Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:30 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 16 12 4 298 196 44 Max 17 13 5 301 209 47 Sum 591 453 167 10773 7231 1633 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 10.9089 a.u. unit-cell volume = 597.3704 (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 = 20.0000 Ry charge density cutoff = 104.0000 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)= 10.908913 celldm(2)= 1.000000 celldm(3)= 0.770863 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.802295 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.802295 0.596928 0.000000 ) a(3) = ( 0.000000 0.000000 0.770863 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.344040 -0.000000 ) b(2) = ( 0.000000 1.675244 -0.000000 ) b(3) = ( 0.000000 0.000000 1.297247 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 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 0.2162078), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.4324156), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.6486234), wk = 0.0026042 k( 5) = ( 0.0000000 0.2094055 -0.0000000), wk = 0.0052083 k( 6) = ( 0.0000000 0.2094055 0.2162078), wk = 0.0052083 k( 7) = ( 0.0000000 0.2094055 0.4324156), wk = 0.0052083 k( 8) = ( 0.0000000 0.2094055 -0.6486234), wk = 0.0052083 k( 9) = ( 0.0000000 0.4188110 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 0.4188110 0.2162078), wk = 0.0052083 k( 11) = ( 0.0000000 0.4188110 0.4324156), wk = 0.0052083 k( 12) = ( 0.0000000 0.4188110 -0.6486234), wk = 0.0052083 k( 13) = ( 0.0000000 0.6282165 -0.0000000), wk = 0.0052083 k( 14) = ( 0.0000000 0.6282165 0.2162078), wk = 0.0052083 k( 15) = ( 0.0000000 0.6282165 0.4324156), wk = 0.0052083 k( 16) = ( 0.0000000 0.6282165 -0.6486234), wk = 0.0052083 k( 17) = ( 0.0000000 -0.8376220 0.0000000), wk = 0.0026042 k( 18) = ( 0.0000000 -0.8376220 0.2162078), wk = 0.0052083 k( 19) = ( 0.0000000 -0.8376220 0.4324156), wk = 0.0052083 k( 20) = ( 0.0000000 -0.8376220 -0.6486234), wk = 0.0026042 k( 21) = ( 0.1250000 0.1680050 -0.0000000), wk = 0.0052083 k( 22) = ( 0.1250000 0.1680050 0.2162078), wk = 0.0052083 k( 23) = ( 0.1250000 0.1680050 0.4324156), wk = 0.0052083 k( 24) = ( 0.1250000 0.1680050 -0.6486234), wk = 0.0052083 k( 25) = ( 0.1250000 0.3774105 -0.0000000), wk = 0.0052083 k( 26) = ( 0.1250000 0.3774105 0.2162078), wk = 0.0052083 k( 27) = ( 0.1250000 0.3774105 0.4324156), wk = 0.0052083 k( 28) = ( 0.1250000 0.3774105 -0.6486234), wk = 0.0052083 k( 29) = ( 0.1250000 0.5868160 -0.0000000), wk = 0.0052083 k( 30) = ( 0.1250000 0.5868160 0.2162078), wk = 0.0052083 k( 31) = ( 0.1250000 0.5868160 0.4324156), wk = 0.0052083 k( 32) = ( 0.1250000 0.5868160 -0.6486234), wk = 0.0052083 k( 33) = ( 0.1250000 0.7962215 -0.0000000), wk = 0.0052083 k( 34) = ( 0.1250000 0.7962215 0.2162078), wk = 0.0052083 k( 35) = ( 0.1250000 0.7962215 0.4324156), wk = 0.0052083 k( 36) = ( 0.1250000 0.7962215 -0.6486234), wk = 0.0052083 k( 37) = ( 0.1250000 -0.6696171 0.0000000), wk = 0.0052083 k( 38) = ( 0.1250000 -0.6696171 0.2162078), wk = 0.0052083 k( 39) = ( 0.1250000 -0.6696171 0.4324156), wk = 0.0052083 k( 40) = ( 0.1250000 -0.6696171 -0.6486234), wk = 0.0052083 k( 41) = ( 0.1250000 -0.4602116 0.0000000), wk = 0.0052083 k( 42) = ( 0.1250000 -0.4602116 0.2162078), wk = 0.0052083 k( 43) = ( 0.1250000 -0.4602116 0.4324156), wk = 0.0052083 k( 44) = ( 0.1250000 -0.4602116 -0.6486234), wk = 0.0052083 k( 45) = ( 0.1250000 -0.2508061 0.0000000), wk = 0.0052083 k( 46) = ( 0.1250000 -0.2508061 0.2162078), wk = 0.0052083 k( 47) = ( 0.1250000 -0.2508061 0.4324156), wk = 0.0052083 k( 48) = ( 0.1250000 -0.2508061 -0.6486234), wk = 0.0052083 k( 49) = ( 0.1250000 -0.0414005 -0.0000000), wk = 0.0052083 k( 50) = ( 0.1250000 -0.0414005 0.2162078), wk = 0.0052083 k( 51) = ( 0.1250000 -0.0414005 0.4324156), wk = 0.0052083 k( 52) = ( 0.1250000 -0.0414005 -0.6486234), wk = 0.0052083 k( 53) = ( 0.2500000 0.3360099 -0.0000000), wk = 0.0052083 k( 54) = ( 0.2500000 0.3360099 0.2162078), wk = 0.0052083 k( 55) = ( 0.2500000 0.3360099 0.4324156), wk = 0.0052083 k( 56) = ( 0.2500000 0.3360099 -0.6486234), wk = 0.0052083 k( 57) = ( 0.2500000 0.5454154 -0.0000000), wk = 0.0052083 k( 58) = ( 0.2500000 0.5454154 0.2162078), wk = 0.0052083 k( 59) = ( 0.2500000 0.5454154 0.4324156), wk = 0.0052083 k( 60) = ( 0.2500000 0.5454154 -0.6486234), wk = 0.0052083 k( 61) = ( 0.2500000 0.7548209 -0.0000000), wk = 0.0052083 k( 62) = ( 0.2500000 0.7548209 0.2162078), wk = 0.0052083 k( 63) = ( 0.2500000 0.7548209 0.4324156), wk = 0.0052083 k( 64) = ( 0.2500000 0.7548209 -0.6486234), wk = 0.0052083 k( 65) = ( 0.2500000 0.9642264 -0.0000000), wk = 0.0052083 k( 66) = ( 0.2500000 0.9642264 0.2162078), wk = 0.0052083 k( 67) = ( 0.2500000 0.9642264 0.4324156), wk = 0.0052083 k( 68) = ( 0.2500000 0.9642264 -0.6486234), wk = 0.0052083 k( 69) = ( 0.2500000 -0.5016121 0.0000000), wk = 0.0052083 k( 70) = ( 0.2500000 -0.5016121 0.2162078), wk = 0.0052083 k( 71) = ( 0.2500000 -0.5016121 0.4324156), wk = 0.0052083 k( 72) = ( 0.2500000 -0.5016121 -0.6486234), wk = 0.0052083 k( 73) = ( 0.2500000 -0.2922066 0.0000000), wk = 0.0052083 k( 74) = ( 0.2500000 -0.2922066 0.2162078), wk = 0.0052083 k( 75) = ( 0.2500000 -0.2922066 0.4324156), wk = 0.0052083 k( 76) = ( 0.2500000 -0.2922066 -0.6486234), wk = 0.0052083 k( 77) = ( 0.2500000 -0.0828011 -0.0000000), wk = 0.0052083 k( 78) = ( 0.2500000 -0.0828011 0.2162078), wk = 0.0052083 k( 79) = ( 0.2500000 -0.0828011 0.4324156), wk = 0.0052083 k( 80) = ( 0.2500000 -0.0828011 -0.6486234), wk = 0.0052083 k( 81) = ( 0.2500000 0.1266044 -0.0000000), wk = 0.0052083 k( 82) = ( 0.2500000 0.1266044 0.2162078), wk = 0.0052083 k( 83) = ( 0.2500000 0.1266044 0.4324156), wk = 0.0052083 k( 84) = ( 0.2500000 0.1266044 -0.6486234), wk = 0.0052083 k( 85) = ( 0.3750000 0.5040149 -0.0000000), wk = 0.0052083 k( 86) = ( 0.3750000 0.5040149 0.2162078), wk = 0.0052083 k( 87) = ( 0.3750000 0.5040149 0.4324156), wk = 0.0052083 k( 88) = ( 0.3750000 0.5040149 -0.6486234), wk = 0.0052083 k( 89) = ( 0.3750000 0.7134204 -0.0000000), wk = 0.0052083 k( 90) = ( 0.3750000 0.7134204 0.2162078), wk = 0.0052083 k( 91) = ( 0.3750000 0.7134204 0.4324156), wk = 0.0052083 k( 92) = ( 0.3750000 0.7134204 -0.6486234), wk = 0.0052083 k( 93) = ( 0.3750000 0.9228259 -0.0000000), wk = 0.0052083 k( 94) = ( 0.3750000 0.9228259 0.2162078), wk = 0.0052083 k( 95) = ( 0.3750000 0.9228259 0.4324156), wk = 0.0052083 k( 96) = ( 0.3750000 0.9228259 -0.6486234), wk = 0.0052083 k( 97) = ( 0.3750000 1.1322314 -0.0000000), wk = 0.0052083 k( 98) = ( 0.3750000 1.1322314 0.2162078), wk = 0.0052083 k( 99) = ( 0.3750000 1.1322314 0.4324156), wk = 0.0052083 k( 100) = ( 0.3750000 1.1322314 -0.6486234), wk = 0.0052083 k( 101) = ( 0.3750000 -0.3336072 0.0000000), wk = 0.0052083 k( 102) = ( 0.3750000 -0.3336072 0.2162078), wk = 0.0052083 k( 103) = ( 0.3750000 -0.3336072 0.4324156), wk = 0.0052083 k( 104) = ( 0.3750000 -0.3336072 -0.6486234), wk = 0.0052083 k( 105) = ( 0.3750000 -0.1242016 -0.0000000), wk = 0.0052083 k( 106) = ( 0.3750000 -0.1242016 0.2162078), wk = 0.0052083 k( 107) = ( 0.3750000 -0.1242016 0.4324156), wk = 0.0052083 k( 108) = ( 0.3750000 -0.1242016 -0.6486234), wk = 0.0052083 k( 109) = ( 0.3750000 0.0852039 -0.0000000), wk = 0.0052083 k( 110) = ( 0.3750000 0.0852039 0.2162078), wk = 0.0052083 k( 111) = ( 0.3750000 0.0852039 0.4324156), wk = 0.0052083 k( 112) = ( 0.3750000 0.0852039 -0.6486234), wk = 0.0052083 k( 113) = ( 0.3750000 0.2946094 -0.0000000), wk = 0.0052083 k( 114) = ( 0.3750000 0.2946094 0.2162078), wk = 0.0052083 k( 115) = ( 0.3750000 0.2946094 0.4324156), wk = 0.0052083 k( 116) = ( 0.3750000 0.2946094 -0.6486234), wk = 0.0052083 k( 117) = ( -0.5000000 -0.6720198 0.0000000), wk = 0.0026042 k( 118) = ( -0.5000000 -0.6720198 0.2162078), wk = 0.0052083 k( 119) = ( -0.5000000 -0.6720198 0.4324156), wk = 0.0052083 k( 120) = ( -0.5000000 -0.6720198 -0.6486234), wk = 0.0026042 k( 121) = ( -0.5000000 -0.4626143 0.0000000), wk = 0.0052083 k( 122) = ( -0.5000000 -0.4626143 0.2162078), wk = 0.0052083 k( 123) = ( -0.5000000 -0.4626143 0.4324156), wk = 0.0052083 k( 124) = ( -0.5000000 -0.4626143 -0.6486234), wk = 0.0052083 k( 125) = ( -0.5000000 -0.2532088 0.0000000), wk = 0.0052083 k( 126) = ( -0.5000000 -0.2532088 0.2162078), wk = 0.0052083 k( 127) = ( -0.5000000 -0.2532088 0.4324156), wk = 0.0052083 k( 128) = ( -0.5000000 -0.2532088 -0.6486234), wk = 0.0052083 k( 129) = ( -0.5000000 -0.0438033 0.0000000), wk = 0.0052083 k( 130) = ( -0.5000000 -0.0438033 0.2162078), wk = 0.0052083 k( 131) = ( -0.5000000 -0.0438033 0.4324156), wk = 0.0052083 k( 132) = ( -0.5000000 -0.0438033 -0.6486234), wk = 0.0052083 k( 133) = ( -0.5000000 -1.5096419 0.0000000), wk = 0.0026042 k( 134) = ( -0.5000000 -1.5096419 0.2162078), wk = 0.0052083 k( 135) = ( -0.5000000 -1.5096419 0.4324156), wk = 0.0052083 k( 136) = ( -0.5000000 -1.5096419 -0.6486234), wk = 0.0026042 k( 137) = ( 0.0000000 -0.2094055 0.2162078), wk = 0.0052083 k( 138) = ( 0.0000000 -0.2094055 0.4324156), wk = 0.0052083 k( 139) = ( 0.0000000 -0.4188110 0.2162078), wk = 0.0052083 k( 140) = ( 