5.7671 6.5577 6.5577 8.3248 8.3248 9.2303 9.2303 9.9741 9.9741 11.2972 11.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2765 0.4186 ( 1797 PWs) bands (ev): -6.6134 -6.6134 -5.4001 -5.4001 -2.2443 -2.2443 -0.6365 -0.6365 1.0892 1.0892 1.9692 1.9692 4.0123 4.0123 4.9653 4.9653 5.7104 5.7104 6.2778 6.2778 8.9538 8.9538 9.6541 9.6541 10.2809 10.2809 10.8410 10.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2765-0.6278 ( 1796 PWs) bands (ev): -6.0113 -6.0113 -6.0098 -6.0098 -1.6061 -1.6061 -1.6037 -1.6037 1.4133 1.4133 1.4159 1.4159 4.6195 4.6195 4.6361 4.6361 6.0079 6.0079 6.0276 6.0276 9.5680 9.5680 9.5802 9.5802 10.7099 10.7099 10.7187 10.7187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0591 0.0000 ( 1780 PWs) bands (ev): -7.6919 -7.6919 -5.5773 -5.5773 -1.7607 -1.7607 1.8084 1.8084 2.0209 2.0209 2.3372 2.3372 2.7117 2.7117 4.4439 4.4439 5.9582 5.9582 7.6246 7.6246 7.8122 7.8122 9.5830 9.5830 9.8158 9.8158 11.0360 11.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0591 0.2093 ( 1785 PWs) bands (ev): -7.5436 -7.5436 -5.6371 -5.6371 -2.0353 -2.0353 0.5350 0.5350 2.1791 2.1791 3.1096 3.1096 3.6185 3.6185 4.2915 4.2915 6.3418 6.3418 6.9944 6.9944 8.3437 8.3437 9.5006 9.5006 10.0016 10.0016 10.9809 10.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0591 0.4186 ( 1795 PWs) bands (ev): -7.1222 -7.1222 -5.9370 -5.9370 -2.2381 -2.2381 -0.8022 -0.8022 2.5076 2.5076 3.6409 3.6409 4.2299 4.2299 5.0372 5.0372 6.1496 6.1496 6.7788 6.7788 9.0116 9.0116 10.0487 10.0487 10.1546 10.1546 10.3862 10.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0591-0.6278 ( 1800 PWs) bands (ev): -6.5171 -6.5171 -6.5164 -6.5164 -1.8008 -1.8008 -1.7994 -1.7994 3.0786 3.0786 3.0840 3.0840 5.0381 5.0381 5.0476 5.0476 6.4351 6.4351 6.4371 6.4371 9.6566 9.6566 9.6607 9.6607 9.9617 9.9617 9.9752 9.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5804 0.0000 ( 1776 PWs) bands (ev): -7.8651 -7.8651 -5.7948 -5.7948 -1.5816 -1.5816 1.8032 1.8032 2.0305 2.0305 2.1240 2.1240 3.4943 3.4943 5.3801 5.3801 6.0299 6.0299 7.4869 7.4869 8.0016 8.0016 8.3633 8.3633 9.9165 9.9165 10.5864 10.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5804 0.2093 ( 1782 PWs) bands (ev): -7.7163 -7.7163 -5.8456 -5.8456 -1.9769 -1.9769 0.4353 0.4353 2.8084 2.8084 3.2892 3.2892 3.6200 3.6200 5.2819 5.2819 6.5029 6.5029 7.0281 7.0281 8.1976 8.1976 8.7073 8.7073 9.5409 9.5409 10.4068 10.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5804 0.4186 ( 1786 PWs) bands (ev): -7.2938 -7.2938 -6.1237 -6.1237 -2.3103 -2.3103 -0.9374 -0.9374 3.9718 3.9718 4.2662 4.2662 4.3532 4.3532 4.9642 4.9642 6.1802 6.1802 7.0822 7.0822 8.5300 8.5300 8.9860 8.9860 9.5753 9.5753 10.2894 10.