Program PWSCF v.7.2 starts on 3May2025 at 5:32:14 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 & OpenMP), running on 128 processor cores Number of MPI processes: 128 Threads/MPI process: 1 MPI processes distributed on 2 nodes 463526 MiB available memory on the printing compute node when the environment starts Reading input from large_q0.in 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) = 4 file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file I.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pb.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 6P 5D renormalized First shells distances (in Bohr): shell: 1 0.000000 shell: 2 6.001483 shell: 3 6.013880 shell: 4 6.024929 shell: 5 6.035426 shell: 6 6.045734 shell: 7 6.047215 i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan 1 1 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 2 2 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 3 3 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 4 4 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 5 5 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 6 6 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 7 7 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 8 8 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 9 9 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 10 10 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 11 11 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 12 12 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 13 13 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 14 14 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 15 15 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 16 16 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 17 17 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 18 18 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 19 19 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 20 20 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 21 21 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 22 22 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 23 23 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 24 24 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 25 25 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 26 26 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 27 27 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 28 28 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 29 29 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 30 30 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 31 31 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 32 32 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 33 33 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 34 34 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 35 35 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 36 36 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 37 37 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 38 38 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 39 39 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 40 40 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 41 41 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 42 42 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 43 43 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 44 44 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 45 45 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 46 46 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 47 47 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 48 48 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 49 49 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 50 50 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 51 51 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 52 52 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 53 53 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 54 54 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 55 55 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 56 56 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 57 57 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 58 58 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 59 59 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 60 60 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 61 61 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 62 62 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 63 63 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 64 64 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 65 65 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 66 66 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 67 67 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 68 68 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 69 69 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 70 70 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 71 71 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 72 72 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 73 73 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 74 74 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 75 75 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 76 76 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 77 77 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 78 78 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 79 79 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 80 80 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 81 81 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 82 82 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 83 83 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 84 84 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 85 85 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 86 86 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 87 87 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 88 88 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 89 89 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 90 90 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 91 91 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 92 92 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 93 93 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 94 94 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 95 95 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 96 96 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 97 97 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 98 98 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 99 99 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 100 100 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 101 101 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 102 102 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 103 103 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 104 104 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 105 105 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 106 106 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 107 107 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 108 108 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 109 109 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 110 110 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 111 111 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 112 112 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 113 113 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 114 114 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 115 115 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 116 116 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 117 117 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 118 118 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 119 119 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 120 120 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 121 121 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 122 122 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 123 123 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 124 124 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 125 125 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 126 126 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 127 127 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 128 128 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 129 129 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 130 130 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 131 131 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 132 132 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 133 133 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 134 134 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 135 135 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 136 136 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 137 137 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 138 138 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 139 139 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 140 140 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 141 141 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 142 142 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 143 143 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 144 144 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 145 145 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 146 146 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 147 147 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 148 148 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 149 149 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 150 150 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 151 151 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 152 152 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 153 153 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 154 154 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 155 155 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 156 156 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 157 157 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 158 158 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 159 159 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 160 160 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 161 161 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 162 162 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 163 163 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 164 164 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 165 165 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 166 166 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 167 167 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 168 168 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 169 169 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 170 170 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 171 171 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 172 172 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 173 173 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 174 174 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 175 175 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 176 176 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 177 177 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 178 178 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 179 179 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 180 180 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 181 181 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 182 182 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 183 183 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 184 184 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 185 185 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 186 186 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 187 187 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 188 188 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 189 189 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 190 190 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 191 191 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 192 192 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 193 193 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 194 194 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 195 195 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 196 196 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 197 197 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 198 198 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 199 199 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 200 200 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 201 201 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 202 202 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 203 203 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 204 204 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 205 205 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 206 206 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 207 207 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 208 208 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 209 209 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 210 210 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 211 211 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 212 212 