0.0000000 -0.4188110 0.4324156), wk = 0.0052083 k( 141) = ( 0.0000000 -0.6282165 0.2162078), wk = 0.0052083 k( 142) = ( 0.0000000 -0.6282165 0.4324156), wk = 0.0052083 k( 143) = ( -0.1250000 -0.1680050 0.2162078), wk = 0.0052083 k( 144) = ( -0.1250000 -0.1680050 0.4324156), wk = 0.0052083 k( 145) = ( -0.1250000 -0.3774105 0.2162078), wk = 0.0052083 k( 146) = ( -0.1250000 -0.3774105 0.4324156), wk = 0.0052083 k( 147) = ( -0.1250000 -0.5868160 0.2162078), wk = 0.0052083 k( 148) = ( -0.1250000 -0.5868160 0.4324156), wk = 0.0052083 k( 149) = ( -0.1250000 -0.7962215 0.2162078), wk = 0.0052083 k( 150) = ( -0.1250000 -0.7962215 0.4324156), wk = 0.0052083 k( 151) = ( -0.1250000 0.6696171 0.2162078), wk = 0.0052083 k( 152) = ( -0.1250000 0.6696171 0.4324156), wk = 0.0052083 k( 153) = ( -0.1250000 0.4602116 0.2162078), wk = 0.0052083 k( 154) = ( -0.1250000 0.4602116 0.4324156), wk = 0.0052083 k( 155) = ( -0.1250000 0.2508061 0.2162078), wk = 0.0052083 k( 156) = ( -0.1250000 0.2508061 0.4324156), wk = 0.0052083 k( 157) = ( -0.1250000 0.0414005 0.2162078), wk = 0.0052083 k( 158) = ( -0.1250000 0.0414005 0.4324156), wk = 0.0052083 k( 159) = ( -0.2500000 -0.3360099 0.2162078), wk = 0.0052083 k( 160) = ( -0.2500000 -0.3360099 0.4324156), wk = 0.0052083 k( 161) = ( -0.2500000 -0.5454154 0.2162078), wk = 0.0052083 k( 162) = ( -0.2500000 -0.5454154 0.4324156), wk = 0.0052083 k( 163) = ( -0.2500000 -0.7548209 0.2162078), wk = 0.0052083 k( 164) = ( -0.2500000 -0.7548209 0.4324156), wk = 0.0052083 k( 165) = ( -0.2500000 -0.9642264 0.2162078), wk = 0.0052083 k( 166) = ( -0.2500000 -0.9642264 0.4324156), wk = 0.0052083 k( 167) = ( -0.2500000 0.5016121 0.2162078), wk = 0.0052083 k( 168) = ( -0.2500000 0.5016121 0.4324156), wk = 0.0052083 k( 169) = ( -0.2500000 0.2922066 0.2162078), wk = 0.0052083 k( 170) = ( -0.2500000 0.2922066 0.4324156), wk = 0.0052083 k( 171) = ( -0.2500000 0.0828011 0.2162078), wk = 0.0052083 k( 172) = ( -0.2500000 0.0828011 0.4324156), wk = 0.0052083 k( 173) = ( -0.2500000 -0.1266044 0.2162078), wk = 0.0052083 k( 174) = ( -0.2500000 -0.1266044 0.4324156), wk = 0.0052083 k( 175) = ( -0.3750000 -0.5040149 0.2162078), wk = 0.0052083 k( 176) = ( -0.3750000 -0.5040149 0.4324156), wk = 0.0052083 k( 177) = ( -0.3750000 -0.7134204 0.2162078), wk = 0.0052083 k( 178) = ( -0.3750000 -0.7134204 0.4324156), wk = 0.0052083 k( 179) = ( -0.3750000 -0.9228259 0.2162078), wk = 0.0052083 k( 180) = ( -0.3750000 -0.9228259 0.4324156), wk = 0.0052083 k( 181) = ( -0.3750000 -1.1322314 0.2162078), wk = 0.0052083 k( 182) = ( -0.3750000 -1.1322314 0.4324156), wk = 0.0052083 k( 183) = ( -0.3750000 0.3336072 0.2162078), wk = 0.0052083 k( 184) = ( -0.3750000 0.3336072 0.4324156), wk = 0.0052083 k( 185) = ( -0.3750000 0.1242016 0.2162078), wk = 0.0052083 k( 186) = ( -0.3750000 0.1242016 0.4324156), wk = 0.0052083 k( 187) = ( -0.3750000 -0.0852039 0.2162078), wk = 0.0052083 k( 188) = ( -0.3750000 -0.0852039 0.4324156), wk = 0.0052083 k( 189) = ( -0.3750000 -0.2946094 0.2162078), wk = 0.0052083 k( 190) = ( -0.3750000 -0.2946094 0.4324156), wk = 0.0052083 k( 191) = ( 0.5000000 0.4626143 0.2162078), wk = 0.0052083 k( 192) = ( 0.5000000 0.4626143 0.4324156), wk = 0.0052083 k( 193) = ( 0.5000000 0.2532088 0.2162078), wk = 0.0052083 k( 194) = ( 0.5000000 0.2532088 0.4324156), wk = 0.0052083 k( 195) = ( 0.5000000 0.0438033 0.2162078), wk = 0.0052083 k( 196) = ( 0.5000000 0.0438033 0.4324156), 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: 10773 G-vectors FFT dimensions: ( 36, 36, 27) Smooth grid: 7231 G-vectors FFT dimensions: ( 32, 32, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 28) NL pseudopotentials 0.02 Mb ( 29, 56) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 300) G-vector shells 0.00 Mb ( 158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 58, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99909, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 10.4 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.7 total cpu time spent up to now is 9.6 secs total energy = -81.71476873 Ry Harris-Foulkes estimate = -81.72356778 Ry estimated scf accuracy < 0.04367006 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 12.7 secs total energy = -81.71618495 Ry Harris-Foulkes estimate = -81.71654504 Ry estimated scf accuracy < 0.00244608 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.9 total cpu time spent up to now is 18.5 secs total energy = -81.71630873 Ry Harris-Foulkes estimate = -81.71653837 Ry estimated scf accuracy < 0.00040528 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 2.1 total cpu time spent up to now is 22.8 secs total energy = -81.71641857 Ry Harris-Foulkes estimate = -81.71643808 Ry estimated scf accuracy < 0.00004142 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -81.71642754 Ry Harris-Foulkes estimate = -81.71642755 Ry estimated scf accuracy < 0.00000024 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.1 total cpu time spent up to now is 31.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 897 PWs) bands (ev): -8.9659 -8.9659 -5.9428 -5.9428 -2.9211 -2.9211 0.7089 0.7089 1.8783 1.8783 2.4852 2.4852 2.8850 2.8850 4.2864 4.2864 5.2312 5.2312 6.5777 6.5777 7.6726 7.6726 8.4951 8.4951 8.7995 8.7996 10.3897 10.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2162 ( 900 PWs) bands (ev): -8.8108 -8.8108 -6.1994 -6.1994 -2.8594 -2.8594 0.3361 0.3361 1.7775 1.7775 2.6300 2.6300 3.3400 3.3400 4.2315 4.2315 5.6491 5.6491 5.9110 5.9110 7.8099 7.8099 8.1525 8.1525 9.8078 9.8078 10.0622 10.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4324 ( 910 PWs) bands (ev): -8.3611 -8.3611 -6.8690 -6.8690 -2.5022 -2.5022 -0.7032 -0.7032 2.1742 2.1742 3.0150 3.0150 3.9667 3.9667 4.1934 4.1934 4.5279 4.5279 6.8485 6.8485 7.3014 7.3014 8.1842 8.1842 9.6933 9.6933 10.9078 10.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3580 0.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6486 ( 896 PWs) bands (ev): -7.6714 -7.6714 -7.6714 -7.6714 -1.7504 -1.7504 -1.7504 -1.7504 3.0369 3.0369 3.0370 3.0370 3.5358 3.5358 3.5358 3.5358 5.7482 5.7482 5.7482 5.7482 7.9811 7.9811 7.9812 7.9812 9.9804 9.9804 9.9804 9.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094-0.0000 ( 890 PWs) bands (ev): -8.7987 -8.7987 -5.7857 -5.7857 -3.1753 -3.1753 0.8747 0.8747 1.1372 1.1372 2.0257 2.0257 2.9996 2.9996 4.1926 4.1926 5.2433 5.2433 6.6199 6.6199 8.7509 8.7509 8.9136 8.9136 9.5034 9.5034 9.6498 9.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094 0.2162 ( 890 PWs) bands (ev): -8.6452 -8.6452 -6.0507 -6.0507 -3.0491 -3.0491 0.2385 0.2385 1.5390 1.5390 1.8481 1.8481 3.6696 3.6696 3.7935 3.7935 5.7070 5.7070 5.8722 5.8722 8.8245 8.8245 8.9234 8.9234 9.7156 9.7156 10.0563 10.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094 0.4324 ( 906 PWs) bands (ev): -8.2001 -8.2001 -6.7236 -6.7236 -2.6051 -2.6051 -0.7991 -0.7991 1.9286 1.9286 2.2013 2.2013 3.1201 3.1201 4.3471 4.3471 5.1092 5.1092 6.0945 6.0945 8.6488 8.6488 8.8008 8.8008 10.1294 10.1294 10.6119 10.6119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2094-0.6486 ( 906 PWs) bands (ev): -7.5201 -7.5201 -7.5162 -7.5162 -1.8254 -1.8254 -1.8203 -1.8203 2.3943 2.3943 2.3965 2.3965 3.2195 3.2195 3.2195 3.2195 5.9289 5.9289 5.9415 5.9415 8.4555 8.4555 8.4709 8.4709 10.6388 10.6388 10.6397 10.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4188-0.0000 ( 889 PWs) bands (ev): -8.3028 -8.3028 -5.3138 -5.3138 -3.9833 -3.9833 -0.4278 -0.4278 1.3431 1.3431 1.6059 1.6059 3.3437 3.3437 4.2276 4.2276 5.1513 5.1513 6.3282 6.3282 8.3703 8.3703 9.5892 9.5892 9.7176 9.7176 10.5457 10.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4188 0.2162 ( 900 PWs) bands (ev): -8.1548 -8.1548 -5.6339 -5.6339 -3.6962 -3.6962 -0.6902 -0.6902 1.1436 1.1436 1.6031 1.6031 3.5321 3.5321 4.0947 4.0947 5.0416 5.0416 5.9025 5.9025 8.9635 8.9635 9.4022 9.4022 10.0622 10.0622 10.5649 10.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4188 0.4324 ( 905 PWs) bands (ev): -7.7272 -7.7272 -6.3172 -6.3172 -3.0599 -3.0599 -1.3732 -1.3732 0.9660 0.9660 1.7307 1.7307 2.9664 2.9664 4.3050 4.3050 4.8644 4.8644 5.4165 5.4165 9.0270 9.0270 10.4233 10.4233 11.0495 11.0496 11.2489 11.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4188-0.6486 ( 906 PWs) bands (ev): -7.0807 -7.0807 -7.0723 -7.0723 -2.2441 -2.2441 -2.2376 -2.2376 1.2767 1.2767 1.2789 1.2789 3.4364 3.4364 3.4911 3.4911 5.0579 5.0579 5.1302 5.1302 10.0924 10.0924 10.1407 10.1407 11.4483 11.4483 11.4775 11.4775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6282-0.0000 ( 907 PWs) bands (ev): -7.4968 -7.4968 -5.1806 -5.1806 -4.5259 -4.5259 -2.0362 -2.0362 1.7665 1.7665 1.9757 1.9757 3.7732 3.7732 4.3244 4.3244 4.7455 4.7455 5.4930 5.4930 8.2620 8.2620 8.8018 8.8018 9.2957 9.2957 10.4773 10.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6282 0.2162 ( 906 PWs) bands (ev): -7.3632 -7.3632 -5.3951 -5.3951 -4.2859 -4.2859 -2.1500 -2.1500 1.2708 1.2708 2.0343 2.0343 3.4714 3.4714 3.9955 3.9955 4.5961 4.5961 5.7747 5.7747 8.6535 8.6535 9.2085 9.2085 9.5489 9.5489 10.4142 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6282 0.4324 ( 901 PWs) bands (ev): -6.9852 -6.9852 -5.8591 -5.8591 -3.7717 -3.7717 -2.5297 -2.5297 0.9239 0.9239 1.8438 1.8438 2.5765 2.5765 3.5224 3.5224 4.7018 4.7018 5.7696 5.7696 9.3386 9.3386 9.8429 9.8429 10.5027 10.5027 11.5658 11.