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5804-0.6278 ( 1776 PWs) bands (ev): -6.6901 -6.6901 -6.6901 -6.6901 -1.9295 -1.9295 -1.9295 -1.9295 4.4716 4.4716 4.4716 4.4716 5.1303 5.1303 5.1303 5.1303 6.0713 6.0713 6.0713 6.0713 9.0198 9.0198 9.0198 9.0198 10.1439 10.1439 10.1439 10.1439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2173 0.2093 ( 1784 PWs) bands (ev): -7.7717 -7.7717 -5.2294 -5.2294 -1.9086 -1.9086 0.7174 0.7174 2.0958 2.0958 2.5809 2.5809 3.9443 3.9443 4.0340 4.0340 5.5580 5.5580 5.8376 5.8376 9.3058 9.3058 9.7367 9.7367 10.1673 10.1673 10.7948 10.7949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2173 0.4186 ( 1783 PWs) bands (ev): -7.3163 -7.3163 -5.8376 -5.8376 -1.7217 -1.7217 -0.0999 -0.0999 2.2623 2.2623 2.7977 2.7977 3.6794 3.6794 4.2007 4.2007 5.4056 5.4056 6.4081 6.4081 9.6418 9.6418 10.0838 10.0838 10.3502 10.3502 10.7507 10.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4347 0.2093 ( 1789 PWs) bands (ev): -7.1972 -7.1972 -4.7337 -4.7337 -2.3462 -2.3462 0.4197 0.4197 1.4735 1.4735 1.8107 1.8107 3.5461 3.5461 4.2475 4.2475 5.2772 5.2772 5.9144 5.9144 8.7247 8.7247 9.3478 9.3478 9.9324 9.9324 11.0203 11.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4347 0.4186 ( 1795 PWs) bands (ev): -6.7571 -6.7571 -5.3359 -5.3359 -1.9152 -1.9152 -0.3228 -0.3228 1.3703 1.3703 2.0510 2.0510 3.0192 3.0192 4.4708 4.4708 5.1354 5.1354 5.4511 5.4511 9.0618 9.0618 10.1797 10.1797 10.8420 10.8420 11.9419 11.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6520 0.2093 ( 1799 PWs) bands (ev): -6.2688 -6.2688 -4.1283 -4.1283 -3.2443 -3.2443 -1.0635 -1.0635 1.4688 1.4688 2.2414 2.2414 3.7650 3.7650 4.2364 4.2364 4.6425 4.6425 5.9848 5.9848 8.4671 8.4671 8.9338 8.9338 9.5152 9.5152 10.1420 10.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6520 0.4186 ( 1794 PWs) bands (ev): -5.8701 -5.8701 -4.6571 -4.6571 -2.6772 -2.6772 -1.4180 -1.4180 1.1177 1.1177 1.9841 1.9841 2.9630 2.9630 3.8185 3.8185 4.6920 4.6920 5.8357 5.8357 9.2545 9.2545 9.6049 9.6049 10.5671 10.5671 11.0389 11.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.1778 0.2093 ( 1784 PWs) bands (ev): -7.7717 -7.7717 -5.2294 -5.2294 -1.9086 -1.9086 0.7174 0.7174 2.0958 2.0958 2.5809 2.5809 3.9443 3.9443 4.0340 4.0340 5.5580 5.5580 5.8376 5.8376 9.3058 9.3058 9.7367 9.7367 10.1673 10.1673 10.7948 10.7949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.1778 0.4186 ( 1783 PWs) bands (ev): -7.3163 -7.3163 -5.8376 -5.8376 -1.7217 -1.7217 -0.0999 -0.0999 2.2623 2.2623 2.7977 2.7977 3.6794 3.6794 4.2007 4.2007 5.4056 5.4056 6.4081 6.4081 9.6418 9.6418 10.0838 10.0838 10.3502 10.3502 10.7507 10.