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 213 213 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 214 214 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 215 215 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 216 216 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 217 217 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 218 218 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 219 219 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 220 220 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 221 221 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 222 222 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 223 223 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 224 224 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 225 225 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 226 226 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 227 227 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 228 228 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 229 229 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 230 230 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 231 231 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 232 232 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 233 233 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 234 234 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 235 235 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 236 236 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 237 237 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 238 238 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 239 239 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 240 240 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 241 241 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 242 242 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 243 243 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 244 244 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 245 245 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 246 246 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 247 247 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 248 248 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 249 249 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 250 250 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 251 251 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 252 252 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 253 253 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 254 254 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 254 255 6.14083168 V = 3.4500 0.0000 0.0000 0.0000 255 254 6.14083168 V = 3.4500 0.0000 0.0000 0.0000 255 255 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 256 256 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 257 257 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 258 258 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 259 259 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 260 260 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 261 261 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 262 262 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 263 263 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 264 264 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 265 265 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 266 266 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 267 267 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 268 268 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 269 269 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 270 270 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 271 271 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 272 272 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 273 273 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 274 274 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 275 275 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 276 276 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 277 277 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 278 278 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 279 279 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 280 280 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 281 281 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 282 282 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 283 283 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 284 284 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 285 285 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 286 286 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 287 287 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 288 288 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 289 289 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 290 290 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 291 291 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 292 292 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 293 293 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 294 294 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 295 295 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 296 296 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 297 297 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 298 298 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 299 299 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 300 300 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 301 301 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 302 302 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 303 303 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 304 304 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 305 305 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 306 306 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 307 307 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 308 308 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 309 309 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 310 310 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 311 311 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 312 312 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 313 313 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 314 314 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 315 315 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 316 316 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 317 317 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 318 318 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 319 319 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 320 320 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 321 321 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 322 322 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 323 323 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 324 324 0.00000000 V = 0.0000 0.0000 0.0000 0.0000 K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 64 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 8* 8 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 325 325 84 35243 35243 4690 Max 326 326 85 35247 35247 4699 Sum 20801 20801 5417 2255619 2255619 300419 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 36.1453 a.u. unit-cell volume = 47223.2109 (a.u.)^3 number of atoms/cell = 324 number of atomic types = 5 number of electrons = 1458.00 number of Kohn-Sham states= 875 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) Hubbard projectors: ortho-atomic Internal variables: lda_plus_u = T, lda_plus_u_kind = 2 celldm(1)= 36.145300 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/H.pbe-kjpaw_psl.1.0.0.UPF MD5 check sum: d81a744832360e4a8af0b0b5b123bc2a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for I read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/I.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: cd3d296c3308a581e1559a0c8a554cb5 Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1247 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for Pb read from file: /dssg/home/acct-mseyxd/mseyxd-kwy/jbarbaud/FAPbI3/pseudo/Pb.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 8dd1fa6bc87c0adeb4efb5a3e91ed847 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1281 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) N 5.00 14.00670 N ( 1.00) H 1.00 1.00797 H ( 1.00) I 7.00 126.90450 I ( 1.00) Pb 14.00 207.20000 Pb( 1.00) Starting magnetic structure atomic species magnetization C 0.000 N 0.000 H 0.000 I 0.000 Pb 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.3339029 0.3317627 0.9981999 ) 2 I tau( 2) = ( 0.1667152 0.0033459 0.9991052 ) 3 I tau( 3) = ( 0.9990972 0.1662568 0.0012679 ) 4 I tau( 4) = ( 0.9994060 0.3253399 0.1661556 ) 5 C tau( 5) = ( 0.1675786 0.1917323 0.1656046 ) 6 N tau( 6) = ( 0.2280514 0.1592546 0.1668501 ) 7 H tau( 7) = ( 0.1684558 0.2488233 0.1633844 ) 8 H tau( 8) = ( 0.2721468 0.1889776 0.1656622 ) 9 H tau( 9) = ( 0.2338327 0.1062036 0.1684545 ) 10 N tau( 10) = ( 0.1061646 0.1613616 0.1667585 ) 11 H tau( 11) = ( 0.0628873 0.1923707 0.1651264 ) 12 H tau( 12) = ( 0.0987407 0.1085299 0.1685473 ) 13 Pb tau( 13) = ( 0.6666233 0.3293678 0.0006406 ) 14 I tau( 14) = ( 0.5002161 0.0028831 0.9965132 ) 15 I tau( 15) = ( 0.3344083 0.1657292 0.9992686 ) 16 I tau( 16) = ( 0.3338920 0.3243415 0.1647209 ) 17 C tau( 17) = ( 0.5007357 0.1908620 0.1682912 ) 18 N tau( 18) = ( 0.5615099 0.1590576 0.1694855 ) 19 H tau( 19) = ( 0.5011284 0.2479022 0.1677681 ) 20 H tau( 20) = ( 0.6054233 0.1891247 0.1702126 ) 21 H tau( 21) = ( 0.5676214 0.1060521 0.1703616 ) 22 N tau( 22) = ( 0.4395695 0.1598578 0.1673229 ) 23 H tau( 23) = ( 0.3960830 0.1906409 0.1666185 ) 24 H tau( 24) = ( 0.4328415 0.1069215 0.1681947 ) 25 Pb tau( 25) = ( 0.3339013 0.6650956 0.9982002 ) 26 I tau( 26) = ( 0.1667157 0.3366803 0.9991057 ) 27 I tau( 27) = ( 0.9990977 0.4995900 0.0012674 ) 28 I tau( 28) = ( 0.9994076 0.6586747 0.1661543 ) 29 C tau( 29) = ( 0.1675798 0.5250659 0.1656048 ) 30 N tau( 30) = ( 0.2280512 0.4925882 0.1668504 ) 31 H tau( 31) = ( 0.1684563 0.5821569 0.1633844 ) 32 H tau( 32) = ( 0.2721471 0.5223113 0.1656622 ) 33 H tau( 33) = ( 0.2338339 0.4395373 0.1684544 ) 34 N tau( 34) = ( 0.1061644 0.4946948 0.1667589 ) 35 H tau( 35) = ( 0.0628882 0.5257047 0.1651258 ) 36 H tau( 36) = ( 0.0987415 0.4418635 0.1685476 ) 37 Pb tau( 37) = ( 0.6666224 0.6627010 0.0006418 ) 38 I tau( 38) = ( 0.5002153 0.3362200 0.9965140 ) 39 I tau( 39) = ( 0.3344086 0.4990614 0.9992701 ) 40 I tau( 40) = ( 0.3338916 0.6576750 0.1647216 ) 41 C tau( 41) = ( 0.5007363 0.5241952 0.1682914 ) 42 N tau( 42) = ( 0.5615093 0.4923913 0.1694856 ) 43 H tau( 43) = ( 0.5011283 0.5812356 0.1677682 ) 44 H tau( 44) = ( 0.6054233 0.5224581 0.1702123 ) 45 H tau( 45) = ( 0.5676213 0.4393854 0.1703616 ) 46 N tau( 46) = ( 0.4395691 0.4931910 0.1673230 ) 47 H tau( 47) = ( 0.3960830 0.5239741 0.1666184 ) 48 H tau( 48) = ( 0.4328415 0.4402548 0.1681947 ) 49 Pb tau( 49) = ( 0.3339001 0.3317609 0.3315332 ) 50 I tau( 50) = ( 0.1667157 0.0033482 0.3324370 ) 51 I tau( 51) = ( 0.9990958 0.1662577 0.3345983 ) 52 I tau( 52) = ( 0.9994079 0.3253404 0.4994861 ) 53 C tau( 53) = ( 0.1675804 0.1917322 0.4989384 ) 54 N tau( 54) = ( 0.2280518 0.1592545 0.5001844 ) 55 H tau( 55) = ( 0.1684574 0.2488231 0.4967179 ) 56 H tau( 56) = ( 0.2721478 0.1889772 0.4989955 ) 57 H tau( 57) = ( 0.2338346 0.1062037 0.5017876 ) 58 N tau( 58) = ( 0.1061650 0.1613610 0.5000922 ) 59 H tau( 59) = ( 0.0628889 0.1923712 0.4984596 ) 60 H tau( 60) = ( 0.0987421 0.1085296 0.5018808 ) 61 Pb tau( 61) = ( 0.6666205 0.3293641 0.3339749 ) 62 I tau( 62) = ( 0.5002165 0.0028841 0.3298509 ) 63 I tau( 63) = ( 0.3344066 0.1657277 0.3326048 ) 64 I tau( 64) = ( 0.3338913 0.3243416 0.4980555 ) 65 C tau( 65) = ( 0.5007359 0.1908618 0.5016248 ) 66 N tau( 66) = ( 0.5615090 0.1590584 0.5028189 ) 67 H tau( 67) = ( 0.5011279 0.2479026 0.5011017 ) 68 H tau( 68) = ( 0.6054230 0.1891249 0.5035458 ) 69 H tau( 69) = ( 0.5676210 0.1060522 0.5036953 ) 70 N tau( 70) = ( 0.4395691 0.1598580 0.5006565 ) 71 H tau( 71) = ( 0.3960828 0.1906405 0.4999516 ) 72 H tau( 72) = ( 0.4328416 0.1069214 0.5015282 ) 73 Pb tau( 73) = ( 0.3339014 0.6650949 0.3315328 ) 74 I tau( 74) = ( 0.1667140 0.3366809 0.3324370 ) 75 I tau( 75) = ( 0.9990943 0.4995905 0.3345989 ) 76 I tau( 76) = ( 0.9994073 0.6586748 0.4994873 ) 77 C tau( 77) = ( 0.1675799 0.5250660 0.4989382 ) 78 N tau( 78) = ( 0.2280520 0.4925879 0.5001844 ) 79 H tau( 79) = ( 0.1684569 0.5821567 0.4967179 ) 80 H tau( 80) = ( 0.2721476 0.5223108 0.4989954 ) 81 H tau( 81) = ( 0.2338342 0.4395373 0.5017878 ) 82 N tau( 82) = ( 0.1061650 0.4946948 0.5000919 ) 83 H tau( 83) = ( 0.0628885 0.5257047 0.4984596 ) 84 H tau( 84) = ( 0.0987420 0.4418634 0.5018807 ) 85 Pb tau( 85) = ( 0.6666222 0.6626981 0.3339743 ) 86 I tau( 86) = ( 0.5002160 0.3362165 0.3298497 ) 87 I tau( 87) = ( 0.3344085 0.4990624 0.3326044 ) 88 I tau( 88) = ( 0.3338920 0.6576755 0.4980558 ) 89 C tau( 89) = ( 0.5007360 0.5241954 0.5016249 ) 90 N tau( 90) = ( 0.5615095 0.4923914 0.5028187 ) 91 H tau( 91) = ( 0.5011283 0.5812358 0.5011018 ) 92 H tau( 92) = ( 0.6054233 0.5224583 0.5035462 ) 93 H tau( 93) = ( 0.5676211 0.4393856 0.5036956 ) 94 N tau( 94) = ( 0.4395693 0.4931913 0.5006567 ) 95 H tau( 95) = ( 0.3960829 0.5239742 0.4999517 ) 96 H tau( 96) = ( 0.4328415 0.4402550 0.5015284 ) 97 Pb tau( 97) = ( 0.0001054 0.3328649 0.9999868 ) 98 I tau( 98) = ( 0.8328886 0.0031514 0.9996228 ) 99 I tau( 99) = ( 0.6658062 0.1629902 0.0022063 ) 100 I tau( 100) = ( 0.6662083 0.3247151 0.1672862 ) 101 C tau( 101) = ( 0.8340859 0.1917401 0.1659461 ) 102 N tau( 102) = ( 0.8945756 0.1593016 0.1675265 ) 103 H tau( 103) = ( 0.8349479 0.2488119 0.1635883 ) 104 H tau( 104) = ( 0.9386860 0.1889727 0.1656766 ) 105 H tau( 105) = ( 0.9003345 0.1062277 0.1686782 ) 106 N tau( 106) = ( 0.7726721 0.1613536 0.1668849 ) 107 H tau( 107) = ( 0.7293520 0.1923020 0.1648130 ) 108 H tau( 108) = ( 0.7652909 0.1085321 0.1686645 ) 109 Pb tau( 109) = ( 0.0001045 0.6661986 0.9999860 ) 110 I tau( 110) = ( 0.8328879 0.3364878 0.9996220 ) 111 I tau( 111) = ( 0.6658051 0.4963212 0.0022068 ) 112 I tau( 112) = ( 0.6662071 0.6580489 0.1672880 ) 113 C tau( 113) = ( 0.8340858 0.5250737 0.1659460 ) 114 N tau( 114) = ( 0.8945764 0.4926349 0.1675267 ) 115 H tau( 115) = ( 0.8349489 0.5821456 0.1635882 ) 116 H tau( 116) = ( 0.9386863 0.5223059 0.1656761 ) 117 H tau( 117) = ( 0.9003352 0.4395613 0.1686779 ) 118 N tau( 118) = ( 0.7726732 0.4946874 0.1668850 ) 119 H tau( 119) = ( 0.7293529 0.5256360 0.1648128 ) 120 H tau( 120) = ( 0.7652910 0.4418655 0.1686641 ) 121 Pb tau( 121) = ( 0.0001013 0.3328644 0.3333195 ) 122 I tau( 122) = ( 0.8328863 0.0031559 0.3329555 ) 123 I tau( 123) = ( 0.6658062 0.1629880 0.3355410 ) 124 I tau( 124) = ( 0.6662087 0.3247145 0.5006206 ) 125 C tau( 125) = ( 0.8340870 0.1917402 0.4992797 ) 126 N tau( 126) = ( 0.8945760 0.1593016 0.5008601 ) 127 H tau( 127) = ( 0.8349491 0.2488119 0.4969219 ) 128 H tau( 128) = ( 0.9386869 0.1889723 0.4990102 ) 129 H tau( 129) = ( 0.9003354 0.1062278 0.5020119 ) 130 N tau( 130) = ( 0.7726725 0.1613535 0.5002186 ) 131 H tau( 131) = ( 0.7293530 0.1923025 0.4981461 ) 132 H tau( 132) = ( 0.7652917 0.1085321 0.5019975 ) 133 Pb tau( 133) = ( 0.0001036 0.6661979 0.3333191 ) 134 I tau( 134) = ( 0.8328855 0.3364869 0.3329539 ) 135 I tau( 135) = ( 0.6658068 0.4963224 0.3355403 ) 136 I tau( 136) = ( 0.6662067 0.6580493 0.5006216 ) 137 C tau( 137) = ( 0.8340858 0.5250735 0.4992797 ) 138 N tau( 138) = ( 0.8945763 0.4926346 0.5008601 ) 139 H tau( 139) = ( 0.8349486 0.5821454 0.4969218 ) 140 H tau( 140) = ( 0.9386862 0.5223059 0.4990101 ) 141 H tau( 141) = ( 0.9003354 0.4395611 0.5020116 ) 142 N tau( 142) = ( 0.7726730 0.4946871 0.5002184 ) 143 H tau( 143) = ( 0.7293527 0.5256356 0.4981463 ) 144 H tau( 144) = ( 0.7652908 0.4418654 0.5019976 ) 145 Pb tau( 145) = ( 0.3339053 -0.0015703 0.9981994 ) 146 I tau( 146) = ( 0.1667175 0.6700133 0.9991047 ) 147 I tau( 147) = ( 0.9990990 0.8329271 0.0012651 ) 148 I tau( 148) = ( 0.9994087 0.9920078 0.1661521 ) 149 C tau( 149) = ( 0.1675808 0.8583990 0.1656049 ) 150 N tau( 150) = ( 0.2280518 0.8259213 0.1668507 ) 151 H tau( 151) = ( 0.1684573 0.9154898 0.1633843 ) 152 H tau( 152) = ( 0.2721479 0.8556441 0.1656617 ) 153 H tau( 153) = ( 0.2338347 0.7728704 0.1684542 ) 154 N tau( 154) = ( 0.1061648 0.8280275 0.1667586 ) 155 H tau( 155) = ( 0.0628890 0.8590378 0.1651261 ) 156 H tau( 156) = ( 0.0987422 0.7751963 0.1685475 ) 157 Pb tau( 157) = ( 0.6666237 0.9960342 0.0006412 ) 158 I tau( 158) = ( 0.5002141 0.6695489 0.9965184 ) 159 I tau( 159) = ( 0.3344082 0.8323939 0.9992711 ) 160 I tau( 160) = ( 0.3338927 0.9910088 0.1647209 ) 161 C tau( 161) = ( 0.5007366 0.8575283 0.1682915 ) 162 N tau( 162) = ( 0.5615091 0.8257250 0.1694860 ) 163 H tau( 163) = ( 0.5011284 0.9145690 0.1677681 ) 164 H tau( 164) = ( 0.6054233 0.8557917 0.1702118 ) 165 H tau( 165) = ( 0.5676215 0.7727187 0.1703614 ) 166 N tau( 166) = ( 0.4395691 0.8265246 0.1673232 ) 167 H tau( 167) = ( 0.3960831 0.8573074 0.1666179 ) 168 H tau( 168) = ( 0.4328419 0.7735881 0.1681946 ) 169 Pb tau( 169) = ( 0.3339032 -0.0015722 0.3315329 ) 170 I tau( 170) = ( 0.1667164 0.6700146 0.3324392 ) 171 I tau( 171) = ( 0.9990947 0.8329253 0.3345990 ) 172 I tau( 172) = ( 0.9994086 0.9920079 0.4994869 ) 173 C tau( 173) = ( 0.1675793 0.8583990 0.4989383 ) 174 N tau( 174) = ( 0.2280518 0.8259210 0.5001843 ) 175 H tau( 175) = ( 0.1684565 0.9154898 0.4967178 ) 176 H tau( 176) = ( 0.2721473 0.8556440 0.4989957 ) 177 H tau( 177) = ( 0.2338336 0.7728704 0.5017878 ) 178 N tau( 178) = ( 0.1061649 0.8280280 0.5000923 ) 179 H tau( 179) = ( 0.0628881 0.8590377 0.4984594 ) 180 H tau( 180) = ( 0.0987413 0.7751965 0.5018805 ) 181 Pb tau( 181) = ( 0.6666227 0.9960313 0.3339748 ) 182 I tau( 182) = ( 0.5002154 0.6695524 0.3298482 ) 183 I tau( 183) = ( 0.3344083 0.8323938 0.3326058 ) 184 I tau( 184) = ( 0.3338936 0.9910085 0.4980557 ) 185 C tau( 185) = ( 0.5007366 0.8575284 0.5016251 ) 186 N tau( 186) = ( 0.5615091 0.8257248 0.5028191 ) 187 H tau( 187) = ( 0.5011284 0.9145690 0.5011018 ) 188 H tau( 188) = ( 0.6054234 0.8557913 0.5035458 ) 189 H tau( 189) = ( 0.5676216 0.7727187 0.5036952 ) 190 N tau( 190) = ( 0.4395691 0.8265243 0.5006566 ) 191 H tau( 191) = ( 0.3960832 0.8573073 0.4999519 ) 192 H tau( 192) = ( 0.4328419 0.7735880 0.5015284 ) 193 Pb tau( 193) = ( 0.0001062 -0.0004685 0.9999855 ) 194 I tau( 194) = ( 0.8328865 0.6698191 0.9996230 ) 195 I tau( 195) = ( 0.6658045 0.8296560 0.0022075 ) 196 I tau( 196) = ( 0.6662058 0.9913812 0.1672867 ) 197 C tau( 197) = ( 0.8340865 0.8584066 0.1659461 ) 198 N tau( 198) = ( 0.8945763 0.8259679 0.1675262 ) 199 H tau( 199) = ( 0.8349488 0.9154784 0.1635884 ) 200 H tau( 200) = ( 0.9386867 0.8556389 0.1656764 ) 201 H tau( 201) = ( 0.9003359 0.7728942 0.1686780 ) 202 N tau( 202) = ( 0.7726729 0.8280201 0.1668854 ) 203 H tau( 203) = ( 0.7293530 0.8589687 0.1648124 ) 204 H tau( 204) = ( 0.7652916 0.7751984 0.1686638 ) 205 Pb tau( 205) = ( 0.0001043 -0.0004685 0.3333178 ) 206 I tau( 206) = ( 0.8328859 0.6698194 0.3329594 ) 207 I tau( 207) = ( 0.6658054 0.8296537 0.3355418 ) 208 I tau( 208) = ( 0.6662070 0.9913821 0.5006216 ) 209 C tau( 209) = ( 0.8340860 0.8584069 0.4992797 ) 210 N tau( 210) = ( 0.8945763 0.8259678 0.5008603 ) 211 H tau( 211) = ( 0.8349488 0.9154786 0.4969219 ) 212 H tau( 212) = ( 0.9386862 0.8556391 0.4990098 ) 213 H tau( 213) = ( 0.9003352 0.7728943 0.5020115 ) 214 N tau( 214) = ( 0.7726730 0.8280204 0.5002184 ) 215 H tau( 215) = ( 0.7293530 0.8589691 0.4981461 ) 216 H tau( 216) = ( 0.7652910 0.7751987 0.5019972 ) 217 Pb tau( 217) = ( 0.3339025 0.3317619 0.6648660 ) 218 I tau( 218) = ( 0.1667157 0.0033487 0.6657730 ) 219 I tau( 219) = ( 0.9990944 0.1662576 0.6679342 ) 220 I tau( 220) = ( 0.9994105 0.3253405 0.8328215 ) 221 C tau( 221) = ( 0.1675800 0.1917323 0.8322714 ) 222 N tau( 222) = ( 0.2280514 0.1592545 0.8335172 ) 223 H tau( 223) = ( 0.1684567 0.2488232 0.8300510 ) 224 H tau( 224) = ( 0.2721475 0.1889771 0.8323287 ) 225 H tau( 225) = ( 0.2338341 0.1062036 0.8351209 ) 226 N tau( 226) = ( 0.1061645 0.1613611 0.8334256 ) 227 H tau( 227) = ( 0.0628886 0.1923714 0.8317923 ) 228 H tau( 228) = ( 0.0987415 0.1085298 0.8352138 ) 229 Pb tau( 229) = ( 0.6666224 0.3293653 0.6673063 ) 230 I tau( 230) = ( 0.5002150 0.0028854 0.6631813 ) 231 I tau( 231) = ( 0.3344088 0.1657286 0.6659382 ) 232 I tau( 232) = ( 0.3338924 0.3243422 0.8313880 ) 233 C tau( 233) = ( 0.5007356 0.1908622 0.8349581 ) 234 N tau( 234) = ( 0.5615097 0.1590576 0.8361522 ) 235 H tau( 235) = ( 0.5011288 0.2479025 0.8344348 ) 236 H tau( 236) = ( 0.6054232 0.1891245 0.8368789 ) 237 H tau( 237) = ( 0.5676210 0.1060522 0.8370283 ) 238 N tau( 238) = ( 0.4395697 0.1598580 0.8339894 ) 239 H tau( 239) = ( 0.3960833 0.1906413 0.8332847 ) 240 H tau( 240) = ( 0.4328415 0.1069216 0.8348612 ) 241 Pb tau( 241) = ( 0.3339035 0.6650951 0.6648664 ) 242 I tau( 242) = ( 0.1667151 0.3366815 0.6657690 ) 243 I tau( 243) = ( 0.9990975 0.4995928 0.6679308 ) 244 I tau( 244) = ( 0.9994105 0.6586751 0.8328199 ) 245 C tau( 245) = ( 0.1675794 0.5250659 0.8322714 ) 246 N tau( 246) = ( 0.2280521 0.4925876 0.8335173 ) 247 H tau( 247) = ( 0.1684567 0.5821566 0.8300511 ) 248 H tau( 248) = ( 0.2721474 0.5223108 0.8323287 ) 249 H tau( 249) = ( 0.2338340 0.4395372 0.8351208 ) 250 N tau( 250) = ( 0.1061650 0.4946946 0.8334251 ) 251 H tau( 251) = ( 0.0628885 0.5257047 0.8317930 ) 252 H tau( 252) = ( 0.0987414 0.4418633 0.8352141 ) 253 Pb tau( 253) = ( 0.6666245 0.6626994 0.6673075 ) 254 I tau( 254) = ( 0.4895104 0.3883934 0.6678922 ) 255 I tau( 255) = ( 0.3559004 0.4933267 0.6688921 ) 256 I tau( 256) = ( 0.3338911 0.6576752 0.8313879 ) 257 C tau( 257) = ( 0.5007364 0.5241956 0.8349580 ) 258 N tau( 258) = ( 0.5615096 0.4923914 0.8361522 ) 259 H tau( 259) = ( 0.5011289 0.5812360 0.8344347 ) 260 H tau( 260) = ( 0.6054235 0.5224582 0.8368786 ) 261 H tau( 261) = ( 0.5676215 0.4393857 0.8370281 ) 262 N tau( 262) = ( 0.4395695 0.4931914 0.8339896 ) 263 H tau( 263) = ( 0.3960834 0.5239746 0.8332848 ) 264 H tau( 264) = ( 0.4328419 0.4402551 0.8348613 ) 265 Pb tau( 265) = ( 0.0001043 0.3328662 0.6666530 ) 266 I tau( 266) = ( 0.8328882 0.0031517 0.6662887 ) 267 I tau( 267) = ( 0.6658035 0.1629875 0.6688711 ) 268 I tau( 268) = ( 0.6662061 0.3247152 0.8339543 ) 269 C tau( 269) = ( 0.8340862 0.1917404 0.8326129 ) 270 N tau( 270) = ( 0.8945762 0.1593018 0.8341938 ) 271 H tau( 271) = ( 0.8349484 0.2488121 0.8302551 ) 272 H tau( 272) = ( 0.9386864 0.1889732 0.8323425 ) 273 H tau( 273) = ( 0.9003350 0.1062281 0.8353443 ) 274 N tau( 274) = ( 0.7726726 0.1613539 0.8335514 ) 275 H tau( 275) = ( 0.7293523 0.1923021 0.8314793 ) 276 H tau( 276) = ( 0.7652914 0.1085323 0.8353305 ) 277 Pb tau( 277) = ( 0.0001065 0.6661998 0.6666528 ) 278 I tau( 278) = ( 0.8328873 0.3364893 0.6662920 ) 279 I tau( 279) = ( 0.6658041 0.4963235 0.6688714 ) 280 I tau( 280) = ( 0.6662059 0.6580495 0.8339538 ) 281 C tau( 281) = ( 0.8340855 0.5250737 0.8326126 ) 282 N tau( 282) = ( 0.8945768 0.4926345 0.8341930 ) 283 H tau( 283) = ( 0.8349488 0.5821455 0.8302550 ) 284 H tau( 284) = ( 0.9386862 0.5223060 0.8323433 ) 285 H tau( 285) = ( 0.9003354 0.4395612 0.8353449 ) 286 N tau( 286) = ( 0.7726734 0.4946875 0.8335516 ) 287 H tau( 287) = ( 0.7293528 0.5256359 0.8314792 ) 288 H tau( 288) = ( 0.7652909 0.4418656 0.8353305 ) 289 Pb tau( 289) = ( 0.3339045 -0.0015702 0.6648658 ) 290 I tau( 290) = ( 0.1667169 0.6700148 0.6657708 ) 291 I tau( 291) = ( 0.9990973 0.8329256 0.6679335 ) 292 I tau( 292) = ( 0.9994083 0.9920074 0.8328200 ) 293 C tau( 293) = ( 0.1675799 0.8583990 0.8322713 ) 294 N tau( 294) = ( 0.2280519 0.8259212 0.8335172 ) 295 H tau( 295) = ( 0.1684569 0.9154899 0.8300511 ) 296 H tau( 296) = ( 0.2721477 0.8556440 0.8323288 ) 297 H tau( 297) = ( 0.2338340 0.7728704 0.8351210 ) 298 N tau( 298) = ( 0.1061650 0.8280279 0.8334252 ) 299 H tau( 299) = ( 0.0628884 0.8590377 0.8317929 ) 300 H tau( 300) = ( 0.0987417 0.7751964 0.8352139 ) 301 Pb tau( 301) = ( 0.6666240 0.9960327 0.6673064 ) 302 I tau( 302) = ( 0.5002144 0.6695480 0.6631839 ) 303 I tau( 303) = ( 0.3344082 0.8323939 0.6659369 ) 304 I tau( 304) = ( 0.3338931 0.9910085 0.8313874 ) 305 C tau( 305) = ( 0.5007360 0.8575280 0.8349580 ) 306 N tau( 306) = ( 0.5615088 0.8257244 0.8361520 ) 307 H tau( 307) = ( 0.5011277 0.9145687 0.8344348 ) 308 H tau( 308) = ( 0.6054226 0.8557915 0.8368795 ) 309 H tau( 309) = ( 0.5676215 0.7727183 0.8370285 ) 310 N tau( 310) = ( 0.4395689 0.8265239 0.8339895 ) 311 H tau( 311) = ( 0.3960828 0.8573067 0.8332849 ) 312 H tau( 312) = ( 0.4328411 0.7735876 0.8348613 ) 313 Pb tau( 313) = ( 0.0001060 -0.0004676 0.6666520 ) 314 I tau( 314) = ( 0.8328878 0.6698220 0.6662908 ) 315 I tau( 315) = ( 0.6658038 0.8296552 0.6688712 ) 316 I tau( 316) = ( 0.6662061 0.9913817 0.8339535 ) 317 C tau( 317) = ( 0.8340863 0.8584068 0.8326127 ) 318 N tau( 318) = ( 0.8945763 0.8259680 0.8341933 ) 319 H tau( 319) = ( 0.8349487 0.9154785 0.8302549 ) 320 H tau( 320) = ( 0.9386866 0.8556391 0.8323432 ) 321 H tau( 321) = ( 0.9003353 0.7728944 0.8353447 ) 322 N tau( 322) = ( 0.7726728 0.8280204 0.8335513 ) 323 H tau( 323) = ( 0.7293526 0.8589688 0.8314797 ) 324 H tau( 324) = ( 0.7652916 0.7751987 0.8353311 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 H 0.912 6.05 H 0.000 15.18 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 N 0.000 50.54 N 0.994 44.25 N 2.014 39.35 N 2.990 31.16 I 0.000 703.93 I 0.997 717.00 Pb 0.000 1477.63 Pb 0.938 1266.00 Pb 1.936 1088.91 Pb 2.908 1048.37 Pb 3.910 910.57 Values used: atom Coordination number R0_AB[au] C6 C8 Pb 4.955 4.041 910.57 144158.20 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.58 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.30 H 1.027 2.062 6.16 74.44 Pb 4.968 4.041 910.57 144158.19 I 1.936 3.532 717.00 65855.99 I 1.968 3.532 717.00 65856.00 I 2.043 3.532 717.00 65856.00 C 3.063 2.750 51.08 1477.42 N 3.102 2.478 31.23 689.04 H 1.015 2.062 6.17 74.57 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.06 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.955 4.041 910.57 144158.20 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.58 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.31 H 1.027 2.062 6.16 74.44 Pb 4.967 4.041 910.57 144158.19 I 1.936 3.532 717.00 65855.99 I 1.968 3.532 717.00 65856.00 I 2.043 3.532 717.00 65856.00 C 3.063 2.750 51.08 1477.42 N 3.102 2.478 31.23 689.04 H 1.015 2.062 6.17 74.57 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.06 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.954 4.041 910.57 144158.20 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.59 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.31 H 1.027 2.062 6.16 74.44 Pb 4.967 4.041 910.57 144158.19 I 1.936 3.532 717.00 65855.99 I 1.968 3.532 717.00 65856.00 I 2.038 3.532 717.00 65856.00 C 3.059 2.750 51.10 1477.93 N 3.101 2.478 31.23 689.05 H 1.013 2.062 6.17 74.58 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.07 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.954 4.041 910.57 144158.20 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.061 2.750 51.09 1477.71 N 3.094 2.478 31.24 689.14 H 1.014 2.062 6.17 74.57 H 1.039 2.062 6.15 74.34 H 1.027 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.31 