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6282-0.6486 ( 914 PWs) bands (ev): -6.4464 -6.4464 -6.4314 -6.4314 -3.1372 -3.1372 -3.1289 -3.1289 1.1793 1.1793 1.1924 1.1924 2.7909 2.7909 2.8539 2.8539 5.1441 5.1441 5.2493 5.2493 10.0163 10.0163 10.0702 10.0702 11.4100 11.4100 11.4233 11.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8376 0.0000 ( 908 PWs) bands (ev): -6.4235 -6.4235 -6.4235 -6.4235 -3.4266 -3.4266 -3.4266 -3.4266 2.1649 2.1649 2.1649 2.1649 4.1363 4.1363 4.1363 4.1363 4.7342 4.7342 4.7342 4.7342 8.5260 8.5260 8.5260 8.5260 9.3016 9.3016 9.3016 9.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8376 0.2162 ( 904 PWs) bands (ev): -6.3411 -6.3411 -6.3324 -6.3324 -3.4779 -3.4779 -3.4674 -3.4674 1.8299 1.8299 1.8914 1.8914 3.4613 3.4613 3.5424 3.5424 5.1537 5.1537 5.2598 5.2598 8.5899 8.5899 8.6558 8.6558 10.3041 10.3041 10.3186 10.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8376 0.4324 ( 908 PWs) bands (ev): -6.1478 -6.1478 -6.1305 -6.1305 -3.6173 -3.6173 -3.6028 -3.6028 1.5259 1.5259 1.6054 1.6054 2.5458 2.5458 2.6359 2.6359 5.4218 5.4218 5.5350 5.5350 9.4215 9.4215 9.5163 9.5163 10.6994 10.6994 10.7250 10.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8376-0.6486 ( 920 PWs) bands (ev): -6.0344 -6.0344 -6.0126 -6.0126 -3.7141 -3.7141 -3.7005 -3.7005 1.7429 1.7429 1.7951 1.7951 1.8354 1.8354 1.9559 1.9559 5.5289 5.5289 5.6403 5.6403 9.3012 9.3012 9.3584 9.3584 12.0545 12.0545 12.0878 12.0878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.0000 ( 890 PWs) bands (ev): -8.7987 -8.7987 -5.7857 -5.7857 -3.1753 -3.1753 0.8747 0.8747 1.1372 1.1372 2.0257 2.0257 2.9996 2.9996 4.1926 4.1926 5.2433 5.2433 6.6199 6.6199 8.7509 8.7509 8.9136 8.9136 9.5034 9.5034 9.6498 9.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 0.2162 ( 890 PWs) bands (ev): -8.6452 -8.6452 -6.0507 -6.0507 -3.0491 -3.0491 0.2385 0.2385 1.5390 1.5390 1.8481 1.8481 3.6696 3.6696 3.7935 3.7935 5.7070 5.7070 5.8722 5.8722 8.8245 8.8245 8.9234 8.9234 9.7156 9.7156 10.0563 10.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 0.4324 ( 906 PWs) bands (ev): -8.2001 -8.2001 -6.7236 -6.7236 -2.6051 -2.6051 -0.7991 -0.7991 1.9286 1.9286 2.2013 2.2013 3.1201 3.1201 4.3471 4.3471 5.1092 5.1092 6.0945 6.0945 8.6488 8.6488 8.8008 8.8008 10.1294 10.1294 10.6119 10.6119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.6486 ( 906 PWs) bands (ev): -7.5201 -7.5201 -7.5162 -7.5162 -1.8254 -1.8254 -1.8203 -1.8203 2.3943 2.3943 2.3965 2.3965 3.2195 3.2195 3.2195 3.2195 5.9289 5.9289 5.9415 5.9415 8.4555 8.4555 8.4709 8.4709 10.6388 10.6388 10.6397 10.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3774-0.0000 ( 897 PWs) bands (ev): -8.3228 -8.3228 -5.2558 -5.2558 -3.9771 -3.9771 -0.4604 -0.4604 1.2466 1.2466 1.6040 1.6040 3.3611 3.3611 4.3243 4.3243 5.1171 5.1171 6.3123 6.3123 8.5732 8.5732 9.4039 9.4039 9.5692 9.5692 10.4353 10.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774 0.2162 ( 897 PWs) bands (ev): -8.1740 -8.1740 -5.6015 -5.6015 -3.6672 -3.6672 -0.6995 -0.6995 1.2261 1.2261 1.4366 1.4366 3.6141 3.6141 4.0692 4.0692 5.0217 5.0217 5.7580 5.7580 9.2019 9.2019 9.2573 9.2573 10.0595 10.0595 10.4722 10.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774 0.4324 ( 905 PWs) bands (ev): -7.7435 -7.7435 -6.3122 -6.3122 -3.0111 -3.0111 -1.3449 -1.3449 1.0458 1.0458 1.7217 1.7217 2.8606 2.8606 4.1950 4.1950 4.7873 4.7873 5.2673 5.2673 8.9653 8.9653 10.8655 10.8655 11.0227 11.0227 11.2390 11.2390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774-0.6486 ( 900 PWs) bands (ev): -7.0902 -7.0902 -7.0818 -7.0818 -2.1945 -2.1945 -2.1887 -2.1887 1.3609 1.3609 1.3663 1.3663 3.2508 3.2508 3.2976 3.2976 4.9428 4.9428 5.0089 5.0089 10.0986 10.0986 10.1352 10.1352 11.8594 11.8594 11.8621 11.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5868-0.0000 ( 899 PWs) bands (ev): -7.5328 -7.5328 -5.1527 -5.1527 -4.4200 -4.4200 -2.1267 -2.1267 1.7542 1.7542 1.8341 1.8341 3.8308 3.8308 4.4396 4.4396 4.6264 4.6264 5.6940 5.6940 8.4715 8.4715 8.5299 8.5299 9.1493 9.1493 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5868 0.2162 ( 903 PWs) bands (ev): -7.3974 -7.3974 -5.3690 -5.3690 -4.1954 -4.1954 -2.2173 -2.2173 1.3680 1.3680 1.8585 1.8585 3.5740 3.5740 3.9501 3.9501 4.5015 4.5015 5.7768 5.7768 8.6622 8.6622 9.1110 9.1111 9.6884 9.6884 10.1823 10.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5868 0.4324 ( 900 PWs) bands (ev): -7.0133 -7.0133 -5.8529 -5.8529 -3.7033 -3.7033 -2.5427 -2.5427 1.0790 1.0790 1.8910 1.8910 2.5280 2.5280 3.3801 3.3801 4.4162 4.4162 5.5554 5.5554 9.4998 9.4998 10.1184 10.1184 10.5754 10.5754 11.6600 11.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5868-0.6486 ( 906 PWs) bands (ev): -6.4611 -6.4611 -6.4463 -6.4463 -3.1001 -3.1001 -3.0926 -3.0926 1.3661 1.3661 1.3822 1.3822 2.6150 2.6150 2.6792 2.6792 4.8129 4.8129 4.9161 4.9161 10.5933 10.5933 10.6446 10.6446 11.3836 11.3836 11.4010 11.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7962-0.0000 ( 906 PWs) bands (ev): -6.4670 -6.4670 -6.3772 -6.3772 -3.5583 -3.5583 -3.2926 -3.2926 2.0714 2.0714 2.2456 2.2456 4.1301 4.1301 4.1368 4.1368 4.5090 4.5090 5.0136 5.0136 8.2941 8.2941 8.6333 8.6333 9.3109 9.3109 9.4730 9.4730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7962 0.2162 ( 905 PWs) bands (ev): -6.3767 -6.3767 -6.2946 -6.2946 -3.5820 -3.5820 -3.3628 -3.3628 1.7547 1.7547 1.9869 1.9869 3.3905 3.3905 3.5401 3.5401 5.0224 5.0224 5.5229 5.5229 8.2732 8.2732 8.8133 8.8133 10.2129 10.2129 10.4194 10.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7962 0.4324 ( 904 PWs) bands (ev): -6.1666 -6.1666 -6.1107 -6.1107 -3.6650 -3.6650 -3.5554 -3.5554 1.4032 1.4032 1.7658 1.7658 2.3833 2.3833 2.7984 2.7984 5.1886 5.1886 5.7098 5.7098 9.1965 9.1965 9.8290 9.8290 10.5123 10.5123 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7962-0.6486 ( 904 PWs) bands (ev): -6.0343 -6.0343 -6.0125 -6.0125 -3.7135 -3.7135 -3.6999 -3.6999 1.6065 1.6065 1.6133 1.6133 2.0562 2.0562 2.1200 2.1200 5.4317 5.4317 5.5421 5.5421 9.5137 9.5137 9.5705 9.5705 12.0537 12.0537 12.0850 12.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6696 0.0000 ( 898 PWs) bands (ev): -7.4427 -7.4427 -5.2182 -5.2182 -4.6738 -4.6738 -1.9041 -1.9041 1.7518 1.7518 2.2212 2.2212 3.6194 3.6194 4.1549 4.1549 4.9824 4.9824 5.2994 5.2994 8.1336 8.1336 9.0629 9.0629 9.3646 9.3646 10.3969 10.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6696 0.2162 ( 906 PWs) bands (ev): -7.3119 -7.3119 -5.4336 -5.4336 -4.4105 -4.4105 -2.0533 -2.0533 1.1920 1.1920 2.1921 2.1921 3.3472 3.3472 3.9896 3.9896 4.9214 4.9214 5.6996 5.6996 8.4730 8.4730 9.2112 9.2112 9.8833 9.8833 10.3230 10.3230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6696 0.4324 ( 905 PWs) bands (ev): -6.9436 -6.9436 -5.8692 -5.8692 -3.8663 -3.8663 -2.5121 -2.5121 0.7583 0.7583 1.6837 1.6837 2.7466 2.7466 3.7279 3.7279 5.1792 5.1792 5.9214 5.9214 8.8664 8.8664 10.0711 10.0711 10.2589 10.2589 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6696-0.6486 ( 914 PWs) bands (ev): -6.4249 -6.4249 -6.4094 -6.4094 -3.1892 -3.1892 -3.1797 -3.1797 0.9608 0.9608 0.9704 0.9704 3.0496 3.0496 3.1150 3.1150 5.5574 5.5574 5.6730 5.6730 9.4865 9.4865 9.5538 9.5538 11.4330 11.4330 11.4380 11.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4602 0.0000 ( 897 PWs) bands (ev): -8.2522 -8.2522 -5.4527 -5.4527 -3.9987 -3.9987 -0.3452 -0.3452 1.5631 1.5631 1.6387 1.6387 3.2234 3.2234 4.0276 4.0276 5.3381 5.3381 6.3409 6.3409 8.1171 8.1171 9.6419 9.6419 9.9576 9.9576 10.8123 10.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4602 0.2162 ( 902 PWs) bands (ev): -8.1063 -8.1063 -5.7158 -5.7158 -3.7601 -3.7601 -0.6646 -0.6646 1.0624 1.0624 1.8477 1.8477 3.4418 3.4418 4.0952 4.0952 5.1861 5.1861 6.1466 6.1466 8.6711 8.6711 9.6270 9.6270 9.9583 9.9583 10.6681 10.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4602 0.4324 ( 903 PWs) bands (ev): -7.6861 -7.6861 -6.3311 -6.3311 -3.1720 -3.1720 -1.4405 -1.4405 0.8233 0.8233 1.6718 1.6718 3.3090 3.3090 4.5383 4.5383 5.0732 5.0732 5.7809 5.7809 9.1273 9.1273 9.8279 9.8279 10.8523 10.8523 11.2155 11.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4602-0.6486 ( 906 PWs) bands (ev): -7.0573 -7.0573 -7.0487 -7.0487 -2.3609 -2.3609 -2.3529 -2.3529 1.1132 1.1132 1.1165 1.1165 3.8452 3.8452 3.9170 3.9170 5.3767 5.3767 5.4655 5.4655 9.9692 9.9692 10.0712 10.0712 10.7345 10.7346 10.8252 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2508 0.0000 ( 890 PWs) bands (ev): -8.7603 -8.7603 -5.8928 -5.8928 -3.1669 -3.1669 1.0650 1.0650 1.1126 1.1126 2.0131 2.0131 2.9439 2.9439 4.1187 4.1187 5.3072 5.3072 6.8406 6.8406 8.6776 8.6776 8.8453 8.8453 9.5482 9.5482 9.7142 9.7142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2508 0.2162 ( 899 PWs) bands (ev): -8.6082 -8.6082 -6.1202 -6.1202 -3.0905 -3.0905 0.1902 0.1902 1.6386 1.6386 1.9270 1.9270 3.5593 3.5593 3.8719 3.8719 5.7847 5.7847 6.1622 6.1622 8.7605 8.7605 8.8477 8.8477 9.5922 9.5922 10.1656 10.