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3951 0.2093 ( 1791 PWs) bands (ev): -7.2277 -7.2277 -4.6786 -4.6786 -2.3092 -2.3092 0.4377 0.4377 1.5661 1.5661 1.5864 1.5864 3.6615 3.6615 4.2016 4.2016 5.2692 5.2692 5.7033 5.7033 9.0195 9.0195 9.0989 9.0989 9.9349 9.9349 10.9081 10.9081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3951 0.4186 ( 1786 PWs) bands (ev): -6.7833 -6.7833 -5.3270 -5.3270 -1.8341 -1.8341 -0.2524 -0.2524 1.4561 1.4561 2.0095 2.0095 2.8993 2.8993 4.2855 4.2855 5.0660 5.0660 5.3075 5.3075 8.9770 8.9770 10.4866 10.4866 10.8909 10.8909 12.1028 12.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.6124 0.2093 ( 1803 PWs) bands (ev): -6.3240 -6.3240 -4.0710 -4.0710 -3.1241 -3.1241 -1.1594 -1.1594 1.5887 1.5887 2.0374 2.0374 3.9436 3.9436 4.1692 4.1692 4.5002 4.5002 5.9227 5.9227 8.3463 8.3463 9.1887 9.1887 9.3948 9.3948 9.9538 9.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.6124 0.4186 ( 1788 PWs) bands (ev): -5.9164 -5.9164 -4.6463 -4.6463 -2.5747 -2.5747 -1.4302 -1.4302 1.3143 1.3143 2.0589 2.0589 2.9145 2.9145 3.6352 3.6352 4.3559 4.3559 5.5362 5.5362 9.2258 9.2258 10.0859 10.0859 10.6965 10.6965 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.8298 0.2093 ( 1797 PWs) bands (ev): -5.1281 -5.1281 -4.9903 -4.9903 -2.6748 -2.6748 -2.3504 -2.3504 2.0154 2.0154 2.2460 2.2460 3.6273 3.6273 3.8236 3.8236 5.1373 5.1373 5.7064 5.7064 8.2798 8.2798 8.6326 8.6326 9.9335 9.9335 9.9693 9.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.8298 0.4186 ( 1797 PWs) bands (ev): -4.8788 -4.8788 -4.7863 -4.7863 -2.7262 -2.7262 -2.5697 -2.5697 1.6268 1.6268 2.0407 2.0407 2.5838 2.5838 3.1093 3.1093 5.2395 5.2395 5.8231 5.8231 9.2178 9.2178 9.7618 9.7618 10.1971 10.1971 10.6622 10.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6915 0.2093 ( 1786 PWs) bands (ev): -6.1827 -6.1827 -4.2210 -4.2210 -3.3994 -3.3994 -0.9258 -0.9258 1.3943 1.3943 2.3631 2.3631 3.6091 3.6091 4.2236 4.2236 5.0611 5.0611 5.9568 5.9568 8.4984 8.4984 8.8123 8.8123 9.7912 9.7912 9.9797 9.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6915 0.4186 ( 1800 PWs) bands (ev): -5.7987 -5.7987 -4.6775 -4.6775 -2.8164 -2.8164 -1.4028 -1.4028 0.9244 0.9244 1.7710 1.7710 3.1573 3.1573 4.0699 4.0699 5.2535 5.2535 6.0740 6.0740 8.8923 8.8923 9.7615 9.7615 10.1790 10.1790 10.8510 10.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4742 0.2093 ( 1793 PWs) bands (ev): -7.1178 -7.1178 -4.8745 -4.8745 -2.4214 -2.4214 0.3959 0.3959 1.4278 1.4278 2.0794 2.0794 3.4474 3.4474 4.2870 4.2870 5.3955 5.3955 6.3066 6.3066 8.4483 8.4483 9.6499 9.6499 9.7577 9.7577 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4742 0.4186 ( 1791 PWs) bands (ev): -6.6892 -6.6892 -5.3630 -5.3630 -2.0915 -2.0915 -0.4840 -0.4840 1.2207 1.2207 2.0142 2.0142 3.4756 3.4756 4.7972 4.7972 5.3267 5.3267 5.8612 5.8612 9.2709 9.2709 9.6257 9.6257 10.5978 10.5978 11.3374 11.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2569 0.2093 ( 1787 PWs) bands (ev): -7.7123 -7.7123 -5.3407 -5.3407 -1.9666 -1.9666 0.7287 0.7287 2.1481 2.1481 2.5861 2.5861 3.9107 3.9107 4.1151 4.1151 5.7834 5.7834 6.0437 6.0437 9.0720 9.0720 9.8850 9.8850 10.1016 10.1016 10.8737 10.