H 1.027 2.062 6.16 74.44 Pb 4.968 4.041 910.57 144158.19 I 1.936 3.532 717.00 65855.99 I 1.968 3.532 717.00 65856.00 I 2.032 3.532 717.00 65856.00 C 3.068 2.750 51.06 1476.67 N 3.106 2.478 31.23 688.99 H 1.015 2.062 6.17 74.56 H 1.041 2.062 6.15 74.32 H 1.031 2.062 6.16 74.41 N 3.113 2.478 31.23 688.91 H 1.044 2.062 6.15 74.30 H 1.030 2.062 6.16 74.41 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.969 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.970 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.969 3.532 717.00 65856.00 I 2.028 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.969 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.954 4.041 910.57 144158.20 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.58 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.31 H 1.027 2.062 6.16 74.44 Pb 4.967 4.041 910.57 144158.19 I 1.936 3.532 717.00 65855.99 I 1.968 3.532 717.00 65856.00 I 2.043 3.532 717.00 65856.00 C 3.063 2.750 51.08 1477.42 N 3.102 2.478 31.23 689.04 H 1.015 2.062 6.17 74.57 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.06 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.954 4.041 910.57 144158.20 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.58 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.31 H 1.027 2.062 6.16 74.44 Pb 4.967 4.041 910.57 144158.19 I 1.936 3.532 717.00 65855.99 I 1.968 3.532 717.00 65856.00 I 2.043 3.532 717.00 65856.00 C 3.063 2.750 51.08 1477.42 N 3.102 2.478 31.23 689.04 H 1.015 2.062 6.17 74.57 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.06 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.969 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.969 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 5.025 4.041 910.57 144158.16 I 1.906 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.58 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.30 H 1.027 2.062 6.16 74.44 Pb 4.558 4.041 910.58 144160.19 I 1.935 3.532 717.00 65855.99 I 1.948 3.532 717.00 65855.99 I 2.053 3.532 717.00 65856.00 C 3.060 2.750 51.09 1477.74 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.58 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.06 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.828 4.041 910.57 144158.35 I 1.892 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.061 2.750 51.09 1477.69 N 3.095 2.478 31.24 689.12 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.31 H 1.027 2.062 6.16 74.44 Pb 4.968 4.041 910.57 144158.19 I 2.354 3.532 717.00 65856.01 I 2.648 3.532 717.00 65856.01 I 2.037 3.532 717.00 65856.00 C 3.069 2.750 51.05 1476.59 N 3.106 2.478 31.23 688.99 H 1.015 2.062 6.17 74.56 H 1.041 2.062 6.15 74.32 H 1.031 2.062 6.16 74.41 N 3.119 2.478 31.22 688.84 H 1.045 2.062 6.15 74.29 H 1.031 2.062 6.16 74.41 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.949 3.532 717.00 65855.99 I 2.037 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 2.079 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Pb 4.954 4.041 910.57 144158.20 I 1.892 3.532 717.00 65855.99 I 1.967 3.532 717.00 65856.00 I 2.042 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.58 N 3.100 2.478 31.23 689.07 H 1.014 2.062 6.17 74.57 H 1.041 2.062 6.15 74.33 H 1.028 2.062 6.16 74.44 N 3.099 2.478 31.24 689.08 H 1.043 2.062 6.15 74.30 H 1.027 2.062 6.16 74.44 Pb 4.967 4.041 910.57 144158.19 I 1.957 3.532 717.00 65856.00 I 1.968 3.532 717.00 65856.00 I 2.043 3.532 717.00 65856.00 C 3.063 2.750 51.08 1477.42 N 3.102 2.478 31.23 689.04 H 1.015 2.062 6.17 74.57 H 1.041 2.062 6.15 74.32 H 1.030 2.062 6.16 74.42 N 3.100 2.478 31.23 689.06 H 1.043 2.062 6.15 74.31 H 1.028 2.062 6.16 74.43 Pb 4.950 4.041 910.57 144158.21 I 1.918 3.532 717.00 65855.99 I 1.969 3.532 717.00 65856.00 I 2.048 3.532 717.00 65856.00 C 3.062 2.750 51.09 1477.52 N 3.101 2.478 31.23 689.05 H 1.014 2.062 6.17 74.57 H 1.040 2.062 6.15 74.33 H 1.030 2.062 6.16 74.42 N 3.099 2.478 31.24 689.07 H 1.045 2.062 6.15 74.29 H 1.027 2.062 6.16 74.45 Molecular C6 ( Ry / a.u.^6 ) = 14475344.65 number of k points= 8 Gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.1250000 k( 7) = ( -0.5000000 0.0000000 0.5000000), wk = 0.1250000 k( 8) = ( -0.5000000 0.5000000 0.0000000), wk = 0.1250000 Dense grid: 2255619 G-vectors FFT dimensions: ( 180, 180, 180) Estimated max dynamical RAM per process > 1.28 GB Estimated total dynamical RAM > 162.39 GB Check: negative core charge= -0.000012 Generating pointlists ... new r_m : 0.0235 (alat units) 0.8505 (a.u.) for type 1 new r_m : 0.0219 (alat units) 0.7931 (a.u.) for type 2 new r_m : 0.0219 (alat units) 0.7931 (a.u.) for type 3 new r_m : 0.0605 (alat units) 2.1876 (a.u.) for type 4 new r_m : 0.0673 (alat units) 2.4319 (a.u.) for type 5 Initial potential from superposition of free atoms starting charge 1457.9275, renormalised to 1458.0000 STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 2 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 3 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 4 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 14 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 15 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 16 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 26 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 27 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 28 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 38 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 39 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 40 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 50 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 51 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 52 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 62 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 63 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 64 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 74 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 75 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 76 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 86 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 87 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 88 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 98 ------------------------ Tr[ns( 98)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 98 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 99 ------------------------ Tr[ns( 99)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 99 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 100 ------------------------ Tr[ns(100)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 100 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 110 ------------------------ Tr[ns(110)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 110 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 111 ------------------------ Tr[ns(111)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 111 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 112 ------------------------ Tr[ns(112)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 112 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 122 ------------------------ Tr[ns(122)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 122 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 123 ------------------------ Tr[ns(123)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 123 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 124 ------------------------ Tr[ns(124)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 124 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 134 ------------------------ Tr[ns(134)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 134 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 135 ------------------------ Tr[ns(135)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 135 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 136 ------------------------ Tr[ns(136)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 136 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 146 ------------------------ Tr[ns(146)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 146 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 147 ------------------------ Tr[ns(147)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 147 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 148 ------------------------ Tr[ns(148)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 148 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 158 ------------------------ Tr[ns(158)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 158 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 159 ------------------------ Tr[ns(159)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 159 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 160 ------------------------ Tr[ns(160)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 160 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 170 ------------------------ Tr[ns(170)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 170 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 171 ------------------------ Tr[ns(171)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 171 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 172 ------------------------ Tr[ns(172)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 172 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 182 ------------------------ Tr[ns(182)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 182 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 183 ------------------------ Tr[ns(183)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 183 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 184 ------------------------ Tr[ns(184)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 184 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 194 ------------------------ Tr[ns(194)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 194 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 195 ------------------------ Tr[ns(195)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 195 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 196 ------------------------ Tr[ns(196)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 196 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 206 ------------------------ Tr[ns(206)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 206 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 207 ------------------------ Tr[ns(207)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 207 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 208 ------------------------ Tr[ns(208)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 208 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 218 ------------------------ Tr[ns(218)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 218 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 219 ------------------------ Tr[ns(219)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 219 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 220 ------------------------ Tr[ns(220)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 220 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 230 ------------------------ Tr[ns(230)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 230 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 231 ------------------------ Tr[ns(231)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 231 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 232 ------------------------ Tr[ns(232)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 232 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 242 ------------------------ Tr[ns(242)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 242 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 243 ------------------------ Tr[ns(243)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 243 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 244 ------------------------ Tr[ns(244)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 244 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 254 ------------------------ Tr[ns(254)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 254 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 255 ------------------------ Tr[ns(255)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 255 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 256 ------------------------ Tr[ns(256)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 256 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 266 ------------------------ Tr[ns(266)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 266 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 267 ------------------------ Tr[ns(267)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 267 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 268 ------------------------ Tr[ns(268)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 268 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 278 ------------------------ Tr[ns(278)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 278 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 279 ------------------------ Tr[ns(279)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 279 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 280 ------------------------ Tr[ns(280)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 280 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 290 ------------------------ Tr[ns(290)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 290 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 291 ------------------------ Tr[ns(291)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 291 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 292 ------------------------ Tr[ns(292)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 292 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 302 ------------------------ Tr[ns(302)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 302 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 303 ------------------------ Tr[ns(303)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 303 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 304 ------------------------ Tr[ns(304)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 304 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 314 ------------------------ Tr[ns(314)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 314 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 315 ------------------------ Tr[ns(315)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 315 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 ------------------------ ATOM 316 ------------------------ Tr[ns(316)] (up, down, total) = 3.00000 2.00000 5.00000 Atomic magnetic moment for atom 316 = 1.