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2508 0.4324 ( 896 PWs) bands (ev): -8.1685 -8.1685 -6.7363 -6.7363 -2.7212 -2.7212 -0.9319 -0.9319 1.8319 1.8319 2.4994 2.4994 3.1878 3.1878 4.6993 4.6993 5.1676 5.1676 6.1735 6.1735 8.7094 8.7094 8.8258 8.8258 10.0171 10.0171 10.7044 10.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2508-0.6486 ( 900 PWs) bands (ev): -7.5019 -7.5019 -7.4979 -7.4979 -1.9750 -1.9750 -1.9694 -1.9694 2.3107 2.3107 2.3217 2.3217 3.6620 3.6620 3.6741 3.6741 5.9766 5.9766 5.9886 5.9886 8.5126 8.5126 8.5305 8.5305 10.6353 10.6353 10.6445 10.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0414-0.0000 ( 893 PWs) bands (ev): -8.9453 -8.9453 -6.0010 -6.0010 -2.9117 -2.9117 0.8101 0.8101 1.8156 1.8156 2.4613 2.4613 2.8674 2.8674 4.3303 4.3303 5.2340 5.2340 6.7224 6.7224 7.6000 7.6000 8.5496 8.5496 8.8763 8.8763 10.3609 10.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0414 0.2162 ( 905 PWs) bands (ev): -8.7911 -8.7911 -6.2375 -6.2375 -2.8830 -2.8830 0.3303 0.3303 1.8373 1.8373 2.6073 2.6073 3.3403 3.3403 4.2667 4.2667 5.7153 5.7153 6.0372 6.0372 7.7856 7.7856 8.1607 8.1607 9.7432 9.7432 10.0471 10.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0414 0.4324 ( 903 PWs) bands (ev): -8.3441 -8.3441 -6.8761 -6.8761 -2.5741 -2.5741 -0.7877 -0.7877 2.3592 2.3592 2.9973 2.9973 3.9917 3.9917 4.3292 4.3292 4.5770 4.5770 6.8348 6.8348 7.3436 7.3436 8.1950 8.1950 9.7199 9.7199 10.9770 10.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0414-0.6486 ( 900 PWs) bands (ev): -7.6615 -7.6615 -7.6615 -7.6615 -1.8442 -1.8442 -1.8442 -1.8442 3.2564 3.2564 3.2565 3.2565 3.5333 3.5333 3.5333 3.5333 5.7150 5.7150 5.7150 5.7150 8.0363 8.0363 8.0363 8.0363 10.0358 10.0358 10.0358 10.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.0000 ( 889 PWs) bands (ev): -8.3028 -8.3028 -5.3138 -5.3138 -3.9833 -3.9833 -0.4278 -0.4278 1.3431 1.3431 1.6059 1.6059 3.3437 3.3437 4.2276 4.2276 5.1513 5.1513 6.3282 6.3282 8.3703 8.3703 9.5892 9.5892 9.7176 9.7176 10.5457 10.5457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.2162 ( 900 PWs) bands (ev): -8.1548 -8.1548 -5.6339 -5.6339 -3.6962 -3.6962 -0.6902 -0.6902 1.1436 1.1436 1.6031 1.6031 3.5321 3.5321 4.0947 4.0947 5.0416 5.0416 5.9025 5.9025 8.9635 8.9635 9.4022 9.4022 10.0622 10.0622 10.5649 10.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.4324 ( 905 PWs) bands (ev): -7.7272 -7.7272 -6.3172 -6.3172 -3.0599 -3.0599 -1.3732 -1.3732 0.9660 0.9660 1.7307 1.7307 2.9664 2.9664 4.3050 4.3050 4.8644 4.8644 5.4165 5.4165 9.0270 9.0270 10.4233 10.4233 11.0495 11.0495 11.2489 11.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.6486 ( 906 PWs) bands (ev): -7.0807 -7.0807 -7.0723 -7.0723 -2.2441 -2.2441 -2.2376 -2.2376 1.2767 1.2767 1.2789 1.2789 3.4364 3.4364 3.4911 3.4911 5.0579 5.0579 5.1302 5.1302 10.0924 10.0924 10.1407 10.1407 11.4483 11.4483 11.4775 11.4775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5454-0.0000 ( 899 PWs) bands (ev): -7.5328 -7.5328 -5.1527 -5.1527 -4.4200 -4.4200 -2.1267 -2.1267 1.7542 1.7542 1.8341 1.8341 3.8308 3.8308 4.4396 4.4396 4.6264 4.6264 5.6940 5.6940 8.4715 8.4715 8.5299 8.5299 9.1493 9.1493 10.2774 10.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5454 0.2162 ( 903 PWs) bands (ev): -7.3974 -7.3974 -5.3690 -5.3690 -4.1954 -4.1954 -2.2173 -2.2173 1.3680 1.3680 1.8585 1.8585 3.5740 3.5740 3.9501 3.9501 4.5015 4.5015 5.7768 5.7768 8.6622 8.6622 9.1110 9.1110 9.6884 9.6884 10.1822 10.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5454 0.4324 ( 900 PWs) bands (ev): -7.0133 -7.0133 -5.8529 -5.8529 -3.7033 -3.7033 -2.5427 -2.5427 1.0790 1.0790 1.8910 1.8910 2.5280 2.5280 3.3801 3.3801 4.4162 4.4162 5.5553 5.5553 9.4998 9.4998 10.1184 10.1184 10.5754 10.5754 11.6600 11.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5454-0.6486 ( 906 PWs) bands (ev): -6.4611 -6.4611 -6.4463 -6.4463 -3.1001 -3.1001 -3.0926 -3.0926 1.3661 1.3661 1.3822 1.3822 2.6150 2.6150 2.6792 2.6792 4.8129 4.8129 4.9161 4.9161 10.5933 10.5933 10.6446 10.6446 11.3836 11.3836 11.4010 11.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7548-0.0000 ( 893 PWs) bands (ev): -6.4844 -6.4844 -6.3570 -6.3570 -3.6124 -3.6124 -3.2361 -3.2361 2.0288 2.0288 2.2759 2.2759 4.1264 4.1264 4.1315 4.1315 4.4350 4.4350 5.1465 5.1465 8.2019 8.2019 8.5937 8.5937 9.4474 9.4474 9.5150 9.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7548 0.2162 ( 901 PWs) bands (ev): -6.3924 -6.3924 -6.2765 -6.2765 -3.6271 -3.6271 -3.3171 -3.3171 1.7182 1.7182 2.0446 2.0446 3.3389 3.3389 3.5180 3.5180 4.9854 4.9854 5.7013 5.7013 8.0838 8.0838 8.8061 8.8061 10.2889 10.2889 10.4744 10.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7548 0.4324 ( 906 PWs) bands (ev): -6.1766 -6.1766 -6.0996 -6.0996 -3.6874 -3.6874 -3.5331 -3.5331 1.3473 1.3473 1.8606 1.8606 2.3045 2.3045 2.8744 2.8744 5.0709 5.0709 5.7655 5.7655 9.1447 9.1447 9.9670 9.9670 10.4514 10.4514 11.2512 11.2512 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 = 0.2500 0.7548-0.6486 ( 914 PWs) bands (ev): -6.0345 -6.0345 -6.0127 -6.0127 -3.7132 -3.7132 -3.6995 -3.6995 1.5274 1.5274 1.5389 1.5389 2.1686 2.1686 2.2302 2.2302 5.3364 5.3364 5.4466 5.4466 9.7471 9.7471 9.8055 9.8055 12.0501 12.0501 12.0769 12.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9642-0.0000 ( 892 PWs) bands (ev): -7.4019 -7.4019 -5.2437 -5.2437 -4.7780 -4.7780 -1.8076 -1.8076 1.7317 1.7317 2.4345 2.4345 3.4521 3.4521 4.0359 4.0359 5.1637 5.1637 5.2183 5.2183 8.3568 8.3568 8.9385 8.9385 9.0979 9.0979 10.3521 10.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9642 0.2162 ( 904 PWs) bands (ev): -7.2733 -7.2733 -5.4618 -5.4618 -4.4964 -4.4964 -1.9834 -1.9834 1.1486 1.1486 2.2667 2.2667 3.3057 3.3057 3.9248 3.9248 5.3233 5.3233 5.5841 5.5841 8.1775 8.1775 9.4748 9.4748 9.9386 9.9386 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9642 0.4324 ( 914 PWs) bands (ev): -6.9126 -6.9126 -5.8774 -5.8774 -3.9322 -3.9322 -2.4999 -2.4999 0.6602 0.6602 1.5587 1.5587 2.9136 2.9136 3.8539 3.8539 5.6161 5.6161 5.9234 5.9234 8.4116 8.4116 10.2838 10.2838 10.4195 10.4195 11.3247 11.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9642-0.6486 ( 912 PWs) bands (ev): -6.4094 -6.4094 -6.3936 -6.3936 -3.2257 -3.2257 -3.2153 -3.2153 0.8273 0.8273 0.8348 0.8348 3.2509 3.2509 3.3208 3.3208 5.7882 5.7882 5.9161 5.9161 9.2968 9.2968 9.3812 9.3812 11.4239 11.4239 11.4362 11.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5016 0.0000 ( 897 PWs) bands (ev): -8.1978 -8.1978 -5.5909 -5.5909 -4.0137 -4.0137 -0.2550 -0.2550 1.5662 1.5662 1.9544 1.9544 2.9583 2.9583 3.8660 3.8660 5.6942 5.6942 6.3321 6.3321 8.0665 8.0665 9.1024 9.1024 10.0912 10.0912 10.9963 10.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5016 0.2162 ( 905 PWs) bands (ev): -8.0542 -8.0542 -5.8031 -5.8031 -3.8165 -3.8165 -0.6333 -0.6333 0.9996 0.9996 2.0118 2.0118 3.5154 3.5154 3.9635 3.9635 5.5246 5.5246 6.2504 6.2504 8.5010 8.5010 9.4867 9.4867 9.9531 9.9531 10.7401 10.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5016 0.4324 ( 902 PWs) bands (ev): -7.6425 -7.6425 -6.3483 -6.3483 -3.2767 -3.2767 -1.5061 -1.5061 0.7070 0.7070 1.5937 1.5937 3.7058 3.7058 4.6951 4.6951 5.4605 5.4605 6.0802 6.0802 8.8300 8.8300 9.7255 9.7255 10.6166 10.6166 11.0481 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5016-0.6486 ( 904 PWs) bands (ev): -7.0334 -7.0334 -7.0245 -7.0245 -2.4737 -2.4737 -2.4644 -2.4644 0.9851 0.9851 0.9921 0.9921 4.2230 4.2230 4.3093 4.3093 5.7877 5.7877 5.8972 5.8972 9.4747 9.4747 9.5806 9.5806 10.5503 10.5503 10.6480 10.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.0000 ( 900 PWs) bands (ev): -8.7023 -8.7023 -6.0435 -6.0435 -3.1549 -3.1549 1.0807 1.0807 1.3979 1.3979 1.9704 1.9704 2.7305 2.7305 4.0638 4.0638 5.6288 5.6288 7.1012 7.1012 8.5661 8.5661 8.6353 8.6353 9.5133 9.5133 9.6549 9.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.2162 ( 894 PWs) bands (ev): -8.5524 -8.5524 -6.2226 -6.2226 -3.1379 -3.1379 0.1142 0.1142 1.6202 1.6202 2.2274 2.2274 3.4506 3.4506 3.9228 3.9228 5.9833 5.9833 6.5765 6.5765 8.5761 8.5761 8.8491 8.8491 9.4012 9.4012 10.0208 10.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922 0.4324 ( 903 PWs) bands (ev): -8.1212 -8.1212 -6.7579 -6.7579 -2.8668 -2.8668 -1.1101 -1.1101 1.7459 1.7459 2.7122 2.7122 3.5509 3.5509 4.8886 4.8886 5.4874 5.4874 6.3444 6.3444 8.7505 8.7505 8.8857 8.8857 9.7385 9.7385 10.3693 10.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2922-0.6486 ( 896 PWs) bands (ev): -7.4755 -7.4755 -7.4715 -7.4715 -2.1686 -2.1686 -2.1624 -2.1624 2.2402 2.2402 2.2566 2.2566 4.3024 4.3024 4.3280 4.3280 6.0352 6.0352 6.0439 6.0439 8.6116 8.6116 8.6337 8.6337 10.3627 10.3627 10.3901 10.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828-0.0000 ( 895 PWs) bands (ev): -8.8932 -8.8932 -6.1407 -6.1407 -2.8885 -2.8885 1.0827 1.0827 1.6724 1.6724 2.4035 2.4035 2.7421 2.7421 4.4350 4.4350 5.3972 5.3972 7.0834 7.0834 7.4724 7.4724 8.6057 8.6057 8.8452 8.8452 10.2941 10.