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2569 0.4186 ( 1778 PWs) bands (ev): -7.2652 -7.2652 -5.8593 -5.8593 -1.9084 -1.9084 -0.3168 -0.3168 2.5118 2.5118 2.9239 2.9239 3.6668 3.6668 4.6922 4.6922 5.4734 5.4734 6.4401 6.4401 9.6613 9.6613 9.9843 9.9843 10.3697 10.3697 10.7905 10.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0395 0.2093 ( 1775 PWs) bands (ev): -7.9342 -7.9342 -5.4585 -5.4585 -1.8848 -1.8848 0.6498 0.6498 2.1823 2.1823 3.5079 3.5079 3.7755 3.7755 5.0619 5.0619 5.6329 5.6329 5.7866 5.7866 8.8002 8.8003 9.3165 9.3165 9.4867 9.4867 10.4527 10.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0395 0.4186 ( 1777 PWs) bands (ev): -7.4789 -7.4789 -6.0228 -6.0228 -1.8439 -1.8439 -0.2514 -0.2514 2.3218 2.3218 4.0923 4.0923 4.2040 4.2040 4.8790 4.8790 5.0318 5.0318 6.9874 6.9874 8.8473 8.8473 9.1710 9.1710 10.1037 10.1037 10.7416 10.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3556 0.2093 ( 1789 PWs) bands (ev): -7.1972 -7.1972 -4.7337 -4.7337 -2.3462 -2.3462 0.4197 0.4197 1.4735 1.4735 1.8107 1.8107 3.5461 3.5461 4.2475 4.2475 5.2772 5.2772 5.9144 5.9144 8.7247 8.7247 9.3478 9.3478 9.9324 9.9324 11.0203 11.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3556 0.4186 ( 1795 PWs) bands (ev): -6.7571 -6.7571 -5.3359 -5.3359 -1.9152 -1.9152 -0.3228 -0.3228 1.3703 1.3703 2.0510 2.0510 3.0192 3.0192 4.4708 4.4708 5.1354 5.1354 5.4511 5.4511 9.0618 9.0618 10.1797 10.1797 10.8420 10.8420 11.9419 11.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5729 0.2093 ( 1803 PWs) bands (ev): -6.3240 -6.3240 -4.0710 -4.0710 -3.1241 -3.1241 -1.1594 -1.1594 1.5887 1.5887 2.0374 2.0374 3.9436 3.9436 4.1692 4.1692 4.5002 4.5002 5.9227 5.9227 8.3463 8.3463 9.1887 9.1887 9.3948 9.3948 9.9538 9.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5729 0.4186 ( 1788 PWs) bands (ev): -5.9164 -5.9164 -4.6463 -4.6463 -2.5747 -2.5747 -1.4302 -1.4302 1.3143 1.3143 2.0589 2.0589 2.9145 2.9145 3.6352 3.6352 4.3559 4.3559 5.5362 5.5362 9.2258 9.2258 10.0859 10.0859 10.6965 10.6965 11.1140 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.7902 0.2093 ( 1798 PWs) bands (ev): -5.1536 -5.1536 -4.9579 -4.9579 -2.7435 -2.7435 -2.2836 -2.2836 1.9815 1.9815 2.3132 2.3132 3.5471 3.5471 3.7951 3.7951 5.1028 5.1028 5.9188 5.9188 8.1360 8.1360 8.5325 8.5325 9.8767 9.8767 10.1564 10.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.7902 0.4186 ( 1797 PWs) bands (ev): -4.8966 -4.8966 -4.7656 -4.7656 -2.7599 -2.7599 -2.5383 -2.5383 1.5656 1.5656 2.1634 2.1634 2.4790 2.4790 3.2091 3.2091 5.0963 5.0963 5.8713 5.8713 9.2162 9.2162 9.8363 9.8363 10.1482 10.1482 10.8414 10.