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 0.667 0.667 0.667 eigenvectors (columns): 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 Number of occupied Hubbard levels = 405.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 1026 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 19801.9 secs per-process dynamical memory: 192.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 2.77701 2.77672 5.55373 Atomic magnetic moment for atom 2 = 0.00029 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.995 -0.095 1.000 -0.006 0.004 -0.004 0.095 0.995 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.006 0.996 -0.091 1.000 -0.006 0.004 -0.004 0.091 0.996 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 2.77057 2.77066 5.54122 Atomic magnetic moment for atom 3 = -0.00009 SPIN 1 eigenvalues: 0.824 0.967 0.980 eigenvectors (columns): -0.001 -1.000 -0.007 0.001 0.007 -1.000 1.000 -0.001 0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.001 -1.000 -0.007 0.001 0.007 -1.000 1.000 -0.001 0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.825 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.71467 2.71472 5.42939 Atomic magnetic moment for atom 4 = -0.00005 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.045 0.999 -0.002 -0.999 0.045 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.045 0.999 -0.002 -0.999 0.045 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 2.77451 2.77447 5.54898 Atomic magnetic moment for atom 14 = 0.00004 SPIN 1 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.064 1.000 0.008 0.009 -0.009 -0.064 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.066 1.000 0.008 0.009 -0.008 -0.066 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 2.77014 2.76986 5.54000 Atomic magnetic moment for atom 15 = 0.00028 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -1.000 -0.008 -0.000 0.008 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 1.000 0.008 -0.000 -0.008 1.000 1.000 0.000 0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.824 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 2.71467 2.71447 5.42914 Atomic magnetic moment for atom 16 = 0.00020 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.002 0.002 0.013 1.000 0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.002 0.002 0.013 1.000 0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 2.77626 2.77640 5.55266 Atomic magnetic moment for atom 26 = -0.00014 SPIN 1 eigenvalues: 0.826 0.973 0.977 eigenvectors (columns): 0.007 0.995 -0.096 1.000 -0.006 0.004 -0.003 0.096 0.995 occupation matrix ns (before diag.): 0.973 -0.001 -0.000 -0.001 0.826 0.000 -0.000 0.000 0.977 SPIN 2 eigenvalues: 0.826 0.973 0.977 eigenvectors (columns): 0.007 0.996 -0.092 1.000 -0.006 0.004 -0.003 0.092 0.996 occupation matrix ns (before diag.): 0.973 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 2.77084 2.77072 5.54156 Atomic magnetic moment for atom 27 = 0.00012 SPIN 1 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 0.000 0.007 -1.000 1.000 -0.000 0.000 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 0.001 0.007 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.825 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 2.71553 2.71536 5.43089 Atomic magnetic moment for atom 28 = 0.00017 SPIN 1 eigenvalues: 0.827 0.932 0.957 eigenvectors (columns): 1.000 -0.001 -0.001 0.001 0.045 0.999 -0.001 -0.999 0.045 occupation matrix ns (before diag.): 0.827 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 SPIN 2 eigenvalues: 0.827 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.045 0.999 -0.002 -0.999 0.045 occupation matrix ns (before diag.): 0.827 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 2.77459 2.77455 5.54914 Atomic magnetic moment for atom 38 = 0.00004 SPIN 1 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.064 1.000 0.008 0.009 -0.009 -0.064 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.070 1.000 0.008 0.009 -0.009 -0.070 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 2.77074 2.77094 5.54168 Atomic magnetic moment for atom 39 = -0.00020 SPIN 1 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): 0.000 -1.000 -0.007 -0.001 0.007 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.967 0.000 -0.000 0.000 0.980 0.000 -0.000 0.000 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 -0.001 0.007 -1.000 1.000 -0.000 -0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.825 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 2.71455 2.71430 5.42885 Atomic magnetic moment for atom 40 = 0.00025 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.002 0.002 0.013 1.000 0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.002 0.002 0.013 1.000 0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 2.77664 2.77696 5.55360 Atomic magnetic moment for atom 50 = -0.00032 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.995 -0.097 1.000 -0.006 0.004 -0.004 0.097 0.995 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.995 -0.098 1.000 -0.006 0.004 -0.004 0.098 0.995 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 2.77003 2.76997 5.54000 Atomic magnetic moment for atom 51 = 0.00005 SPIN 1 eigenvalues: 0.824 0.966 0.979 eigenvectors (columns): -0.001 -1.000 -0.007 0.000 0.007 -1.000 1.000 -0.001 0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.979 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.979 eigenvectors (columns): -0.000 -1.000 -0.007 0.001 0.007 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.979 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 2.71476 2.71500 5.42976 Atomic magnetic moment for atom 52 = -0.00024 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 2.77437 2.77429 5.54866 Atomic magnetic moment for atom 62 = 0.00009 SPIN 1 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.065 1.000 0.008 0.009 -0.008 -0.066 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.064 1.000 0.008 0.009 -0.008 -0.064 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 2.77039 2.77041 5.54080 Atomic magnetic moment for atom 63 = -0.00003 SPIN 1 eigenvalues: 0.824 0.967 0.980 eigenvectors (columns): 0.000 -1.000 -0.009 -0.000 0.009 -1.000 1.000 0.000 -0.000 occupation matrix ns (before diag.): 0.967 0.000 -0.000 0.000 0.980 0.000 -0.000 0.000 0.824 SPIN 2 eigenvalues: 0.824 0.967 0.980 eigenvectors (columns): 0.000 -1.000 -0.008 -0.000 0.008 -1.000 1.000 0.000 -0.000 occupation matrix ns (before diag.): 0.967 0.000 -0.000 0.000 0.980 0.000 -0.000 0.000 0.824 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 2.71545 2.71532 5.43077 Atomic magnetic moment for atom 64 = 0.00014 SPIN 1 eigenvalues: 0.826 0.932 0.957 eigenvectors (columns): 1.000 -0.001 0.002 -0.002 0.032 0.999 -0.001 -0.999 0.032 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.932 SPIN 2 eigenvalues: 0.826 0.932 0.957 eigenvectors (columns): 1.000 -0.000 0.002 -0.002 0.032 0.999 -0.001 -0.999 0.032 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.932 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 2.77680 2.77715 5.55395 Atomic magnetic moment for atom 74 = -0.00034 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.996 -0.092 1.000 -0.006 0.004 -0.004 0.092 0.996 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.006 0.996 -0.089 1.000 -0.006 0.004 -0.004 0.089 0.996 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 2.77108 2.77137 5.54244 Atomic magnetic moment for atom 75 = -0.00029 SPIN 1 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 0.001 0.007 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.001 -1.000 -0.008 0.000 0.008 -1.000 1.000 -0.001 0.000 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.825 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 2.71456 2.71475 5.42931 Atomic magnetic moment for atom 76 = -0.00019 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.045 0.999 -0.002 -0.999 0.045 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 2.77464 2.77443 5.54907 Atomic magnetic moment for atom 86 = 0.00021 SPIN 1 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.069 1.000 0.008 0.009 -0.009 -0.069 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.067 1.000 0.008 0.009 -0.008 -0.068 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 2.77085 2.77111 5.54196 Atomic magnetic moment for atom 87 = -0.00026 SPIN 1 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 -0.000 0.007 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 -0.000 0.007 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.825 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 2.71398 2.71394 5.42792 Atomic magnetic moment for atom 88 = 0.00005 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): -1.000 -0.004 -0.002 -0.002 -0.009 1.000 -0.004 1.000 0.009 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): -1.000 -0.004 -0.002 -0.002 -0.008 1.000 -0.004 1.000 0.008 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 ------------------------ ATOM 98 ------------------------ Tr[ns( 98)] (up, down, total) = 2.77654 2.77656 5.55311 Atomic magnetic moment for atom 98 = -0.00002 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.114 -1.000 -0.004 0.012 -0.013 0.114 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.112 -1.000 -0.004 0.012 -0.013 0.112 -0.994 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 99 ------------------------ Tr[ns( 99)] (up, down, total) = 2.77077 2.77054 5.54131 Atomic magnetic moment for atom 99 = 0.00023 SPIN 1 eigenvalues: 0.825 0.966 0.980 eigenvectors (columns): 0.000 -0.999 -0.042 0.001 0.042 -0.999 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.825 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): 0.000 -0.999 -0.041 0.001 0.041 -0.999 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.824 ------------------------ ATOM 100 ------------------------ Tr[ns(100)] (up, down, total) = 2.71411 2.71375 5.42786 Atomic magnetic moment for atom 100 = 0.00036 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 0.000 0.000 0.047 0.999 -0.001 -0.999 0.047 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 0.000 0.000 0.047 0.999 -0.001 -0.999 0.047 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 110 ------------------------ Tr[ns(110)] (up, down, total) = 2.77615 2.77602 5.55217 Atomic magnetic moment for atom 110 = 0.00013 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.113 -1.000 -0.004 0.013 -0.013 0.113 -0.994 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.003 0.993 0.117 -1.000 -0.004 0.012 -0.013 0.117 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 111 ------------------------ Tr[ns(111)] (up, down, total) = 2.77014 2.77004 5.54018 Atomic magnetic moment for atom 111 = 0.00010 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): 0.000 -0.999 -0.041 0.001 0.041 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.966 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): 0.000 -0.999 -0.040 0.001 0.040 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.966 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.824 ------------------------ ATOM 112 ------------------------ Tr[ns(112)] (up, down, total) = 2.71396 2.71366 5.42762 Atomic magnetic moment for atom 112 = 0.00030 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.000 0.000 0.047 0.999 -0.001 -0.999 0.047 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.000 0.000 0.048 0.999 -0.002 -0.999 0.048 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 122 ------------------------ Tr[ns(122)] (up, down, total) = 2.77663 2.77670 5.55332 Atomic magnetic moment for atom 122 = -0.00007 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.002 0.994 0.111 -1.000 -0.004 0.012 -0.013 0.111 -0.994 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.002 0.993 0.117 -1.000 -0.004 0.012 -0.013 0.117 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 123 ------------------------ Tr[ns(123)] (up, down, total) = 2.77057 2.77053 5.54110 Atomic magnetic moment for atom 123 = 0.00004 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -0.999 -0.042 0.000 0.042 -0.999 1.000 -0.000 0.000 occupation matrix ns (before diag.): 0.966 0.001 0.000 0.001 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -0.999 -0.042 0.001 0.042 -0.999 1.000 -0.000 0.000 occupation matrix ns (before diag.): 0.966 0.001 0.000 0.001 0.980 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 124 ------------------------ Tr[ns(124)] (up, down, total) = 2.71205 2.71208 5.42413 Atomic magnetic moment for atom 124 = -0.00003 