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828 0.2162 ( 893 PWs) bands (ev): -8.7409 -8.7409 -6.3318 -6.3318 -2.9296 -2.9296 0.2725 0.2725 2.0551 2.0551 2.5576 2.5576 3.2966 3.2966 4.3494 4.3494 5.8970 5.8970 6.4209 6.4209 7.7154 7.7154 8.1671 8.1671 9.4673 9.4673 10.0225 10.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828 0.4324 ( 902 PWs) bands (ev): -8.3015 -8.3015 -6.8954 -6.8954 -2.7292 -2.7292 -0.9840 -0.9840 2.8327 2.8327 2.9655 2.9655 4.0297 4.0297 4.3565 4.3565 5.0236 5.0236 6.7909 6.7909 7.4750 7.4750 8.1964 8.1964 9.7918 9.7919 10.5201 10.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0828-0.6486 ( 900 PWs) bands (ev): -7.6373 -7.6373 -7.6373 -7.6373 -2.0517 -2.0517 -2.0517 -2.0517 3.5009 3.5009 3.5009 3.5009 3.8454 3.8454 3.8454 3.8454 5.6235 5.6235 5.6235 5.6235 8.1727 8.1727 8.1728 8.1728 10.1759 10.1759 10.1759 10.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1266-0.0000 ( 890 PWs) bands (ev): -8.7603 -8.7603 -5.8928 -5.8928 -3.1669 -3.1669 1.0650 1.0650 1.1126 1.1126 2.0131 2.0131 2.9439 2.9439 4.1187 4.1187 5.3072 5.3072 6.8406 6.8406 8.6776 8.6776 8.8453 8.8453 9.5482 9.5482 9.7142 9.7142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1266 0.2162 ( 899 PWs) bands (ev): -8.6082 -8.6082 -6.1202 -6.1202 -3.0905 -3.0905 0.1902 0.1902 1.6386 1.6386 1.9270 1.9270 3.5593 3.5593 3.8719 3.8719 5.7847 5.7847 6.1622 6.1622 8.7605 8.7605 8.8477 8.8477 9.5922 9.5922 10.1656 10.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1266 0.4324 ( 896 PWs) bands (ev): -8.1685 -8.1685 -6.7363 -6.7363 -2.7212 -2.7212 -0.9319 -0.9319 1.8319 1.8319 2.4994 2.4994 3.1878 3.1878 4.6993 4.6993 5.1676 5.1676 6.1735 6.1735 8.7094 8.7094 8.8258 8.8258 10.0171 10.0171 10.7044 10.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1266-0.6486 ( 900 PWs) bands (ev): -7.5019 -7.5019 -7.4979 -7.4979 -1.9750 -1.9750 -1.9694 -1.9694 2.3107 2.3107 2.3217 2.3217 3.6620 3.6620 3.6741 3.6741 5.9766 5.9766 5.9886 5.9886 8.5126 8.5126 8.5305 8.5305 10.6353 10.6353 10.6445 10.6445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5040-0.0000 ( 907 PWs) bands (ev): -7.4968 -7.4968 -5.1806 -5.1806 -4.5259 -4.5259 -2.0362 -2.0362 1.7665 1.7665 1.9757 1.9757 3.7732 3.7732 4.3244 4.3244 4.7455 4.7455 5.4930 5.4930 8.2620 8.2620 8.8018 8.8018 9.2957 9.2957 10.4773 10.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5040 0.2162 ( 906 PWs) bands (ev): -7.3632 -7.3632 -5.3951 -5.3951 -4.2859 -4.2859 -2.1500 -2.1500 1.2708 1.2708 2.0343 2.0343 3.4714 3.4714 3.9955 3.9955 4.5961 4.5961 5.7747 5.7747 8.6535 8.6535 9.2085 9.2085 9.5489 9.5489 10.4142 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5040 0.4324 ( 901 PWs) bands (ev): -6.9852 -6.9852 -5.8591 -5.8591 -3.7717 -3.7717 -2.5297 -2.5297 0.9239 0.9239 1.8438 1.8438 2.5765 2.5765 3.5224 3.5224 4.7018 4.7018 5.7696 5.7696 9.3386 9.3386 9.8429 9.8429 10.5027 10.5027 11.5658 11.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5040-0.6486 ( 914 PWs) bands (ev): -6.4464 -6.4464 -6.4314 -6.4314 -3.1372 -3.1372 -3.1289 -3.1289 1.1793 1.1793 1.1924 1.1924 2.7909 2.7909 2.8539 2.8539 5.1441 5.1441 5.2493 5.2493 10.0163 10.0163 10.0702 10.0702 11.4100 11.4100 11.4233 11.4233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7134-0.0000 ( 906 PWs) bands (ev): -6.4670 -6.4670 -6.3772 -6.3772 -3.5583 -3.5583 -3.2926 -3.2926 2.0714 2.0714 2.2456 2.2456 4.1301 4.1301 4.1368 4.1368 4.5090 4.5090 5.0136 5.0136 8.2941 8.2941 8.6333 8.6333 9.3109 9.3109 9.4730 9.4730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7134 0.2162 ( 905 PWs) bands (ev): -6.3767 -6.3767 -6.2946 -6.2946 -3.5820 -3.5820 -3.3628 -3.3628 1.7547 1.7547 1.9869 1.9869 3.3905 3.3905 3.5401 3.5401 5.0224 5.0224 5.5229 5.5229 8.2732 8.2732 8.8133 8.8133 10.2129 10.2129 10.4194 10.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7134 0.4324 ( 904 PWs) bands (ev): -6.1666 -6.1666 -6.1107 -6.1107 -3.6650 -3.6650 -3.5554 -3.5554 1.4032 1.4032 1.7658 1.7658 2.3833 2.3833 2.7984 2.7984 5.1886 5.1886 5.7098 5.7098 9.1965 9.1965 9.8290 9.8290 10.5123 10.5123 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7134-0.6486 ( 904 PWs) bands (ev): -6.0343 -6.0343 -6.0125 -6.0125 -3.7135 -3.7135 -3.6999 -3.6999 1.6065 1.6065 1.6133 1.6133 2.0562 2.0562 2.1200 2.1200 5.4317 5.4317 5.5421 5.5421 9.5137 9.5137 9.5705 9.5705 12.0537 12.0537 12.0850 12.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9228-0.0000 ( 892 PWs) bands (ev): -7.4019 -7.4019 -5.2437 -5.2437 -4.7780 -4.7780 -1.8076 -1.8076 1.7317 1.7317 2.4345 2.4345 3.4521 3.4521 4.0359 4.0359 5.1637 5.1637 5.2183 5.2183 8.3568 8.3568 8.9385 8.9385 9.0979 9.0979 10.3521 10.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9228 0.2162 ( 904 PWs) bands (ev): -7.2733 -7.2733 -5.4618 -5.4618 -4.4964 -4.4964 -1.9834 -1.9834 1.1486 1.1486 2.2667 2.2667 3.3057 3.3057 3.9248 3.9248 5.3233 5.3233 5.5841 5.5841 8.1775 8.1775 9.4748 9.4748 9.9386 9.9386 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9228 0.4324 ( 914 PWs) bands (ev): -6.9126 -6.9126 -5.8774 -5.8774 -3.9322 -3.9322 -2.4999 -2.4999 0.6602 0.6602 1.5587 1.5587 2.9136 2.9136 3.8539 3.8539 5.6161 5.6161 5.9234 5.9234 8.4116 8.4116 10.2838 10.2838 10.4195 10.4195 11.3247 11.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9228-0.6486 ( 912 PWs) bands (ev): -6.4094 -6.4094 -6.3936 -6.3936 -3.2257 -3.2257 -3.2153 -3.2153 0.8273 0.8273 0.8348 0.8348 3.2509 3.2509 3.3208 3.3208 5.7882 5.7882 5.9161 5.9161 9.2968 9.2968 9.3812 9.3812 11.4239 11.4239 11.4362 11.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1322-0.0000 ( 891 PWs) bands (ev): -8.1739 -8.1739 -5.6482 -5.6482 -4.0199 -4.0199 -0.2150 -0.2150 1.5526 1.5526 2.1801 2.1801 2.7491 2.7491 3.8087 3.8087 5.9043 5.9043 6.3252 6.3252 8.3076 8.3076 8.5026 8.5026 10.1070 10.1070 11.0297 11.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1322 0.2162 ( 903 PWs) bands (ev): -8.0314 -8.0314 -5.8411 -5.8411 -3.8380 -3.8380 -0.6182 -0.6182 0.9705 0.9705 2.0644 2.0644 3.7154 3.7154 3.7448 3.7448 5.7872 5.7872 6.2044 6.2044 8.4676 8.4676 9.2048 9.2048 10.0573 10.0573 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1322 0.4324 ( 912 PWs) bands (ev): -7.6235 -7.6235 -6.3566 -6.3566 -3.3181 -3.3181 -1.5330 -1.5330 0.6621 0.6621 1.5636 1.5636 3.8874 3.8874 4.7166 4.7166 5.8000 5.8000 6.0881 6.0881 8.5558 8.5558 9.8199 9.8199 10.5571 10.5571 10.9555 10.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1322-0.6486 ( 912 PWs) bands (ev): -7.0234 -7.0234 -7.0144 -7.0144 -2.5196 -2.5196 -2.5098 -2.5098 0.9390 0.9390 0.9472 0.9472 4.3740 4.3740 4.4653 4.4653 6.0049 6.0049 6.1264 6.1264 9.1662 9.1662 9.2675 9.2675 10.5928 10.5928 10.6869 10.6869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3336 0.0000 ( 897 PWs) bands (ev): -8.6581 -8.6581 -6.1502 -6.1502 -3.1463 -3.1463 1.0679 1.0679 1.7648 1.7648 1.9242 1.9242 2.4016 2.4016 4.0518 4.0518 6.1306 6.1306 7.2500 7.2500 8.0761 8.0761 8.6230 8.6230 9.3400 9.3400 9.6464 9.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3336 0.2162 ( 904 PWs) bands (ev): -8.5102 -8.5102 -6.2987 -6.2987 -3.1649 -3.1649 0.0580 0.0580 1.5698 1.5698 2.5404 2.5404 3.3233 3.3233 3.9287 3.9287 6.3550 6.3550 6.7938 6.7938 8.3172 8.3172 8.9139 8.9139 9.0924 9.0924 9.8849 9.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3336 0.4324 ( 896 PWs) bands (ev): -8.0856 -8.0856 -6.7758 -6.7758 -2.9587 -2.9587 -1.2303 -1.2303 1.6932 1.6932 2.7738 2.7738 4.0341 4.0341 4.7604 4.7604 5.8898 5.8898 6.5343 6.5343 8.7300 8.7300 8.9068 8.9068 9.3673 9.3673 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3336-0.6486 ( 902 PWs) bands (ev): -7.4566 -7.4566 -7.4524 -7.4524 -2.2955 -2.2955 -2.2890 -2.2890 2.2020 2.2020 2.2205 2.2205 4.8218 4.8218 4.8622 4.8622 6.0627 6.0627 6.0636 6.0636 8.7044 8.7044 8.7308 8.7308 9.8154 9.8154 9.8401 9.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1242-0.0000 ( 890 PWs) bands (ev): -8.8370 -8.8370 -6.2798 -6.2798 -2.8647 -2.8647 1.4558 1.4558 1.5387 1.5387 2.3194 2.3194 2.4741 2.4741 4.5371 4.5371 5.8667 5.8667 7.2811 7.2811 7.6095 7.6095 8.2876 8.2876 8.6060 8.6060 10.2298 10.2298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7128 0.7128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1242 0.2162 ( 895 PWs) bands (ev): -8.6870 -8.6870 -6.4308 -6.4308 -2.9643 -2.9643 0.1768 0.1768 2.3814 2.3814 2.5311 2.5311 3.1349 3.1349 4.4282 4.4282 6.2915 6.2915 6.8351 6.8351 7.6255 7.6255 8.1133 8.1133 8.9232 8.9232 10.0110 10.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1242 0.4324 ( 898 PWs) bands (ev): -8.2558 -8.2558 -6.9183 -6.9183 -2.8629 -2.8629 -1.1693 -1.1693 2.9104 2.9104 3.4418 3.4418 4.0575 4.0575 4.2287 4.2287 5.6500 5.6500 6.7198 6.7198 7.6703 7.6703 8.1407 8.1407 9.8143 9.8143 9.8827 9.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1242-0.6486 ( 896 PWs) bands (ev): -7.6126 -7.6126 -7.6126 -7.6126 -2.2387 -2.2387 -2.2387 -2.2387 3.4908 3.4908 3.4908 3.4908 4.5294 4.5294 4.5294 4.5294 5.4728 5.4728 5.4728 5.4728 8.3210 8.3210 8.3211 8.3211 10.3259 10.3259 10.3259 10.