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-1.0076 0.2093 ( 1787 PWs) bands (ev): -6.1144 -6.1144 -4.2981 -4.2981 -3.4985 -3.4985 -0.8244 -0.8244 1.3564 1.3564 2.3809 2.3809 3.6042 3.6042 4.1264 4.1264 5.5517 5.5517 5.8426 5.8426 8.2796 8.2796 9.0445 9.0445 9.6238 9.6238 9.8198 9.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-1.0076 0.4186 ( 1798 PWs) bands (ev): -5.7430 -5.7430 -4.6968 -4.6968 -2.9117 -2.9117 -1.3917 -1.3917 0.8125 0.8125 1.6151 1.6151 3.3573 3.3573 4.2088 4.2088 5.7867 5.7867 6.0984 6.0984 8.4496 8.4496 10.0536 10.0536 10.1857 10.1857 10.7705 10.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5137 0.2093 ( 1787 PWs) bands (ev): -7.0280 -7.0280 -5.0280 -5.0280 -2.4805 -2.4805 0.4029 0.4029 1.3321 1.3321 2.2654 2.2654 3.5799 3.5799 4.1486 4.1486 5.7671 5.7671 6.5577 6.5577 8.3248 8.3248 9.2303 9.2303 9.9741 9.9741 11.2972 11.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5137 0.4186 ( 1797 PWs) bands (ev): -6.6134 -6.6134 -5.4001 -5.4001 -2.2443 -2.2443 -0.6365 -0.6365 1.0892 1.0892 1.9692 1.9692 4.0123 4.0123 4.9653 4.9653 5.7104 5.7104 6.2778 6.2778 8.9538 8.9538 9.6541 9.6541 10.2809 10.2809 10.8410 10.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2964 0.2093 ( 1780 PWs) bands (ev): -7.6188 -7.6188 -5.5088 -5.5088 -2.0171 -2.0171 0.6386 0.6386 2.2004 2.2004 2.7596 2.7596 3.8341 3.8341 4.2301 4.2301 5.9159 5.9159 6.6533 6.6533 8.7777 8.7777 9.6992 9.6992 10.0487 10.0487 10.9476 10.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2964 0.4186 ( 1787 PWs) bands (ev): -7.1854 -7.1854 -5.8998 -5.8998 -2.1184 -2.1184 -0.6073 -0.6073 2.5415 2.5415 3.4404 3.4404 3.7679 3.7679 5.1233 5.1233 5.7193 5.7193 6.5611 6.5611 9.4246 9.4246 10.0296 10.0296 10.3319 10.3319 10.4269 10.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791 0.2093 ( 1778 PWs) bands (ev): -7.8522 -7.8522 -5.6101 -5.6101 -1.9458 -1.9458 0.6437 0.6437 2.2663 2.2663 3.5496 3.5496 3.7063 3.7063 5.1586 5.1586 5.7839 5.7839 6.2824 6.2824 8.6999 8.6999 9.2037 9.2037 9.5173 9.5173 10.4249 10.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791 0.4186 ( 1788 PWs) bands (ev): -7.4086 -7.4086 -6.0564 -6.0564 -2.0731 -2.0731 -0.5467 -0.5467 2.9184 2.9184 4.0391 4.0391 4.7000 4.7000 4.9188 4.9188 5.2022 5.2022 6.9463 6.9463 8.8862 8.8862 9.0807 9.0807 10.1693 10.1693 10.2632 10.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1382 0.2093 ( 1787 PWs) bands (ev): -7.7123 -7.7123 -5.3407 -5.3407 -1.9666 -1.9666 0.7287 0.7287 2.1481 2.1481 2.5861 2.5861 3.9107 3.9107 4.1151 4.1151 5.7834 5.7834 6.0437 6.0437 9.0720 9.0720 9.8850 9.8850 10.1016 10.1016 10.8737 10.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1382 0.4186 ( 1778 PWs) bands (ev): -7.2652 -7.2652 -5.8593 -5.8593 -1.9084 -1.9084 -0.3168 -0.3168 2.5118 2.5118 2.9239 2.9239 3.6668 3.6668 4.6922 4.6922 5.4734 5.4734 6.4401 6.4401 9.6613 9.6613 9.9843 9.9843 10.3697 10.3697 10.7905 10.