SPIN 1 eigenvalues: 0.825 0.931 0.956 eigenvectors (columns): 1.000 -0.002 -0.006 0.006 0.040 0.999 -0.002 -0.999 0.040 occupation matrix ns (before diag.): 0.825 -0.001 0.000 -0.001 0.956 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.825 0.931 0.956 eigenvectors (columns): 1.000 -0.002 -0.006 0.006 0.040 0.999 -0.002 -0.999 0.040 occupation matrix ns (before diag.): 0.825 -0.001 0.000 -0.001 0.956 0.001 0.000 0.001 0.931 ------------------------ ATOM 134 ------------------------ Tr[ns(134)] (up, down, total) = 2.77676 2.77688 5.55365 Atomic magnetic moment for atom 134 = -0.00012 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.002 0.994 0.113 -1.000 -0.004 0.012 -0.013 0.113 -0.994 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.993 0.117 -1.000 -0.004 0.012 -0.013 0.117 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 135 ------------------------ Tr[ns(135)] (up, down, total) = 2.77078 2.77073 5.54151 Atomic magnetic moment for atom 135 = 0.00005 SPIN 1 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): 0.000 -0.999 -0.041 0.001 0.041 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): 0.000 -0.999 -0.040 0.001 0.040 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.825 ------------------------ ATOM 136 ------------------------ Tr[ns(136)] (up, down, total) = 2.71394 2.71380 5.42774 Atomic magnetic moment for atom 136 = 0.00014 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.000 0.000 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 0.000 0.000 0.046 0.999 -0.001 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 146 ------------------------ Tr[ns(146)] (up, down, total) = 2.77669 2.77674 5.55343 Atomic magnetic moment for atom 146 = -0.00005 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.996 -0.089 1.000 -0.006 0.004 -0.003 0.089 0.996 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.996 -0.092 1.000 -0.006 0.004 -0.004 0.092 0.996 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 ------------------------ ATOM 147 ------------------------ Tr[ns(147)] (up, down, total) = 2.77010 2.76993 5.54002 Atomic magnetic moment for atom 147 = 0.00017 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.001 -1.000 -0.007 0.001 0.007 -1.000 1.000 -0.001 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.001 -1.000 -0.008 0.001 0.008 -1.000 1.000 -0.001 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 148 ------------------------ Tr[ns(148)] (up, down, total) = 2.71537 2.71547 5.43084 Atomic magnetic moment for atom 148 = -0.00010 SPIN 1 eigenvalues: 0.827 0.932 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.827 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 SPIN 2 eigenvalues: 0.827 0.932 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.001 -0.999 0.046 occupation matrix ns (before diag.): 0.827 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 ------------------------ ATOM 158 ------------------------ Tr[ns(158)] (up, down, total) = 2.77530 2.77534 5.55064 Atomic magnetic moment for atom 158 = -0.00004 SPIN 1 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.059 1.000 0.008 0.009 -0.009 -0.059 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.063 1.000 0.008 0.009 -0.009 -0.063 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.001 0.000 0.001 0.977 ------------------------ ATOM 159 ------------------------ Tr[ns(159)] (up, down, total) = 2.77048 2.77039 5.54087 Atomic magnetic moment for atom 159 = 0.00009 SPIN 1 eigenvalues: 0.824 0.967 0.980 eigenvectors (columns): 0.000 -1.000 -0.005 -0.000 0.005 -1.000 1.000 0.000 -0.000 occupation matrix ns (before diag.): 0.967 0.000 -0.000 0.000 0.980 0.000 -0.000 0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): 0.000 -1.000 -0.006 -0.000 0.006 -1.000 1.000 0.000 -0.000 occupation matrix ns (before diag.): 0.966 0.000 -0.000 0.000 0.980 0.000 -0.000 0.000 0.824 ------------------------ ATOM 160 ------------------------ Tr[ns(160)] (up, down, total) = 2.71468 2.71474 5.42943 Atomic magnetic moment for atom 160 = -0.00006 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.001 0.001 0.015 1.000 0.000 -1.000 0.015 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.001 0.001 0.014 1.000 0.000 -1.000 0.014 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 ------------------------ ATOM 170 ------------------------ Tr[ns(170)] (up, down, total) = 2.77632 2.77636 5.55268 Atomic magnetic moment for atom 170 = -0.00004 SPIN 1 eigenvalues: 0.826 0.973 0.977 eigenvectors (columns): 0.006 0.995 -0.096 1.000 -0.006 0.004 -0.003 0.096 0.995 occupation matrix ns (before diag.): 0.973 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 SPIN 2 eigenvalues: 0.826 0.973 0.977 eigenvectors (columns): 0.006 0.995 -0.099 1.000 -0.006 0.004 -0.003 0.099 0.995 occupation matrix ns (before diag.): 0.973 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.977 ------------------------ ATOM 171 ------------------------ Tr[ns(171)] (up, down, total) = 2.76999 2.76999 5.53998 Atomic magnetic moment for atom 171 = -0.00000 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.001 -1.000 -0.008 0.000 0.008 -1.000 1.000 -0.001 0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.001 -1.000 -0.007 0.000 0.007 -1.000 1.000 -0.001 0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 172 ------------------------ Tr[ns(172)] (up, down, total) = 2.71483 2.71460 5.42943 Atomic magnetic moment for atom 172 = 0.00023 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 182 ------------------------ Tr[ns(182)] (up, down, total) = 2.77521 2.77553 5.55074 Atomic magnetic moment for atom 182 = -0.00032 SPIN 1 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.009 0.998 0.065 1.000 0.008 0.009 -0.008 -0.065 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.062 1.000 0.008 0.009 -0.008 -0.062 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.001 0.000 0.001 0.977 ------------------------ ATOM 183 ------------------------ Tr[ns(183)] (up, down, total) = 2.77007 2.77000 5.54008 Atomic magnetic moment for atom 183 = 0.00007 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 -0.000 0.007 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -1.000 -0.007 -0.000 0.007 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.824 ------------------------ ATOM 184 ------------------------ Tr[ns(184)] (up, down, total) = 2.71463 2.71425 5.42888 Atomic magnetic moment for atom 184 = 0.00038 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.001 0.001 0.013 1.000 -0.001 -1.000 0.013 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.000 0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.012 1.000 -0.000 -1.000 0.012 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.000 0.000 0.000 0.931 ------------------------ ATOM 194 ------------------------ Tr[ns(194)] (up, down, total) = 2.77668 2.77668 5.55336 Atomic magnetic moment for atom 194 = 0.00000 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.113 -1.000 -0.004 0.012 -0.013 0.113 -0.994 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.992 0.122 -1.000 -0.004 0.012 -0.013 0.122 -0.992 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 195 ------------------------ Tr[ns(195)] (up, down, total) = 2.76997 2.76986 5.53983 Atomic magnetic moment for atom 195 = 0.00011 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): 0.000 -0.999 -0.041 0.001 0.041 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.966 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): 0.000 -0.999 -0.041 0.000 0.041 -0.999 1.000 0.000 0.000 occupation matrix ns (before diag.): 0.966 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.824 ------------------------ ATOM 196 ------------------------ Tr[ns(196)] (up, down, total) = 2.71375 2.71358 5.42733 Atomic magnetic moment for atom 196 = 0.00018 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.000 0.000 0.047 0.999 -0.001 -0.999 0.047 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.000 0.000 0.046 0.999 -0.001 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 206 ------------------------ Tr[ns(206)] (up, down, total) = 2.77651 2.77663 5.55314 Atomic magnetic moment for atom 206 = -0.00011 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.114 -1.000 -0.004 0.013 -0.013 0.113 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.114 -1.000 -0.004 0.012 -0.013 0.114 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 207 ------------------------ Tr[ns(207)] (up, down, total) = 2.77155 2.77168 5.54323 Atomic magnetic moment for atom 207 = -0.00013 SPIN 1 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): -0.000 -0.999 -0.040 0.001 0.040 -0.999 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 0.000 0.001 0.980 -0.000 0.000 -0.000 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): 0.000 -0.999 -0.040 0.001 0.040 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.825 ------------------------ ATOM 208 ------------------------ Tr[ns(208)] (up, down, total) = 2.71362 2.71377 5.42738 Atomic magnetic moment for atom 208 = -0.00015 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.000 0.000 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.000 0.000 0.047 0.999 -0.002 -0.999 0.047 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 218 ------------------------ Tr[ns(218)] (up, down, total) = 2.77651 2.77677 5.55328 Atomic magnetic moment for atom 218 = -0.00026 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.995 -0.096 1.000 -0.006 0.004 -0.003 0.097 0.995 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.000 -0.000 0.000 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): 0.007 0.995 -0.102 1.000 -0.006 0.004 -0.003 0.102 0.995 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.000 -0.000 0.000 0.977 ------------------------ ATOM 219 ------------------------ Tr[ns(219)] (up, down, total) = 2.77040 2.77040 5.54080 Atomic magnetic moment for atom 219 = -0.00001 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.001 -1.000 -0.008 0.001 0.008 -1.000 1.000 -0.001 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.001 -1.000 -0.008 0.001 0.008 -1.000 1.000 -0.001 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 220 ------------------------ Tr[ns(220)] (up, down, total) = 2.71459 2.71476 5.42934 Atomic magnetic moment for atom 220 = -0.00017 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 230 ------------------------ Tr[ns(230)] (up, down, total) = 2.77411 2.77429 5.54839 Atomic magnetic moment for atom 230 = -0.00018 SPIN 1 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.058 1.000 0.008 0.009 -0.008 -0.058 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 SPIN 2 eigenvalues: 0.824 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.064 1.000 0.008 0.009 -0.008 -0.064 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.824 0.001 0.000 0.001 0.977 ------------------------ ATOM 231 ------------------------ Tr[ns(231)] (up, down, total) = 2.77179 2.77208 5.54388 Atomic magnetic moment for atom 231 = -0.00029 SPIN 1 eigenvalues: 0.826 0.967 0.979 eigenvectors (columns): -0.001 -1.000 -0.007 0.010 0.007 -1.000 1.000 -0.001 0.010 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.979 -0.001 0.000 -0.001 0.826 SPIN 2 eigenvalues: 0.827 0.967 0.979 eigenvectors (columns): -0.001 -1.000 -0.007 0.010 0.007 -1.000 1.000 -0.001 0.010 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.979 -0.001 0.000 -0.001 0.827 ------------------------ ATOM 232 ------------------------ Tr[ns(232)] (up, down, total) = 2.71500 2.71494 5.42993 Atomic magnetic moment for atom 232 = 0.00006 SPIN 1 eigenvalues: 0.826 0.932 0.957 eigenvectors (columns): 1.000 -0.003 -0.001 0.001 0.036 0.999 -0.003 -0.999 0.036 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 SPIN 2 eigenvalues: 0.826 0.932 0.957 eigenvectors (columns): 1.000 -0.004 -0.001 0.001 0.035 0.999 -0.003 -0.999 0.035 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 ------------------------ ATOM 242 ------------------------ Tr[ns(242)] (up, down, total) = 2.77633 2.77627 5.55261 Atomic magnetic moment for atom 242 = 0.00006 SPIN 1 eigenvalues: 0.826 0.973 0.977 eigenvectors (columns): -0.006 0.994 0.105 -1.000 -0.007 0.003 -0.004 0.105 -0.994 occupation matrix ns (before diag.): 0.973 -0.001 -0.000 -0.001 0.826 -0.001 -0.000 -0.001 0.977 SPIN 2 eigenvalues: 0.826 0.973 0.977 eigenvectors (columns): -0.006 0.994 0.111 -1.000 -0.007 0.003 -0.004 0.111 -0.994 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 -0.001 -0.000 -0.001 0.977 ------------------------ ATOM 243 ------------------------ Tr[ns(243)] (up, down, total) = 2.77043 2.77053 5.54096 Atomic magnetic moment for atom 243 = -0.00010 SPIN 1 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -1.000 -0.008 0.001 0.008 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -1.000 -0.008 0.001 0.008 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 244 ------------------------ Tr[ns(244)] (up, down, total) = 2.71521 2.71529 5.43051 Atomic magnetic moment for atom 244 = -0.00008 SPIN 1 eigenvalues: 0.827 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.045 0.999 -0.002 -0.999 0.045 occupation matrix ns (before diag.): 0.827 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 SPIN 2 eigenvalues: 0.827 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.001 0.001 0.044 0.999 -0.002 -0.999 0.044 occupation matrix ns (before diag.): 0.827 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.932 ------------------------ ATOM 254 ------------------------ Tr[ns(254)] (up, down, total) = 2.79556 2.79545 5.59101 Atomic magnetic moment for atom 254 = 0.00011 SPIN 1 eigenvalues: 0.865 0.952 0.978 eigenvectors (columns): -0.013 -0.038 -0.999 