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0852-0.0000 ( 900 PWs) bands (ev): -8.7023 -8.7023 -6.0435 -6.0435 -3.1549 -3.1549 1.0807 1.0807 1.3979 1.3979 1.9704 1.9704 2.7305 2.7305 4.0638 4.0638 5.6288 5.6288 7.1012 7.1012 8.5661 8.5661 8.6353 8.6353 9.5133 9.5133 9.6549 9.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0852 0.2162 ( 894 PWs) bands (ev): -8.5524 -8.5524 -6.2226 -6.2226 -3.1379 -3.1379 0.1142 0.1142 1.6202 1.6202 2.2274 2.2274 3.4506 3.4506 3.9228 3.9228 5.9833 5.9833 6.5765 6.5765 8.5761 8.5761 8.8491 8.8491 9.4012 9.4012 10.0208 10.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0852 0.4324 ( 903 PWs) bands (ev): -8.1212 -8.1212 -6.7579 -6.7579 -2.8668 -2.8668 -1.1101 -1.1101 1.7459 1.7459 2.7122 2.7122 3.5509 3.5509 4.8886 4.8886 5.4874 5.4874 6.3444 6.3444 8.7505 8.7505 8.8857 8.8857 9.7385 9.7385 10.3693 10.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0852-0.6486 ( 896 PWs) bands (ev): -7.4755 -7.4755 -7.4715 -7.4715 -2.1686 -2.1686 -2.1624 -2.1624 2.2402 2.2402 2.2566 2.2566 4.3024 4.3024 4.3280 4.3280 6.0352 6.0352 6.0439 6.0439 8.6116 8.6116 8.6337 8.6337 10.3627 10.3627 10.3901 10.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946-0.0000 ( 897 PWs) bands (ev): -8.2522 -8.2522 -5.4527 -5.4527 -3.9987 -3.9987 -0.3452 -0.3452 1.5631 1.5631 1.6387 1.6387 3.2234 3.2234 4.0276 4.0276 5.3381 5.3381 6.3409 6.3409 8.1171 8.1171 9.6419 9.6419 9.9576 9.9576 10.8123 10.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946 0.2162 ( 902 PWs) bands (ev): -8.1063 -8.1063 -5.7158 -5.7158 -3.7601 -3.7601 -0.6646 -0.6646 1.0624 1.0624 1.8477 1.8477 3.4418 3.4418 4.0952 4.0952 5.1861 5.1861 6.1466 6.1466 8.6711 8.6711 9.6270 9.6270 9.9583 9.9583 10.6681 10.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946 0.4324 ( 903 PWs) bands (ev): -7.6861 -7.6861 -6.3311 -6.3311 -3.1720 -3.1720 -1.4405 -1.4405 0.8233 0.8233 1.6718 1.6718 3.3090 3.3090 4.5383 4.5383 5.0732 5.0732 5.7809 5.7809 9.1273 9.1273 9.8279 9.8279 10.8523 10.8523 11.2155 11.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2946-0.6486 ( 906 PWs) bands (ev): -7.0573 -7.0573 -7.0487 -7.0487 -2.3609 -2.3609 -2.3529 -2.3529 1.1132 1.1132 1.1165 1.1165 3.8452 3.8452 3.9170 3.9170 5.3767 5.3767 5.4655 5.4655 9.9692 9.9692 10.0712 10.0712 10.7346 10.7346 10.8252 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6720 0.0000 ( 908 PWs) bands (ev): -6.4235 -6.4235 -6.4235 -6.4235 -3.4266 -3.4266 -3.4266 -3.4266 2.1649 2.1649 2.1649 2.1649 4.1363 4.1363 4.1363 4.1363 4.7342 4.7342 4.7342 4.7342 8.5260 8.5260 8.5260 8.5260 9.3016 9.3016 9.3016 9.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6720 0.2162 ( 904 PWs) bands (ev): -6.3411 -6.3411 -6.3324 -6.3324 -3.4779 -3.4779 -3.4674 -3.4674 1.8299 1.8299 1.8914 1.8914 3.4613 3.4613 3.5424 3.5424 5.1537 5.1537 5.2598 5.2598 8.5899 8.5899 8.6558 8.6558 10.3041 10.3041 10.3186 10.3186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6720 0.4324 ( 908 PWs) bands (ev): -6.1478 -6.1478 -6.1305 -6.1305 -3.6173 -3.6173 -3.6028 -3.6028 1.5259 1.5259 1.6054 1.6054 2.5458 2.5458 2.6359 2.6359 5.4218 5.4218 5.5350 5.5350 9.4215 9.4215 9.5163 9.5163 10.6994 10.6994 10.7250 10.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6720-0.6486 ( 920 PWs) bands (ev): -6.0344 -6.0344 -6.0126 -6.0126 -3.7141 -3.7141 -3.7005 -3.7005 1.7429 1.7429 1.7951 1.7951 1.8354 1.8354 1.9559 1.9559 5.5289 5.5289 5.6403 5.6403 9.3012 9.3012 9.3584 9.3584 12.0545 12.0545 12.0878 12.0878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4626 0.0000 ( 898 PWs) bands (ev): -7.4427 -7.4427 -5.2182 -5.2182 -4.6738 -4.6738 -1.9041 -1.9041 1.7518 1.7518 2.2212 2.2212 3.6194 3.6194 4.1549 4.1549 4.9824 4.9824 5.2994 5.2994 8.1336 8.1336 9.0629 9.0629 9.3646 9.3646 10.3969 10.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4626 0.2162 ( 906 PWs) bands (ev): -7.3119 -7.3119 -5.4336 -5.4336 -4.4105 -4.4105 -2.0533 -2.0533 1.1920 1.1920 2.1921 2.1921 3.3471 3.3471 3.9896 3.9896 4.9214 4.9214 5.6996 5.6996 8.4730 8.4730 9.2112 9.2112 9.8833 9.8833 10.3230 10.3230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4626 0.4324 ( 905 PWs) bands (ev): -6.9436 -6.9436 -5.8692 -5.8692 -3.8663 -3.8663 -2.5121 -2.5121 0.7583 0.7583 1.6837 1.6837 2.7466 2.7466 3.7279 3.7279 5.1792 5.1792 5.9214 5.9214 8.8664 8.8664 10.0711 10.0711 10.2589 10.2589 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4626-0.6486 ( 914 PWs) bands (ev): -6.4249 -6.4249 -6.4094 -6.4094 -3.1892 -3.1892 -3.1797 -3.1797 0.9608 0.9608 0.9704 0.9704 3.0496 3.0496 3.1150 3.1150 5.5574 5.5574 5.6730 5.6730 9.4865 9.4865 9.5538 9.5538 11.4330 11.4330 11.4380 11.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2532 0.0000 ( 897 PWs) bands (ev): -8.1978 -8.1978 -5.5909 -5.5909 -4.0137 -4.0137 -0.2550 -0.2550 1.5662 1.5662 1.9544 1.9544 2.9583 2.9583 3.8660 3.8660 5.6942 5.6942 6.3321 6.3321 8.0665 8.0665 9.1024 9.1024 10.0912 10.0912 10.9963 10.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2532 0.2162 ( 905 PWs) bands (ev): -8.0542 -8.0542 -5.8031 -5.8031 -3.8165 -3.8165 -0.6333 -0.6333 0.9996 0.9996 2.0118 2.0118 3.5154 3.5154 3.9635 3.9635 5.5246 5.5246 6.2504 6.2504 8.5010 8.5010 9.4867 9.4867 9.9531 9.9531 10.7401 10.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2532 0.4324 ( 902 PWs) bands (ev): -7.6425 -7.6425 -6.3483 -6.3483 -3.2767 -3.2767 -1.5061 -1.5061 0.7070 0.7070 1.5937 1.5937 3.7058 3.7058 4.6951 4.6951 5.4605 5.4605 6.0802 6.0802 8.8300 8.8300 9.7255 9.7255 10.6166 10.6166 11.0482 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2532-0.6486 ( 904 PWs) bands (ev): -7.0334 -7.0334 -7.0245 -7.0245 -2.4737 -2.4737 -2.4644 -2.4644 0.9851 0.9851 0.9921 0.9921 4.2230 4.2230 4.3093 4.3093 5.7877 5.7877 5.8972 5.8972 9.4747 9.4747 9.5806 9.5806 10.5503 10.5503 10.6480 10.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0438 0.0000 ( 897 PWs) bands (ev): -8.6581 -8.6581 -6.1502 -6.1502 -3.1463 -3.1463 1.0679 1.0679 1.7648 1.7648 1.9242 1.9242 2.4016 2.4016 4.0518 4.0518 6.1306 6.1306 7.2500 7.2500 8.0761 8.0761 8.6230 8.6230 9.3400 9.3400 9.6464 9.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0438 0.2162 ( 904 PWs) bands (ev): -8.5102 -8.5102 -6.2987 -6.2987 -3.1649 -3.1649 0.0580 0.0580 1.5698 1.5698 2.5404 2.5404 3.3233 3.3233 3.9287 3.9287 6.3550 6.3550 6.7938 6.7938 8.3172 8.3172 8.9139 8.9139 9.0924 9.0924 9.8849 9.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0438 0.4324 ( 896 PWs) bands (ev): -8.0856 -8.0856 -6.7758 -6.7758 -2.9587 -2.9587 -1.2303 -1.2303 1.6932 1.6932 2.7738 2.7738 4.0341 4.0341 4.7605 4.7605 5.8898 5.8898 6.5343 6.5343 8.7300 8.7300 8.9068 8.9068 9.3673 9.3673 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0438-0.6486 ( 902 PWs) bands (ev): -7.4566 -7.4566 -7.4524 -7.4524 -2.2955 -2.2955 -2.2890 -2.2890 2.2020 2.2020 2.2205 2.2205 4.8218 4.8218 4.8622 4.8622 6.0627 6.0627 6.0636 6.0636 8.7044 8.7044 8.7308 8.7308 9.8154 9.8154 9.8401 9.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5096 0.0000 ( 902 PWs) bands (ev): -8.8124 -8.8124 -6.3381 -6.3381 -2.8548 -2.8548 1.4854 1.4854 1.7447 1.7447 2.1209 2.1209 2.3756 2.3756 4.5779 4.5779 6.2627 6.2627 7.2608 7.2608 7.8157 7.8157 7.8371 7.8371 8.5258 8.5258 10.2042 10.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9168 0.9168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5096 0.2162 ( 902 PWs) bands (ev): -8.6635 -8.6635 -6.4733 -6.4733 -2.9756 -2.9756 0.1311 0.1311 2.4639 2.4639 2.7088 2.7088 2.9292 2.9292 4.4600 4.4600 6.6626 6.6626 6.9633 6.9633 7.5289 7.5289 8.0358 8.0358 8.6219 8.6219 10.0091 10.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5096 0.4324 ( 894 PWs) bands (ev): -8.2359 -8.2359 -6.9291 -6.9291 -2.9130 -2.9130 -1.2434 -1.2434 2.8962 2.8962 3.8814 3.8814 3.9698 3.9698 4.0909 4.0909 5.9871 5.9871 6.6512 6.6512 7.8425 7.8425 8.0244 8.0244 9.5084 9.5084 9.9167 9.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.5096-0.6486 ( 880 PWs) bands (ev): -7.6021 -7.6021 -7.6021 -7.6021 -2.3111 -2.3111 -2.3111 -2.3111 3.4854 3.4854 3.4854 3.4854 4.9684 4.9684 4.9684 4.9684 5.2863 5.2863 5.2863 5.2863 8.3925 8.3925 8.3925 8.3925 10.1218 10.1218 10.1218 10.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2094 0.2162 ( 890 PWs) bands (ev): -8.6452 -8.6452 -6.0507 -6.0507 -3.0491 -3.0491 0.2385 0.2385 1.5390 1.5390 1.8481 1.8481 3.6696 3.6696 3.7935 3.7935 5.7070 5.7070 5.8722 5.8722 8.8245 8.8245 8.9234 8.9234 9.7156 9.7156 10.0563 10.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2094 0.4324 ( 906 PWs) bands (ev): -8.2001 -8.2001 -6.7236 -6.7236 -2.6051 -2.6051 -0.7991 -0.7991 1.9286 1.9286 2.2013 2.2013 3.1201 3.1201 4.3471 4.3471 5.1092 5.1092 6.0945 6.0945 8.6488 8.6488 8.8008 8.8008 10.1294 10.1294 10.6119 10.6119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4188 0.2162 ( 900 PWs) bands (ev): -8.1548 -8.1548 -5.6339 -5.6339 -3.6962 -3.6962 -0.6902 -0.6902 1.1436 1.1436 1.6031 1.6031 3.5321 3.5321 4.0947 4.0947 5.0416 5.0416 5.9025 5.9025 8.9635 8.9635 9.4022 9.4022 10.0622 10.0622 10.5649 10.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4188 0.4324 ( 905 PWs) bands (ev): -7.7272 -7.7272 -6.3172 -6.3172 -3.0599 -3.0599 -1.3732 -1.3732 0.9660 0.9660 1.7307 1.7307 2.9664 2.9664 4.3050 4.3050 4.8644 4.8644 5.4165 5.4165 9.0270 9.0270 10.4233 10.4233 11.0495 11.0495 11.2489 11.