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.5333 0.2093 ( 1799 PWs) bands (ev): -6.2688 -6.2688 -4.1283 -4.1283 -3.2443 -3.2443 -1.0635 -1.0635 1.4688 1.4688 2.2414 2.2414 3.7650 3.7650 4.2364 4.2364 4.6425 4.6425 5.9848 5.9848 8.4671 8.4671 8.9338 8.9338 9.5152 9.5152 10.1420 10.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.5333 0.4186 ( 1794 PWs) bands (ev): -5.8701 -5.8701 -4.6571 -4.6571 -2.6772 -2.6772 -1.4180 -1.4180 1.1177 1.1177 1.9841 1.9841 2.9630 2.9630 3.8185 3.8185 4.6920 4.6920 5.8357 5.8357 9.2545 9.2545 9.6049 9.6049 10.5671 10.5671 11.0388 11.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.7507 0.2093 ( 1797 PWs) bands (ev): -5.1281 -5.1281 -4.9903 -4.9903 -2.6748 -2.6748 -2.3504 -2.3504 2.0154 2.0154 2.2460 2.2460 3.6273 3.6273 3.8236 3.8236 5.1373 5.1373 5.7064 5.7064 8.2798 8.2798 8.6326 8.6326 9.9335 9.9335 9.9693 9.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.7507 0.4186 ( 1797 PWs) bands (ev): -4.8788 -4.8788 -4.7863 -4.7863 -2.7262 -2.7262 -2.5697 -2.5697 1.6268 1.6268 2.0407 2.0407 2.5838 2.5838 3.1093 3.1093 5.2395 5.2395 5.8231 5.8231 9.2178 9.2178 9.7618 9.7618 10.1971 10.1971 10.6622 10.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.9680 0.2093 ( 1787 PWs) bands (ev): -6.1144 -6.1144 -4.2981 -4.2981 -3.4985 -3.4985 -0.8244 -0.8244 1.3564 1.3564 2.3809 2.3809 3.6042 3.6042 4.1264 4.1264 5.5517 5.5517 5.8426 5.8426 8.2796 8.2796 9.0445 9.0445 9.6238 9.6238 9.8198 9.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.9680 0.4186 ( 1798 PWs) bands (ev): -5.7430 -5.7430 -4.6968 -4.6968 -2.9117 -2.9117 -1.3917 -1.3917 0.8125 0.8125 1.6151 1.6151 3.3573 3.3573 4.2088 4.2088 5.7867 5.7867 6.0984 6.0984 8.4496 8.4496 10.0536 10.0536 10.1857 10.1857 10.7705 10.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-1.1853 0.2093 ( 1793 PWs) bands (ev): -6.9868 -6.9868 -5.0960 -5.0960 -2.5011 -2.5011 0.4172 0.4172 1.2692 1.2692 2.3313 2.3313 3.8367 3.8367 3.8901 3.8901 6.0788 6.0788 6.5674 6.5674 8.3742 8.3742 8.8093 8.8093 10.1153 10.1153 11.2267 11.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-1.1853 0.4186 ( 1794 PWs) bands (ev): -6.5791 -6.5791 -5.4191 -5.4191 -2.3015 -2.3015 -0.6981 -0.6981 1.0371 1.0371 1.9558 1.9558 4.2704 4.2704 4.9571 4.9571 6.0718 6.0718 6.3451 6.3451 8.6602 8.6602 9.8303 9.8303 10.1183 10.1183 10.7293 10.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.2093 ( 1785 PWs) bands (ev): -7.5436 -7.5436 -5.6371 -5.6371 -2.0353 -2.0353 0.5350 0.5350 2.1791 2.1791 3.1096 3.1096 3.6185 3.6185 4.2915 4.2915 6.3418 6.3418 6.9944 6.9944 8.3437 8.3437 9.5006 9.5006 10.0016 10.0016 10.9809 10.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3360 0.4186 ( 1795 PWs) bands (ev): -7.1222 -7.1222 -5.9370 -5.9370 -2.2381 -2.2381 -0.8022 -0.8022 2.5076 2.5076 3.6409 3.6409 4.2299 4.2299 5.0372 5.0372 6.1496 6.1496 6.7788 6.7788 9.0116 9.0116 10.0487 10.0487 10.1546 10.1546 10.3862 10.