0.989 -0.147 -0.008 0.146 0.988 -0.040 occupation matrix ns (before diag.): 0.978 0.001 0.001 0.001 0.867 -0.013 0.001 -0.013 0.951 SPIN 2 eigenvalues: 0.865 0.953 0.978 eigenvectors (columns): -0.013 -0.037 -0.999 0.989 -0.146 -0.008 0.146 0.989 -0.039 occupation matrix ns (before diag.): 0.978 0.001 0.001 0.001 0.866 -0.013 0.001 -0.013 0.951 ------------------------ ATOM 255 ------------------------ Tr[ns(255)] (up, down, total) = 2.76671 2.76696 5.53367 Atomic magnetic moment for atom 255 = -0.00025 SPIN 1 eigenvalues: 0.832 0.966 0.969 eigenvectors (columns): -0.005 -0.521 -0.854 0.027 0.853 -0.521 1.000 -0.026 0.010 occupation matrix ns (before diag.): 0.968 0.001 0.001 0.001 0.966 -0.004 0.001 -0.004 0.832 SPIN 2 eigenvalues: 0.832 0.966 0.969 eigenvectors (columns): -0.005 -0.540 -0.842 0.026 0.841 -0.540 1.000 -0.025 0.010 occupation matrix ns (before diag.): 0.968 0.001 0.001 0.001 0.967 -0.004 0.001 -0.004 0.832 ------------------------ ATOM 256 ------------------------ Tr[ns(256)] (up, down, total) = 2.71465 2.71449 5.42914 Atomic magnetic moment for atom 256 = 0.00016 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.003 0.001 0.001 -0.008 -1.000 -0.003 1.000 -0.008 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.000 0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.002 0.001 0.001 -0.008 -1.000 -0.002 1.000 -0.008 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.000 0.000 0.000 0.931 ------------------------ ATOM 266 ------------------------ Tr[ns(266)] (up, down, total) = 2.77676 2.77674 5.55350 Atomic magnetic moment for atom 266 = 0.00003 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.002 0.993 0.115 -1.000 -0.004 0.012 -0.013 0.115 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.993 0.121 -1.000 -0.004 0.012 -0.013 0.121 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 267 ------------------------ Tr[ns(267)] (up, down, total) = 2.76936 2.76902 5.53838 Atomic magnetic moment for atom 267 = 0.00034 SPIN 1 eigenvalues: 0.825 0.967 0.978 eigenvectors (columns): -0.000 -0.999 -0.048 -0.004 0.048 -0.999 1.000 0.000 -0.004 occupation matrix ns (before diag.): 0.967 0.001 0.000 0.001 0.978 0.001 0.000 0.001 0.825 SPIN 2 eigenvalues: 0.824 0.967 0.978 eigenvectors (columns): -0.000 -0.999 -0.047 -0.004 0.047 -0.999 1.000 0.000 -0.004 occupation matrix ns (before diag.): 0.967 0.001 0.000 0.001 0.978 0.001 0.000 0.001 0.824 ------------------------ ATOM 268 ------------------------ Tr[ns(268)] (up, down, total) = 2.71330 2.71314 5.42644 Atomic magnetic moment for atom 268 = 0.00017 SPIN 1 eigenvalues: 0.826 0.931 0.956 eigenvectors (columns): 1.000 -0.002 0.002 -0.002 0.040 0.999 -0.002 -0.999 0.040 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.956 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.956 eigenvectors (columns): 1.000 -0.001 0.002 -0.002 0.041 0.999 -0.002 -0.999 0.041 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.956 0.001 0.000 0.001 0.931 ------------------------ ATOM 278 ------------------------ Tr[ns(278)] (up, down, total) = 2.77132 2.77159 5.54291 Atomic magnetic moment for atom 278 = -0.00028 SPIN 1 eigenvalues: 0.821 0.974 0.977 eigenvectors (columns): -0.003 0.993 0.117 -1.000 -0.005 0.013 -0.014 0.117 -0.993 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.821 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.821 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.114 -1.000 -0.005 0.013 -0.014 0.114 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.821 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 279 ------------------------ Tr[ns(279)] (up, down, total) = 2.76966 2.77038 5.54004 Atomic magnetic moment for atom 279 = -0.00072 SPIN 1 eigenvalues: 0.825 0.967 0.978 eigenvectors (columns): 0.000 -0.999 -0.046 -0.003 0.046 -0.999 1.000 0.000 -0.003 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.978 0.001 -0.000 0.001 0.825 SPIN 2 eigenvalues: 0.825 0.967 0.979 eigenvectors (columns): -0.000 -0.999 -0.047 -0.003 0.047 -0.999 1.000 0.000 -0.003 occupation matrix ns (before diag.): 0.967 0.001 0.000 0.001 0.979 0.001 0.000 0.001 0.825 ------------------------ ATOM 280 ------------------------ Tr[ns(280)] (up, down, total) = 2.71361 2.71347 5.42708 Atomic magnetic moment for atom 280 = 0.00014 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.000 0.000 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.002 -0.000 0.000 0.046 0.999 -0.002 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 290 ------------------------ Tr[ns(290)] (up, down, total) = 2.77634 2.77631 5.55265 Atomic magnetic moment for atom 290 = 0.00003 SPIN 1 eigenvalues: 0.826 0.974 0.976 eigenvectors (columns): 0.007 0.993 -0.117 1.000 -0.006 0.007 -0.006 0.117 0.993 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.976 SPIN 2 eigenvalues: 0.826 0.974 0.976 eigenvectors (columns): 0.007 0.993 -0.122 1.000 -0.006 0.007 -0.007 0.122 0.992 occupation matrix ns (before diag.): 0.974 -0.001 -0.000 -0.001 0.826 0.001 -0.000 0.001 0.976 ------------------------ ATOM 291 ------------------------ Tr[ns(291)] (up, down, total) = 2.76997 2.77019 5.54016 Atomic magnetic moment for atom 291 = -0.00023 SPIN 1 eigenvalues: 0.824 0.966 0.979 eigenvectors (columns): -0.000 -1.000 -0.009 0.001 0.009 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.979 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.824 0.966 0.980 eigenvectors (columns): -0.000 -1.000 -0.008 0.001 0.008 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.966 0.000 0.000 0.000 0.980 -0.000 0.000 -0.000 0.824 ------------------------ ATOM 292 ------------------------ Tr[ns(292)] (up, down, total) = 2.71408 2.71409 5.42817 Atomic magnetic moment for atom 292 = -0.00000 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.001 0.001 0.046 0.999 -0.001 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 -0.001 0.001 0.046 0.999 -0.001 -0.999 0.046 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.001 0.000 0.001 0.931 ------------------------ ATOM 302 ------------------------ Tr[ns(302)] (up, down, total) = 2.77482 2.77485 5.54966 Atomic magnetic moment for atom 302 = -0.00003 SPIN 1 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.008 0.998 0.069 1.000 0.008 0.011 -0.011 -0.069 0.998 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.002 0.000 0.002 0.977 SPIN 2 eigenvalues: 0.825 0.973 0.977 eigenvectors (columns): -0.008 0.997 0.070 1.000 0.008 0.011 -0.011 -0.070 0.997 occupation matrix ns (before diag.): 0.973 0.001 0.000 0.001 0.825 0.002 0.000 0.002 0.977 ------------------------ ATOM 303 ------------------------ Tr[ns(303)] (up, down, total) = 2.76924 2.76899 5.53823 Atomic magnetic moment for atom 303 = 0.00024 SPIN 1 eigenvalues: 0.823 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.008 -0.001 0.008 -1.000 1.000 -0.000 -0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.823 SPIN 2 eigenvalues: 0.823 0.967 0.980 eigenvectors (columns): -0.000 -1.000 -0.008 -0.001 0.008 -1.000 1.000 -0.000 -0.001 occupation matrix ns (before diag.): 0.967 0.000 0.000 0.000 0.980 0.000 0.000 0.000 0.823 ------------------------ ATOM 304 ------------------------ Tr[ns(304)] (up, down, total) = 2.71450 2.71481 5.42931 Atomic magnetic moment for atom 304 = -0.00032 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 0.000 -0.001 0.001 0.012 1.000 0.000 -1.000 0.012 occupation matrix ns (before diag.): 0.826 -0.000 -0.000 -0.000 0.957 0.000 -0.000 0.000 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.012 1.000 -0.000 -1.000 0.012 occupation matrix ns (before diag.): 0.826 -0.000 0.000 -0.000 0.957 0.000 0.000 0.000 0.931 ------------------------ ATOM 314 ------------------------ Tr[ns(314)] (up, down, total) = 2.77717 2.77727 5.55444 Atomic magnetic moment for atom 314 = -0.00011 SPIN 1 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.993 0.118 -1.000 -0.004 0.013 -0.013 0.118 -0.993 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 SPIN 2 eigenvalues: 0.826 0.974 0.977 eigenvectors (columns): -0.003 0.994 0.108 -1.000 -0.004 0.013 -0.013 0.108 -0.994 occupation matrix ns (before diag.): 0.974 -0.000 -0.000 -0.000 0.826 -0.002 -0.000 -0.002 0.977 ------------------------ ATOM 315 ------------------------ Tr[ns(315)] (up, down, total) = 2.77062 2.77080 5.54142 Atomic magnetic moment for atom 315 = -0.00018 SPIN 1 eigenvalues: 0.824 0.967 0.980 eigenvectors (columns): -0.000 -0.999 -0.040 0.001 0.040 -0.999 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.967 0.001 0.000 0.001 0.980 -0.000 0.000 -0.000 0.824 SPIN 2 eigenvalues: 0.825 0.967 0.980 eigenvectors (columns): 0.000 -0.999 -0.041 0.000 0.041 -0.999 1.000 0.000 0.000 occupation matrix ns (before diag.): 0.967 0.001 -0.000 0.001 0.980 -0.000 -0.000 -0.000 0.825 ------------------------ ATOM 316 ------------------------ Tr[ns(316)] (up, down, total) = 2.71414 2.71388 5.42802 Atomic magnetic moment for atom 316 = 0.00025 SPIN 1 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 0.000 -0.000 0.047 0.999 -0.001 -0.999 0.047 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.931 SPIN 2 eigenvalues: 0.826 0.931 0.957 eigenvectors (columns): 1.000 -0.001 0.000 -0.000 0.046 0.999 -0.001 -0.999 0.046 occupation matrix ns (before diag.): 0.826 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.931 Number of occupied Hubbard levels = 446.1044 total cpu time spent up to now is 20054.1 secs total energy = -56379.57180447 Ry estimated scf accuracy < 21.86919906 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 5.20 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20315.2 secs total energy = -56384.74363642 Ry estimated scf accuracy < 10.09609539 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.68 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20544.9 secs total energy = -56386.82428818 Ry estimated scf accuracy < 0.50434280 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.03 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 3.46E-05, avg # of iterations = 16.9 total cpu time spent up to now is 20902.8 secs total energy = -56386.86699796 Ry estimated scf accuracy < 0.42497758 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.91E-05, avg # of iterations = 17.3 total cpu time spent up to now is 21219.5 secs total energy = -56386.96356269 Ry estimated scf accuracy < 0.14861300 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.22 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.02E-05, avg # of iterations = 16.9 total cpu time spent up to now is 21501.3 secs total energy = -56386.98627196 Ry estimated scf accuracy < 0.00674018 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.62E-07, avg # of iterations = 16.4 total cpu time spent up to now is 21829.3 secs total energy = -56386.98756567 Ry estimated scf accuracy < 0.00268059 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 7.7 total cpu time spent up to now is 22081.7 secs total energy = -56386.98813213 Ry estimated scf accuracy < 0.00056357 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22314.3 secs total energy = -56386.98823612 Ry estimated scf accuracy < 0.00018530 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22534.3 secs total energy = -56386.98826605 Ry estimated scf accuracy < 0.00001723 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.1 total cpu time spent up to now is 22780.1 secs total energy = -56386.98826965 Ry estimated scf accuracy < 0.00000478 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 3.4 total cpu time spent up to now is 23023.9 secs total energy = -56386.98827082 Ry estimated scf accuracy < 0.00000218 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.067) charge= 11.8988 magn= 0.0000 atom 2 (R=0.061) charge= 4.3348 magn= 0.0000 atom 3 (R=0.061) charge= 4.3427 magn= 0.0000 atom 4 (R=0.061) charge= 4.3540 magn= -0.0000 atom 5 (R=0.024) charge= 0.8510 magn= 0.0000 atom 6 (R=0.022) charge= 1.3586 magn= -0.0000 atom 7 (R=0.022) charge= 0.4222 magn= 0.0000 atom 8 (R=0.022) charge= 0.4291 magn= 0.0000 atom 9 (R=0.022) charge= 0.4248 magn= 0.0000 atom 10 (R=0.022) charge= 1.3573 magn= -0.0000 atom 11 (R=0.022) charge= 0.4271 magn= 0.0000 atom 12 (R=0.022) charge= 0.4222 magn= 0.0000 atom 13 (R=0.067) charge= 11.9006 magn= -0.0000 atom 14 (R=0.061) charge= 4.3361 magn= -0.0000 atom 15 (R=0.061) charge= 4.3430 magn= 0.0000 atom 16 (R=0.061) charge= 4.3543 magn= -0.0000 atom 17 (R=0.024) charge= 0.8509 magn= -0.0000 atom 18 (R=0.022) charge= 1.3533 magn= 0.0000 atom 19 (R=0.022) charge= 0.4228 magn= 0.0000 atom 20 (R=0.022) charge= 0.4288 magn= 0.0000 atom 21 (R=0.022) charge= 0.4252 magn= 0.0000 atom 22 (R=0.022) charge= 1.3584 magn= -0.0000 atom 23 (R=0.022) charge= 0.4261 magn= 0.0000 atom 24 (R=0.022) charge= 0.4242 magn= 0.0000 atom 25 (R=0.067) charge= 11.8987 magn= 0.0000 atom 26 (R=0.061) charge= 4.3348 magn= 0.0000 atom 27 (R=0.061) charge= 4.3427 magn= -0.0000 atom 28 (R=0.061) charge= 4.3539 magn= 0.0000 atom 29 (R=0.024) charge= 0.8510 magn= -0.0000 atom 30 (R=0.022) charge= 1.3586 magn= 0.0000 atom 31 (R=0.022) charge= 0.4222 magn= 0.0000 atom 32 (R=0.022) charge= 0.4291 magn= 0.0000 atom 33 (R=0.022) charge= 0.4248 magn= 0.0000 atom 34 (R=0.022) charge= 1.3573 magn= -0.0000 atom 35 (R=0.022) charge= 0.4271 magn= 0.0000 atom 36 (R=0.022) charge= 0.4222 magn= 0.0000 atom 37 (R=0.067) charge= 11.9006 magn= -0.0000 atom 38 (R=0.061) charge= 4.3361 magn= -0.0000 atom 39 (R=0.061) charge= 4.3429 magn= -0.0000 atom 40 (R=0.061) charge= 4.3542 magn= 0.0000 atom 41 (R=0.024) charge= 0.8509 magn= 0.0000 atom 42 (R=0.022) charge= 1.3533 magn= 0.0000 atom 43 (R=0.022) charge= 0.4228 magn= -0.0000 atom 44 (R=0.022) charge= 0.4288 magn= 0.0000 atom 45 (R=0.022) charge= 