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6282 0.2162 ( 906 PWs) bands (ev): -7.3632 -7.3632 -5.3951 -5.3951 -4.2859 -4.2859 -2.1500 -2.1500 1.2708 1.2708 2.0343 2.0343 3.4714 3.4714 3.9955 3.9955 4.5961 4.5961 5.7747 5.7747 8.6535 8.6535 9.2085 9.2085 9.5489 9.5489 10.4142 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6282 0.4324 ( 901 PWs) bands (ev): -6.9852 -6.9852 -5.8591 -5.8591 -3.7717 -3.7717 -2.5297 -2.5297 0.9239 0.9239 1.8438 1.8438 2.5765 2.5765 3.5224 3.5224 4.7018 4.7018 5.7696 5.7696 9.3386 9.3386 9.8429 9.8429 10.5027 10.5027 11.5658 11.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.1680 0.2162 ( 890 PWs) bands (ev): -8.6452 -8.6452 -6.0507 -6.0507 -3.0491 -3.0491 0.2385 0.2385 1.5390 1.5390 1.8481 1.8481 3.6696 3.6696 3.7935 3.7935 5.7070 5.7070 5.8722 5.8722 8.8245 8.8245 8.9234 8.9234 9.7156 9.7156 10.0563 10.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.1680 0.4324 ( 906 PWs) bands (ev): -8.2001 -8.2001 -6.7236 -6.7236 -2.6051 -2.6051 -0.7991 -0.7991 1.9286 1.9286 2.2013 2.2013 3.1201 3.1201 4.3471 4.3471 5.1092 5.1092 6.0945 6.0945 8.6488 8.6488 8.8008 8.8008 10.1294 10.1294 10.6119 10.6119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3774 0.2162 ( 897 PWs) bands (ev): -8.1740 -8.1740 -5.6015 -5.6015 -3.6672 -3.6672 -0.6995 -0.6995 1.2261 1.2261 1.4366 1.4366 3.6141 3.6141 4.0692 4.0692 5.0217 5.0217 5.7580 5.7580 9.2019 9.2019 9.2573 9.2573 10.0595 10.0595 10.4722 10.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3774 0.4324 ( 905 PWs) bands (ev): -7.7435 -7.7435 -6.3122 -6.3122 -3.0111 -3.0111 -1.3449 -1.3449 1.0458 1.0458 1.7217 1.7217 2.8606 2.8606 4.1950 4.1950 4.7873 4.7873 5.2673 5.2673 8.9653 8.9653 10.8655 10.8655 11.0227 11.0227 11.2390 11.2390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5868 0.2162 ( 903 PWs) bands (ev): -7.3974 -7.3974 -5.3690 -5.3690 -4.1954 -4.1954 -2.2173 -2.2173 1.3680 1.3680 1.8585 1.8585 3.5740 3.5740 3.9501 3.9501 4.5015 4.5015 5.7768 5.7768 8.6622 8.6622 9.1110 9.1110 9.6884 9.6884 10.1822 10.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5868 0.4324 ( 900 PWs) bands (ev): -7.0133 -7.0133 -5.8529 -5.8529 -3.7033 -3.7033 -2.5427 -2.5427 1.0790 1.0790 1.8910 1.8910 2.5280 2.5280 3.3801 3.3801 4.4162 4.4162 5.5553 5.5553 9.4998 9.4998 10.1184 10.1184 10.5754 10.5754 11.6600 11.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.7962 0.2162 ( 905 PWs) bands (ev): -6.3767 -6.3767 -6.2946 -6.2946 -3.5820 -3.5820 -3.3628 -3.3628 1.7547 1.7547 1.9869 1.9869 3.3905 3.3905 3.5401 3.5401 5.0224 5.0224 5.5229 5.5229 8.2732 8.2732 8.8133 8.8133 10.2129 10.2129 10.4194 10.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.7962 0.4324 ( 904 PWs) bands (ev): -6.1666 -6.1666 -6.1107 -6.1107 -3.6650 -3.6650 -3.5554 -3.5554 1.4032 1.4032 1.7658 1.7658 2.3833 2.3833 2.7984 2.7984 5.1886 5.1886 5.7098 5.7098 9.1965 9.1965 9.8290 9.8290 10.5123 10.5123 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6696 0.2162 ( 906 PWs) bands (ev): -7.3119 -7.3119 -5.4336 -5.4336 -4.4105 -4.4105 -2.0533 -2.0533 1.1920 1.1920 2.1921 2.1921 3.3471 3.3471 3.9896 3.9896 4.9214 4.9214 5.6996 5.6996 8.4730 8.4730 9.2112 9.2112 9.8833 9.8833 10.3230 10.3230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6696 0.4324 ( 905 PWs) bands (ev): -6.9436 -6.9436 -5.8692 -5.8692 -3.8663 -3.8663 -2.5121 -2.5121 0.7583 0.7583 1.6837 1.6837 2.7466 2.7466 3.7279 3.7279 5.1792 5.1792 5.9214 5.9214 8.8664 8.8664 10.0711 10.0711 10.2589 10.2589 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4602 0.2162 ( 902 PWs) bands (ev): -8.1063 -8.1063 -5.7158 -5.7158 -3.7601 -3.7601 -0.6646 -0.6646 1.0624 1.0624 1.8477 1.8477 3.4417 3.4417 4.0952 4.0952 5.1861 5.1861 6.1466 6.1466 8.6711 8.6711 9.6270 9.6270 9.9583 9.9583 10.6681 10.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4602 0.4324 ( 903 PWs) bands (ev): -7.6861 -7.6861 -6.3311 -6.3311 -3.1720 -3.1720 -1.4405 -1.4405 0.8233 0.8233 1.6718 1.6718 3.3090 3.3090 4.5383 4.5383 5.0732 5.0732 5.7810 5.7810 9.1273 9.1273 9.8279 9.8279 10.8523 10.8523 11.2155 11.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2508 0.2162 ( 899 PWs) bands (ev): -8.6082 -8.6082 -6.1202 -6.1202 -3.0905 -3.0905 0.1902 0.1902 1.6386 1.6386 1.9271 1.9271 3.5593 3.5593 3.8719 3.8719 5.7847 5.7847 6.1622 6.1622 8.7604 8.7604 8.8477 8.8477 9.5922 9.5922 10.1656 10.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2508 0.4324 ( 896 PWs) bands (ev): -8.1685 -8.1685 -6.7363 -6.7363 -2.7212 -2.7212 -0.9319 -0.9319 1.8319 1.8319 2.4994 2.4994 3.1878 3.1878 4.6993 4.6993 5.1676 5.1676 6.1735 6.1735 8.7094 8.7094 8.8258 8.8258 10.0170 10.0170 10.7044 10.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0414 0.2162 ( 905 PWs) bands (ev): -8.7911 -8.7911 -6.2375 -6.2375 -2.8830 -2.8830 0.3303 0.3303 1.8373 1.8373 2.6073 2.6073 3.3403 3.3403 4.2667 4.2667 5.7153 5.7153 6.0372 6.0372 7.7856 7.7856 8.1607 8.1607 9.7432 9.7432 10.0471 10.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0414 0.4324 ( 903 PWs) bands (ev): -8.3441 -8.3441 -6.8761 -6.8761 -2.5741 -2.5741 -0.7877 -0.7877 2.3592 2.3592 2.9973 2.9973 3.9917 3.9917 4.3292 4.3292 4.5770 4.5770 6.8348 6.8348 7.3436 7.3436 8.1950 8.1950 9.7199 9.7199 10.9770 10.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3360 0.2162 ( 900 PWs) bands (ev): -8.1548 -8.1548 -5.6339 -5.6339 -3.6962 -3.6962 -0.6902 -0.6902 1.1436 1.1436 1.6031 1.6031 3.5321 3.5321 4.0947 4.0947 5.0416 5.0416 5.9025 5.9025 8.9635 8.9635 9.4022 9.4022 10.0622 10.0622 10.5649 10.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3360 0.4324 ( 905 PWs) bands (ev): -7.7272 -7.7272 -6.3172 -6.3172 -3.0599 -3.0599 -1.3732 -1.3732 0.9660 0.9660 1.7307 1.7307 2.9664 2.9664 4.3050 4.3050 4.8644 4.8644 5.4165 5.4165 9.0270 9.0270 10.4233 10.4233 11.0495 11.0495 11.2489 11.2489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5454 0.2162 ( 903 PWs) bands (ev): -7.3974 -7.3974 -5.3690 -5.3690 -4.1954 -4.1954 -2.2173 -2.2173 1.3680 1.3680 1.8585 1.8585 3.5740 3.5740 3.9501 3.9501 4.5015 4.5015 5.7768 5.7768 8.6622 8.6622 9.1110 9.1110 9.6884 9.6884 10.1823 10.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.5454 0.4324 ( 900 PWs) bands (ev): -7.0133 -7.0133 -5.8529 -5.8529 -3.7033 -3.7033 -2.5427 -2.5427 1.0790 1.0790 1.8910 1.8910 2.5280 2.5280 3.3801 3.3801 4.4162 4.4162 5.5553 5.5553 9.4998 9.4998 10.1184 10.1184 10.5754 10.5754 11.6600 11.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.7548 0.2162 ( 901 PWs) bands (ev): -6.3924 -6.3924 -6.2765 -6.2765 -3.6271 -3.6271 -3.3171 -3.3171 1.7182 1.7182 2.0446 2.0446 3.3389 3.3389 3.5180 3.5180 4.9854 4.9854 5.7013 5.7013 8.0838 8.0838 8.8061 8.8061 10.2889 10.2889 10.4744 10.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.7548 0.4324 ( 906 PWs) bands (ev): -6.1766 -6.1766 -6.0996 -6.0996 -3.6874 -3.6874 -3.5331 -3.5331 1.3473 1.3473 1.8606 1.8606 2.3045 2.3045 2.8744 2.8744 5.0709 5.0709 5.7655 5.7655 9.1447 9.1447 9.9670 9.9670 10.4514 10.4514 11.2512 11.2512 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 =-0.2500-0.9642 0.2162 ( 904 PWs) bands (ev): -7.2733 -7.2733 -5.4618 -5.4618 -4.4964 -4.4964 -1.9834 -1.9834 1.1486 1.1486 2.2667 2.2667 3.3057 3.3057 3.9248 3.9248 5.3233 5.3233 5.5841 5.5841 8.1775 8.1775 9.4748 9.4748 9.9386 9.9386 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.9642 0.4324 ( 914 PWs) bands (ev): -6.9126 -6.9126 -5.8774 -5.8774 -3.9322 -3.9322 -2.4999 -2.4999 0.6602 0.6602 1.5587 1.5587 2.9136 2.9136 3.8539 3.8539 5.6161 5.6161 5.9234 5.9234 8.4116 8.4116 10.2838 10.2838 10.4195 10.4195 11.3247 11.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016 0.2162 ( 905 PWs) bands (ev): -8.0542 -8.0542 -5.8031 -5.8031 -3.8165 -3.8165 -0.6333 -0.6333 0.9996 0.9996 2.0118 2.0118 3.5154 3.5154 3.9635 3.9635 5.5246 5.5246 6.2504 6.2504 8.5010 8.5010 9.4867 9.4867 9.9531 9.9531 10.7401 10.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016 0.4324 ( 902 PWs) bands (ev): -7.6425 -7.6425 -6.3483 -6.3483 -3.2767 -3.2767 -1.5061 -1.5061 0.7070 0.7070 1.5937 1.5937 3.7058 3.7058 4.6951 4.6951 5.4605 5.4605 6.0802 6.0802 8.8300 8.8300 9.7255 9.7255 10.6166 10.6166 11.0481 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2922 0.2162 ( 894 PWs) bands (ev): -8.5524 -8.5524 -6.2226 -6.2226 -3.1379 -3.1379 0.1142 0.1142 1.6202 1.6202 2.2274 2.2274 3.4506 3.4506 3.9229 3.9229 5.9833 5.9833 6.5765 6.5765 8.5761 8.5761 8.8492 8.8492 9.4012 9.4012 10.0208 10.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2922 0.4324 ( 903 PWs) bands (ev): -8.1212 -8.1212 -6.7579 -6.7579 -2.8668 -2.8668 -1.1101 -1.1101 1.7459 1.7459 2.7122 2.7122 3.5509 3.5509 4.8887 4.8887 5.4874 5.4874 6.3444 6.3444 8.7505 8.7505 8.8857 8.8857 9.7385 9.7385 10.3693 10.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0828 0.2162 ( 893 PWs) bands (ev): -8.7409 -8.7409 -6.3318 -6.3318 -2.9296 -2.9296 0.2725 0.2725 2.0551 2.0551 2.5576 2.5576 3.2966 3.2966 4.3494 4.3494 5.8970 5.8970 6.4209 6.4209 7.7154 7.7154 8.1671 8.1671 9.4673 9.4673 10.0225 10.