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1186 0.2093 ( 1792 PWs) bands (ev): -7.7592 -7.7592 -5.7735 -5.7735 -1.9735 -1.9735 0.5101 0.5101 2.5734 2.5734 3.4453 3.4453 3.6441 3.6441 5.2471 5.2471 6.1065 6.1065 6.9053 6.9053 8.4587 8.4587 8.8187 8.8187 9.5504 9.5504 10.4097 10.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1186 0.4186 ( 1781 PWs) bands (ev): -7.3297 -7.3297 -6.1011 -6.1011 -2.2496 -2.2496 -0.8258 -0.8258 3.6639 3.6639 3.9912 3.9912 4.6868 4.6868 4.9518 4.9518 5.8278 5.8278 6.9920 6.9920 8.7855 8.7855 8.9509 8.9509 9.7667 9.7667 10.2511 10.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0987 0.2093 ( 1780 PWs) bands (ev): -7.6188 -7.6188 -5.5088 -5.5088 -2.0171 -2.0171 0.6386 0.6386 2.2004 2.2004 2.7596 2.7596 3.8341 3.8341 4.2301 4.2301 5.9159 5.9159 6.6533 6.6533 8.7777 8.7777 9.6992 9.6992 10.0487 10.0487 10.9476 10.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0987 0.4186 ( 1787 PWs) bands (ev): -7.1854 -7.1854 -5.8998 -5.8998 -2.1184 -2.1184 -0.6073 -0.6073 2.5415 2.5415 3.4404 3.4404 3.7679 3.7679 5.1233 5.1233 5.7193 5.7193 6.5611 6.5611 9.4246 9.4246 10.0296 10.0296 10.3319 10.3319 10.4269 10.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.3160 0.2093 ( 1793 PWs) bands (ev): -7.1178 -7.1178 -4.8745 -4.8745 -2.4214 -2.4214 0.3959 0.3959 1.4278 1.4278 2.0794 2.0794 3.4474 3.4474 4.2870 4.2870 5.3955 5.3955 6.3066 6.3066 8.4483 8.4483 9.6499 9.6499 9.7577 9.7577 11.2019 11.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.3160 0.4186 ( 1791 PWs) bands (ev): -6.6892 -6.6892 -5.3630 -5.3630 -2.0915 -2.0915 -0.4840 -0.4840 1.2207 1.2207 2.0142 2.0142 3.4756 3.4756 4.7972 4.7972 5.3267 5.3267 5.8612 5.8612 9.2709 9.2709 9.6257 9.6257 10.5978 10.5978 11.3374 11.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4938 0.2093 ( 1786 PWs) bands (ev): -6.1827 -6.1827 -4.2210 -4.2210 -3.3994 -3.3994 -0.9258 -0.9258 1.3943 1.3943 2.3631 2.3631 3.6091 3.6091 4.2236 4.2236 5.0611 5.0611 5.9568 5.9568 8.4984 8.4984 8.8123 8.8123 9.7912 9.7912 9.9797 9.9797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4938 0.4186 ( 1800 PWs) bands (ev): -5.7987 -5.7987 -4.6775 -4.6775 -2.8164 -2.8164 -1.4028 -1.4028 0.9244 0.9244 1.7710 1.7710 3.1573 3.1573 4.0699 4.0699 5.2535 5.2535 6.0740 6.0740 8.8923 8.8923 9.7615 9.7615 10.1790 10.1790 10.8510 10.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2765 0.2093 ( 1787 PWs) bands (ev): -7.0280 -7.0280 -5.0280 -5.0280 -2.4805 -2.4805 0.4029 0.4029 1.3321 1.3321 2.2654 2.2654 3.5799 3.5799 4.1486 4.1486 5.7671 5.7671 6.5577 6.5577 8.3248 8.3248 9.2303 9.2303 9.9741 9.9741 11.2972 11.