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0828 0.4324 ( 902 PWs) bands (ev): -8.3015 -8.3015 -6.8954 -6.8954 -2.7292 -2.7292 -0.9840 -0.9840 2.8327 2.8327 2.9655 2.9655 4.0297 4.0297 4.3565 4.3565 5.0236 5.0236 6.7909 6.7909 7.4750 7.4750 8.1964 8.1964 9.7918 9.7919 10.5202 10.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1266 0.2162 ( 899 PWs) bands (ev): -8.6082 -8.6082 -6.1202 -6.1202 -3.0905 -3.0905 0.1902 0.1902 1.6386 1.6386 1.9271 1.9271 3.5593 3.5593 3.8719 3.8719 5.7847 5.7847 6.1622 6.1622 8.7604 8.7604 8.8477 8.8477 9.5922 9.5922 10.1656 10.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1266 0.4324 ( 896 PWs) bands (ev): -8.1685 -8.1685 -6.7363 -6.7363 -2.7212 -2.7212 -0.9319 -0.9319 1.8319 1.8319 2.4994 2.4994 3.1878 3.1878 4.6993 4.6993 5.1676 5.1676 6.1735 6.1735 8.7094 8.7094 8.8258 8.8258 10.0170 10.0170 10.7044 10.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.5040 0.2162 ( 906 PWs) bands (ev): -7.3632 -7.3632 -5.3951 -5.3951 -4.2859 -4.2859 -2.1500 -2.1500 1.2708 1.2708 2.0343 2.0343 3.4714 3.4714 3.9955 3.9955 4.5961 4.5961 5.7747 5.7747 8.6535 8.6535 9.2085 9.2085 9.5489 9.5489 10.4142 10.4142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.5040 0.4324 ( 901 PWs) bands (ev): -6.9852 -6.9852 -5.8591 -5.8591 -3.7717 -3.7717 -2.5297 -2.5297 0.9239 0.9239 1.8438 1.8438 2.5765 2.5765 3.5224 3.5224 4.7018 4.7018 5.7696 5.7696 9.3386 9.3386 9.8429 9.8429 10.5027 10.5027 11.5658 11.5659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.7134 0.2162 ( 905 PWs) bands (ev): -6.3767 -6.3767 -6.2946 -6.2946 -3.5820 -3.5820 -3.3628 -3.3628 1.7547 1.7547 1.9869 1.9869 3.3905 3.3905 3.5401 3.5401 5.0224 5.0224 5.5229 5.5229 8.2732 8.2732 8.8133 8.8133 10.2129 10.2129 10.4194 10.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.7134 0.4324 ( 904 PWs) bands (ev): -6.1666 -6.1666 -6.1107 -6.1107 -3.6650 -3.6650 -3.5554 -3.5554 1.4032 1.4032 1.7658 1.7658 2.3833 2.3833 2.7984 2.7984 5.1886 5.1886 5.7098 5.7098 9.1965 9.1965 9.8290 9.8290 10.5123 10.5123 11.0527 11.0527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.9228 0.2162 ( 904 PWs) bands (ev): -7.2733 -7.2733 -5.4618 -5.4618 -4.4964 -4.4964 -1.9834 -1.9834 1.1486 1.1486 2.2667 2.2667 3.3057 3.3057 3.9248 3.9248 5.3233 5.3233 5.5841 5.5841 8.1775 8.1775 9.4748 9.4748 9.9386 9.9386 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.9228 0.4324 ( 914 PWs) bands (ev): -6.9126 -6.9126 -5.8774 -5.8774 -3.9322 -3.9322 -2.4999 -2.4999 0.6602 0.6602 1.5587 1.5587 2.9136 2.9136 3.8539 3.8539 5.6161 5.6161 5.9234 5.9234 8.4116 8.4116 10.2838 10.2838 10.4195 10.4195 11.3247 11.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-1.1322 0.2162 ( 903 PWs) bands (ev): -8.0314 -8.0314 -5.8411 -5.8411 -3.8380 -3.8380 -0.6182 -0.6182 0.9705 0.9705 2.0644 2.0644 3.7154 3.7154 3.7448 3.7448 5.7872 5.7872 6.2044 6.2044 8.4676 8.4676 9.2048 9.2048 10.0573 10.0573 10.7554 10.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-1.1322 0.4324 ( 912 PWs) bands (ev): -7.6235 -7.6235 -6.3566 -6.3566 -3.3181 -3.3181 -1.5330 -1.5330 0.6621 0.6621 1.5636 1.5636 3.8874 3.8874 4.7166 4.7166 5.8000 5.8000 6.0881 6.0881 8.5558 8.5558 9.8199 9.8199 10.5571 10.5571 10.9555 10.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.2162 ( 904 PWs) bands (ev): -8.5102 -8.5102 -6.2987 -6.2987 -3.1649 -3.1649 0.0580 0.0580 1.5698 1.5698 2.5404 2.5404 3.3233 3.3233 3.9287 3.9287 6.3550 6.3550 6.7938 6.7938 8.3172 8.3172 8.9139 8.9139 9.0924 9.0924 9.8849 9.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.4324 ( 896 PWs) bands (ev): -8.0856 -8.0856 -6.7758 -6.7758 -2.9587 -2.9587 -1.2303 -1.2303 1.6932 1.6932 2.7738 2.7738 4.0341 4.0341 4.7605 4.7605 5.8898 5.8898 6.5343 6.5343 8.7300 8.7300 8.9068 8.9068 9.3673 9.3673 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1242 0.2162 ( 895 PWs) bands (ev): -8.6870 -8.6870 -6.4308 -6.4308 -2.9643 -2.9643 0.1768 0.1768 2.3814 2.3814 2.5311 2.5311 3.1349 3.1349 4.4282 4.4282 6.2915 6.2915 6.8351 6.8351 7.6255 7.6255 8.1133 8.1133 8.9232 8.9232 10.0110 10.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1242 0.4324 ( 898 PWs) bands (ev): -8.2558 -8.2558 -6.9183 -6.9183 -2.8629 -2.8629 -1.1693 -1.1693 2.9104 2.9104 3.4418 3.4418 4.0575 4.0575 4.2287 4.2287 5.6500 5.6500 6.7198 6.7198 7.6703 7.6703 8.1407 8.1407 9.8142 9.8143 9.8827 9.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0852 0.2162 ( 894 PWs) bands (ev): -8.5524 -8.5524 -6.2226 -6.2226 -3.1379 -3.1379 0.1142 0.1142 1.6202 1.6202 2.2274 2.2274 3.4506 3.4506 3.9229 3.9229 5.9833 5.9833 6.5765 6.5765 8.5761 8.5761 8.8492 8.8492 9.4012 9.4012 10.0208 10.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0852 0.4324 ( 903 PWs) bands (ev): -8.1212 -8.1212 -6.7579 -6.7579 -2.8668 -2.8668 -1.1101 -1.1101 1.7459 1.7459 2.7122 2.7122 3.5509 3.5509 4.8887 4.8887 5.4874 5.4874 6.3444 6.3444 8.7505 8.7505 8.8857 8.8857 9.7385 9.7385 10.3693 10.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2946 0.2162 ( 902 PWs) bands (ev): -8.1063 -8.1063 -5.7158 -5.7158 -3.7601 -3.7601 -0.6646 -0.6646 1.0624 1.0624 1.8477 1.8477 3.4417 3.4417 4.0952 4.0952 5.1861 5.1861 6.1466 6.1466 8.6711 8.6711 9.6270 9.6270 9.9583 9.9583 10.6681 10.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2946 0.4324 ( 903 PWs) bands (ev): -7.6861 -7.6861 -6.3311 -6.3311 -3.1720 -3.1720 -1.4405 -1.4405 0.8233 0.8233 1.6718 1.6718 3.3090 3.3090 4.5383 4.5383 5.0732 5.0732 5.7810 5.7810 9.1273 9.1273 9.8279 9.8279 10.8523 10.8523 11.2155 11.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4626 0.2162 ( 906 PWs) bands (ev): -7.3119 -7.3119 -5.4336 -5.4336 -4.4105 -4.4105 -2.0533 -2.0533 1.1920 1.1920 2.1921 2.1921 3.3472 3.3472 3.9896 3.9896 4.9214 4.9214 5.6996 5.6996 8.4730 8.4730 9.2112 9.2112 9.8833 9.8833 10.3230 10.3230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4626 0.4324 ( 905 PWs) bands (ev): -6.9436 -6.9436 -5.8692 -5.8692 -3.8663 -3.8663 -2.5121 -2.5121 0.7583 0.7583 1.6837 1.6837 2.7466 2.7466 3.7279 3.7279 5.1792 5.1792 5.9214 5.9214 8.8664 8.8664 10.0711 10.0711 10.2589 10.2589 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2532 0.2162 ( 905 PWs) bands (ev): -8.0542 -8.0542 -5.8031 -5.8031 -3.8165 -3.8165 -0.6333 -0.6333 0.9996 0.9996 2.0118 2.0118 3.5154 3.5154 3.9635 3.9635 5.5246 5.5246 6.2504 6.2504 8.5010 8.5010 9.4867 9.4867 9.9531 9.9531 10.7401 10.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2532 0.4324 ( 902 PWs) bands (ev): -7.6425 -7.6425 -6.3483 -6.3483 -3.2767 -3.2767 -1.5061 -1.5061 0.7070 0.7070 1.5937 1.5937 3.7058 3.7058 4.6951 4.6951 5.4605 5.4605 6.0802 6.0802 8.8300 8.8300 9.7255 9.7255 10.6166 10.6166 11.0481 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0438 0.2162 ( 904 PWs) bands (ev): -8.5102 -8.5102 -6.2987 -6.2987 -3.1649 -3.1649 0.0580 0.0580 1.5698 1.5698 2.5404 2.5404 3.3233 3.3233 3.9287 3.9287 6.3550 6.3550 6.7938 6.7938 8.3172 8.3172 8.9139 8.9139 9.0924 9.0924 9.8849 9.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0438 0.4324 ( 896 PWs) bands (ev): -8.0856 -8.0856 -6.7758 -6.7758 -2.9587 -2.9587 -1.2303 -1.2303 1.6932 1.6932 2.7738 2.7738 4.0341 4.0341 4.7604 4.7604 5.8898 5.8898 6.5343 6.5343 8.7300 8.7300 8.9068 8.9068 9.3673 9.3673 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.2935 ev ! total energy = -81.71642763 Ry Harris-Foulkes estimate = -81.71642762 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.99343514 Ry hartree contribution = 5.70238606 Ry xc contribution = -46.27128933 Ry ewald contribution = -49.14093911 Ry smearing contrib. (-TS) = -0.00002038 Ry convergence has been achieved in 6 iterations Writing output data file As.save init_run : 1.26s CPU 1.35s WALL ( 1 calls) electrons : 28.07s CPU 29.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.28s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.96s CPU 26.25s WALL ( 7 calls) sum_band : 3.08s CPU 3.17s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 2940 calls) cegterg : 24.59s CPU 25.41s WALL ( 1372 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 1372 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 13.73s CPU 14.50s WALL ( 4586 calls) s_psi : 0.38s CPU 0.35s WALL ( 4586 calls) g_psi : 0.01s CPU 0.02s WALL ( 3018 calls) cdiaghg : 9.69s CPU 9.78s WALL ( 4194 calls) cegterg:over : 0.69s CPU 0.67s WALL ( 3018 calls) cegterg:upda : 0.38s CPU 0.43s WALL ( 3018 calls) cegterg:last : 0.23s CPU 0.24s WALL ( 1372 calls) cdiaghg:chol : 0.53s CPU 0.52s WALL ( 4194 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 4194 calls) cdiaghg:para : 0.61s CPU 0.69s WALL ( 8388 calls) Called by h_psi: h_psi:vloc : 12.78s CPU 13.38s WALL ( 4586 calls) h_psi:vnl : 0.93s CPU 1.10s WALL ( 4586 calls) add_vuspsi : 0.36s CPU 0.47s WALL ( 4586 calls) General routines calbec : 0.73s CPU 0.83s WALL ( 5958 calls) fft : 0.02s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 14.24s CPU 14.90s WALL ( 490164 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 8.34s CPU 8.93s WALL ( 490431 calls) PWSCF : 32.41s CPU 37.31s WALL This run was terminated on: 13:20: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=