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2765 0.4186 ( 1797 PWs) bands (ev): -6.6134 -6.6134 -5.4001 -5.4001 -2.2443 -2.2443 -0.6365 -0.6365 1.0892 1.0892 1.9692 1.9692 4.0123 4.0123 4.9653 4.9653 5.7104 5.7104 6.2778 6.2778 8.9538 8.9538 9.6541 9.6541 10.2809 10.2809 10.8410 10.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591 0.2093 ( 1785 PWs) bands (ev): -7.5436 -7.5436 -5.6371 -5.6371 -2.0353 -2.0353 0.5350 0.5350 2.1791 2.1791 3.1096 3.1096 3.6185 3.6185 4.2915 4.2915 6.3418 6.3418 6.9944 6.9944 8.3437 8.3437 9.5006 9.5006 10.0016 10.0016 10.9809 10.9809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0591 0.4186 ( 1795 PWs) bands (ev): -7.1222 -7.1222 -5.9370 -5.9370 -2.2381 -2.2381 -0.8022 -0.8022 2.5076 2.5076 3.6409 3.6409 4.2299 4.2299 5.0372 5.0372 6.1496 6.1496 6.7788 6.7788 9.0116 9.0116 10.0487 10.0487 10.1546 10.1546 10.3862 10.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7545 ev ! total energy = -56.17272960 Ry Harris-Foulkes estimate = -56.17272961 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.85989941 Ry hartree contribution = 5.27797187 Ry xc contribution = -17.42132347 Ry ewald contribution = -52.88926940 Ry smearing contrib. (-TS) = -0.00000802 Ry convergence has been achieved in 7 iterations Writing output data file P.save init_run : 2.13s CPU 2.26s WALL ( 1 calls) electrons : 62.12s CPU 66.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.10s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 50.04s CPU 51.65s WALL ( 8 calls) sum_band : 11.75s CPU 11.89s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.33s CPU 0.33s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 3332 calls) cegterg : 46.83s CPU 47.94s WALL ( 1568 calls) Called by sum_band: sum_band:bec : 6.16s CPU 6.23s WALL ( 1568 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 29.31s CPU 29.98s WALL ( 5999 calls) s_psi : 2.31s CPU 2.38s WALL ( 5999 calls) g_psi : 0.02s CPU 0.05s WALL ( 4235 calls) cdiaghg : 13.76s CPU 13.96s WALL ( 5607 calls) cegterg:over : 0.96s CPU 1.03s WALL ( 4235 calls) cegterg:upda : 0.67s CPU 0.77s WALL ( 4235 calls) cegterg:last : 0.35s CPU 0.35s WALL ( 1569 calls) cdiaghg:chol : 0.72s CPU 0.76s WALL ( 5607 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 5607 calls) cdiaghg:para : 0.97s CPU 0.97s WALL ( 11214 calls) Called by h_psi: h_psi:vloc : 24.06s CPU 24.67s WALL ( 5999 calls) h_psi:vnl : 5.24s CPU 5.27s WALL ( 5999 calls) add_vuspsi : 2.99s CPU 2.97s WALL ( 5999 calls) General routines calbec : 2.97s CPU 3.04s WALL ( 7567 calls) fft : 0.02s CPU 0.02s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 27.15s CPU 27.74s WALL ( 572524 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 12.31s CPU 12.76s WALL ( 572830 calls) PWSCF : 1m 8.30s CPU 1m17.48s WALL This run was terminated on: 21: 2:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=