0.4252 magn= 0.0000 atom 46 (R=0.022) charge= 1.3584 magn= -0.0000 atom 47 (R=0.022) charge= 0.4261 magn= -0.0000 atom 48 (R=0.022) charge= 0.4242 magn= 0.0000 atom 49 (R=0.067) charge= 11.8990 magn= 0.0000 atom 50 (R=0.061) charge= 4.3348 magn= 0.0000 atom 51 (R=0.061) charge= 4.3427 magn= 0.0000 atom 52 (R=0.061) charge= 4.3539 magn= -0.0000 atom 53 (R=0.024) charge= 0.8510 magn= -0.0000 atom 54 (R=0.022) charge= 1.3586 magn= 0.0000 atom 55 (R=0.022) charge= 0.4222 magn= 0.0000 atom 56 (R=0.022) charge= 0.4291 magn= -0.0000 atom 57 (R=0.022) charge= 0.4249 magn= -0.0000 atom 58 (R=0.022) charge= 1.3573 magn= 0.0000 atom 59 (R=0.022) charge= 0.4271 magn= -0.0000 atom 60 (R=0.022) charge= 0.4222 magn= -0.0000 atom 61 (R=0.067) charge= 11.9007 magn= -0.0000 atom 62 (R=0.061) charge= 4.3361 magn= 0.0000 atom 63 (R=0.061) charge= 4.3430 magn= -0.0000 atom 64 (R=0.061) charge= 4.3543 magn= -0.0000 atom 65 (R=0.024) charge= 0.8510 magn= -0.0000 atom 66 (R=0.022) charge= 1.3532 magn= 0.0000 atom 67 (R=0.022) charge= 0.4232 magn= 0.0000 atom 68 (R=0.022) charge= 0.4287 magn= -0.0000 atom 69 (R=0.022) charge= 0.4249 magn= -0.0000 atom 70 (R=0.022) charge= 1.3583 magn= -0.0000 atom 71 (R=0.022) charge= 0.4259 magn= 0.0000 atom 72 (R=0.022) charge= 0.4240 magn= 0.0000 atom 73 (R=0.067) charge= 11.8988 magn= 0.0000 atom 74 (R=0.061) charge= 4.3348 magn= -0.0000 atom 75 (R=0.061) charge= 4.3427 magn= 0.0000 atom 76 (R=0.061) charge= 4.3539 magn= -0.0000 atom 77 (R=0.024) charge= 0.8510 magn= -0.0000 atom 78 (R=0.022) charge= 1.3586 magn= -0.0000 atom 79 (R=0.022) charge= 0.4221 magn= 0.0000 atom 80 (R=0.022) charge= 0.4291 magn= 0.0000 atom 81 (R=0.022) charge= 0.4248 magn= 0.0000 atom 82 (R=0.022) charge= 1.3573 magn= 0.0000 atom 83 (R=0.022) charge= 0.4270 magn= -0.0000 atom 84 (R=0.022) charge= 0.4221 magn= -0.0000 atom 85 (R=0.067) charge= 11.9006 magn= -0.0000 atom 86 (R=0.061) charge= 4.3361 magn= -0.0000 atom 87 (R=0.061) charge= 4.3429 magn= -0.0000 atom 88 (R=0.061) charge= 4.3540 magn= 0.0000 atom 89 (R=0.024) charge= 0.8510 magn= 0.0000 atom 90 (R=0.022) charge= 1.3532 magn= -0.0000 atom 91 (R=0.022) charge= 0.4230 magn= -0.0000 atom 92 (R=0.022) charge= 0.4290 magn= 0.0000 atom 93 (R=0.022) charge= 0.4252 magn= 0.0000 atom 94 (R=0.022) charge= 1.3584 magn= 0.0000 atom 95 (R=0.022) charge= 0.4265 magn= -0.0000 atom 96 (R=0.022) charge= 0.4241 magn= -0.0000 atom 97 (R=0.067) charge= 11.8989 magn= 0.0000 atom 98 (R=0.061) charge= 4.3351 magn= 0.0000 atom 99 (R=0.061) charge= 4.3433 magn= -0.0000 atom 100 (R=0.061) charge= 4.3543 magn= 0.0000 atom 101 (R=0.024) charge= 0.8508 magn= -0.0000 atom 102 (R=0.022) charge= 1.3575 magn= -0.0000 atom 103 (R=0.022) charge= 0.4226 magn= 0.0000 atom 104 (R=0.022) charge= 0.4291 magn= 0.0000 atom 105 (R=0.022) charge= 0.4246 magn= 0.0000 atom 106 (R=0.022) charge= 1.3572 magn= 0.0000 atom 107 (R=0.022) charge= 0.4269 magn= 0.0000 atom 108 (R=0.022) charge= 0.4225 magn= -0.0000 atom 109 (R=0.067) charge= 11.8988 magn= -0.0000 atom 110 (R=0.061) charge= 4.3351 magn= -0.0000 atom 111 (R=0.061) charge= 4.3432 magn= 0.0000 atom 112 (R=0.061) charge= 4.3544 magn= -0.0000 atom 113 (R=0.024) charge= 0.8508 magn= -0.0000 atom 114 (R=0.022) charge= 1.3575 magn= 0.0000 atom 115 (R=0.022) charge= 0.4226 magn= 0.0000 atom 116 (R=0.022) charge= 0.4292 magn= -0.0000 atom 117 (R=0.022) charge= 0.4247 magn= -0.0000 atom 118 (R=0.022) charge= 1.3572 magn= 0.0000 atom 119 (R=0.022) charge= 0.4268 magn= -0.0000 atom 120 (R=0.022) charge= 0.4225 magn= -0.0000 atom 121 (R=0.067) charge= 11.8989 magn= 0.0000 atom 122 (R=0.061) charge= 4.3351 magn= -0.0000 atom 123 (R=0.061) charge= 4.3433 magn= 0.0000 atom 124 (R=0.061) charge= 4.3540 magn= -0.0000 atom 125 (R=0.024) charge= 0.8507 magn= -0.0000 atom 126 (R=0.022) charge= 1.3575 magn= 0.0000 atom 127 (R=0.022) charge= 0.4226 magn= 0.0000 atom 128 (R=0.022) charge= 0.4291 magn= -0.0000 atom 129 (R=0.022) charge= 0.4246 magn= -0.0000 atom 130 (R=0.022) charge= 1.3573 magn= -0.0000 atom 131 (R=0.022) charge= 0.4269 magn= 0.0000 atom 132 (R=0.022) charge= 0.4225 magn= 0.0000 atom 133 (R=0.067) charge= 11.8989 magn= 0.0000 atom 134 (R=0.061) charge= 4.3351 magn= -0.0000 atom 135 (R=0.061) charge= 4.3432 magn= -0.0000 atom 136 (R=0.061) charge= 4.3544 magn= 0.0000 atom 137 (R=0.024) charge= 0.8507 magn= 0.0000 atom 138 (R=0.022) charge= 1.3575 magn= 0.0000 atom 139 (R=0.022) charge= 0.4225 magn= -0.0000 atom 140 (R=0.022) charge= 0.4292 magn= -0.0000 atom 141 (R=0.022) charge= 0.4247 magn= -0.0000 atom 142 (R=0.022) charge= 1.3572 magn= -0.0000 atom 143 (R=0.022) charge= 0.4268 magn= 0.0000 atom 144 (R=0.022) charge= 0.4225 magn= 0.0000 atom 145 (R=0.067) charge= 11.8988 magn= 0.0000 atom 146 (R=0.061) charge= 4.3348 magn= -0.0000 atom 147 (R=0.061) charge= 4.3427 magn= 0.0000 atom 148 (R=0.061) charge= 4.3539 magn= -0.0000 atom 149 (R=0.024) charge= 0.8510 magn= -0.0000 atom 150 (R=0.022) charge= 1.3586 magn= -0.0000 atom 151 (R=0.022) charge= 0.4222 magn= 0.0000 atom 152 (R=0.022) charge= 0.4291 magn= 0.0000 atom 153 (R=0.022) charge= 0.4248 magn= 0.0000 atom 154 (R=0.022) charge= 1.3573 magn= 0.0000 atom 155 (R=0.022) charge= 0.4271 magn= -0.0000 atom 156 (R=0.022) charge= 0.4222 magn= -0.0000 atom 157 (R=0.067) charge= 11.9007 magn= 0.0000 atom 158 (R=0.061) charge= 4.3361 magn= -0.0000 atom 159 (R=0.061) charge= 4.3429 magn= 0.0000 atom 160 (R=0.061) charge= 4.3542 magn= 0.0000 atom 161 (R=0.024) charge= 0.8509 magn= -0.0000 atom 162 (R=0.022) charge= 1.3533 magn= 0.0000 atom 163 (R=0.022) charge= 0.4229 magn= 0.0000 atom 164 (R=0.022) charge= 0.4288 magn= -0.0000 atom 165 (R=0.022) charge= 0.4251 magn= -0.0000 atom 166 (R=0.022) charge= 1.3584 magn= -0.0000 atom 167 (R=0.022) charge= 0.4261 magn= -0.0000 atom 168 (R=0.022) charge= 0.4242 magn= 0.0000 atom 169 (R=0.067) charge= 11.8988 magn= 0.0000 atom 170 (R=0.061) charge= 4.3348 magn= -0.0000 atom 171 (R=0.061) charge= 4.3427 magn= -0.0000 atom 172 (R=0.061) charge= 4.3539 magn= -0.0000 atom 173 (R=0.024) charge= 0.8510 magn= 0.0000 atom 174 (R=0.022) charge= 1.3586 magn= -0.0000 atom 175 (R=0.022) charge= 0.4222 magn= -0.0000 atom 176 (R=0.022) charge= 0.4291 magn= 0.0000 atom 177 (R=0.022) charge= 0.4248 magn= 0.0000 atom 178 (R=0.022) charge= 1.3573 magn= 0.0000 atom 179 (R=0.022) charge= 0.4271 magn= -0.0000 atom 180 (R=0.022) charge= 0.4222 magn= -0.0000 atom 181 (R=0.067) charge= 11.9007 magn= 0.0000 atom 182 (R=0.061) charge= 4.3361 magn= 0.0000 atom 183 (R=0.061) charge= 4.3429 magn= 0.0000 atom 184 (R=0.061) charge= 4.3542 magn= 0.0000 atom 185 (R=0.024) charge= 0.8509 magn= 0.0000 atom 186 (R=0.022) charge= 1.3533 magn= -0.0000 atom 187 (R=0.022) charge= 0.4229 magn= -0.0000 atom 188 (R=0.022) charge= 0.4288 magn= 0.0000 atom 189 (R=0.022) charge= 0.4251 magn= 0.0000 atom 190 (R=0.022) charge= 1.3584 magn= -0.0000 atom 191 (R=0.022) charge= 0.4261 magn= 0.0000 atom 192 (R=0.022) charge= 0.4242 magn= 0.0000 atom 193 (R=0.067) charge= 11.8989 magn= -0.0000 atom 194 (R=0.061) charge= 4.3351 magn= -0.0000 atom 195 (R=0.061) charge= 4.3432 magn= 0.0000 atom 196 (R=0.061) charge= 4.3543 magn= 0.0000 atom 197 (R=0.024) charge= 0.8508 magn= 0.0000 atom 198 (R=0.022) charge= 1.3575 magn= -0.0000 atom 199 (R=0.022) charge= 0.4226 magn= -0.0000 atom 200 (R=0.022) charge= 0.4292 magn= 0.0000 atom 201 (R=0.022) charge= 0.4246 magn= 0.0000 atom 202 (R=0.022) charge= 1.3572 magn= 0.0000 atom 203 (R=0.022) charge= 0.4269 magn= -0.0000 atom 204 (R=0.022) charge= 0.4224 magn= -0.0000 atom 205 (R=0.067) charge= 11.8988 magn= -0.0000 atom 206 (R=0.061) charge= 4.3351 magn= -0.0000 atom 207 (R=0.061) charge= 4.3432 magn= 0.0000 atom 208 (R=0.061) charge= 4.3544 magn= -0.0000 atom 209 (R=0.024) charge= 0.8508 magn= 0.0000 atom 210 (R=0.022) charge= 1.3575 magn= -0.0000 atom 211 (R=0.022) charge= 0.4226 magn= -0.0000 atom 212 (R=0.022) charge= 0.4292 magn= 0.0000 atom 213 (R=0.022) charge= 0.4246 magn= 0.0000 atom 214 (R=0.022) charge= 1.3572 magn= -0.0000 atom 215 (R=0.022) charge= 0.4269 magn= 0.0000 atom 216 (R=0.022) charge= 0.4224 magn= 0.0000 atom 217 (R=0.067) charge= 11.9170 magn= -0.0000 atom 218 (R=0.061) charge= 4.3347 magn= 0.0000 atom 219 (R=0.061) charge= 4.3427 magn= 0.0000 atom 220 (R=0.061) charge= 4.3539 magn= 0.0000 atom 221 (R=0.024) charge= 0.8510 magn= 0.0000 atom 222 (R=0.022) charge= 1.3586 magn= -0.0000 atom 223 (R=0.022) charge= 0.4222 magn= -0.0000 atom 224 (R=0.022) charge= 0.4290 magn= 0.0000 atom 225 (R=0.022) charge= 0.4249 magn= 0.0000 atom 226 (R=0.022) charge= 1.3573 magn= -0.0000 atom 227 (R=0.022) charge= 0.4271 magn= 0.0000 atom 228 (R=0.022) charge= 0.4222 magn= 0.0000 atom 229 (R=0.067) charge= 11.8853 magn= 0.0000 atom 230 (R=0.061) charge= 4.3363 magn= 0.0000 atom 231 (R=0.061) charge= 4.3441 magn= -0.0000 atom 232 (R=0.061) charge= 4.3543 magn= -0.0000 atom 233 (R=0.024) charge= 0.8510 magn= -0.0000 atom 234 (R=0.022) charge= 1.3532 magn= 0.0000 atom 235 (R=0.022) charge= 0.4230 magn= 0.0000 atom 236 (R=0.022) charge= 0.4287 magn= -0.0000 atom 237 (R=0.022) charge= 0.4250 magn= -0.0000 atom 238 (R=0.022) charge= 1.3584 magn= -0.0000 atom 239 (R=0.022) charge= 0.4259 magn= -0.0000 atom 240 (R=0.022) charge= 0.4241 magn= 0.0000 atom 241 (R=0.067) charge= 11.8914 magn= 0.0000 atom 242 (R=0.061) charge= 4.3352 magn= 0.0000 atom 243 (R=0.061) charge= 4.3427 magn= -0.0000 atom 244 (R=0.061) charge= 4.3539 magn= -0.0000 atom 245 (R=0.024) charge= 0.8510 magn= 0.0000 atom 246 (R=0.022) charge= 1.3586 magn= 0.0000 atom 247 (R=0.022) charge= 0.4222 magn= 0.0000 atom 248 (R=0.022) charge= 0.4290 magn= -0.0000 atom 249 (R=0.022) charge= 0.4247 magn= -0.0000 atom 250 (R=0.022) charge= 1.3573 magn= -0.0000 atom 251 (R=0.022) charge= 0.4271 magn= 0.0000 atom 252 (R=0.022) charge= 0.4222 magn= 0.0000 atom 253 (R=0.067) charge= 11.9004 magn= -0.0000 atom 254 (R=0.061) charge= 4.3263 magn= -0.0000 atom 255 (R=0.061) charge= 4.3456 magn= -0.0000 atom 256 (R=0.061) charge= 4.3539 magn= -0.0000 atom 257 (R=0.024) charge= 0.8511 magn= 0.0000 atom 258 (R=0.022) charge= 1.3533 magn= -0.0000 atom 259 (R=0.022) charge= 0.4231 magn= 0.0000 atom 260 (R=0.022) charge= 0.4291 magn= 0.0000 atom 261 (R=0.022) charge= 0.4251 magn= -0.0000 atom 262 (R=0.022) charge= 1.3584 magn= -0.0000 atom 263 (R=0.022) charge= 0.4265 magn= 0.0000 atom 264 (R=0.022) charge= 0.4240 magn= 0.0000 atom 265 (R=0.067) charge= 11.9004 magn= -0.0000 atom 266 (R=0.061) charge= 4.3351 magn= -0.0000 atom 267 (R=0.061) charge= 4.3433 magn= -0.0000 atom 268 (R=0.061) charge= 4.3540 magn= -0.0000 atom 269 (R=0.024) charge= 0.8507 magn= 0.0000 atom 270 (R=0.022) charge= 1.3575 magn= -0.0000 atom 271 (R=0.022) charge= 0.4226 magn= 0.0000 atom 272 (R=0.022) charge= 0.4291 magn= 0.0000 atom 273 (R=0.022) charge= 0.4246 magn= 0.0000 atom 274 (R=0.022) charge= 1.3573 magn= 0.0000 atom 275 (R=0.022) charge= 0.4269 magn= -0.0000 atom 276 (R=0.022) charge= 0.4225 magn= -0.0000 atom 277 (R=0.067) charge= 11.8989 magn= -0.0000 atom 278 (R=0.061) charge= 4.3330 magn= -0.0000 atom 279 (R=0.061) charge= 4.3432 magn= -0.0000 atom 280 (R=0.061) charge= 4.3543 magn= 0.0000 atom 281 (R=0.024) charge= 0.8507 magn= 0.0000 atom 282 (R=0.022) charge= 1.3575 magn= -0.0000 atom 283 (R=0.022) charge= 0.4226 magn= -0.0000 atom 284 (R=0.022) charge= 0.4292 magn= 0.0000 atom 285 (R=0.022) charge= 0.4247 magn= 0.0000 atom 286 (R=0.022) charge= 1.3572 magn= -0.0000 atom 287 (R=0.022) charge= 0.4268 magn= 0.0000 atom 288 (R=0.022) charge= 0.4225 magn= 0.0000 atom 289 (R=0.067) charge= 11.9002 magn= 0.0000 atom 290 (R=0.061) charge= 4.3346 magn= -0.0000 atom 291 (R=0.061) charge= 4.3427 magn= 0.0000 atom 292 (R=0.061) charge= 4.3539 magn= -0.0000 atom 293 (R=0.024) charge= 0.8510 magn= -0.0000 atom 294 (R=0.022) charge= 1.3586 magn= 0.0000 atom 295 (R=0.022) charge= 0.4222 magn= 0.0000 atom 296 (R=0.022) charge= 0.4291 magn= -0.0000 atom 297 (R=0.022) charge= 0.4248 magn= -0.0000 atom 298 (R=0.022) charge= 1.3573 magn= -0.0000 atom 299 (R=0.022) charge= 0.4271 magn= 0.0000 atom 300 (R=0.022) charge= 0.4222 magn= 0.0000 atom 301 (R=0.067) charge= 11.9011 magn= 0.0000 atom 302 (R=0.061) charge= 4.3362 magn= -0.0000 atom 303 (R=0.061) charge= 4.3420 magn= 0.0000 atom 304 (R=0.061) charge= 4.3542 magn= -0.0000 atom 305 (R=0.024) charge= 0.8509 magn= 0.0000 atom 306 (R=0.022) charge= 1.3533 magn= -0.0000 atom 307 (R=0.022) charge= 0.4229 magn= -0.0000 atom 308 (R=0.022) charge= 0.4288 magn= 0.0000 atom 309 (R=0.022) charge= 0.4251 magn= 0.0000 atom 310 (R=0.022) charge= 1.3584 magn= -0.0000 atom 311 (R=0.022) charge= 0.4261 magn= 0.0000 atom 312 (R=0.022) charge= 0.4242 magn= 0.0000 atom 313 (R=0.067) charge= 11.8989 magn= 0.0000 atom 314 (R=0.061) charge= 4.3351 magn= 0.0000 atom 315 (R=0.061) charge= 4.3432 magn= -0.0000 atom 316 (R=0.061) charge= 4.3544 magn= 0.0000 atom 317 (R=0.024) charge= 0.8508 magn= -0.0000 atom 318 (R=0.022) charge= 1.3575 magn= 0.0000 atom 319 (R=0.022) charge= 0.4226 magn= 0.0000 atom 320 (R=0.022) charge= 0.4292 magn= -0.0000 atom 321 (R=0.022) charge= 0.4246 magn= -0.0000 atom 322 (R=0.022) charge= 1.3572 magn= -0.0000 atom 323 (R=0.022) charge= 0.4269 magn= 0.0000 atom 324 (R=0.022) charge= 0.4224 magn= 0.0000 total cpu time spent up to now is 23252.3 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] (up, down, total) = 2.71965 2.71965 5.43929 Atomic magnetic moment for atom 2 = 0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.070 1.000 -0.006 0.004 -0.003 0.070 0.998 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.070 1.000 -0.006 0.004 -0.003 0.070 0.998 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] (up, down, total) = 2.71426 2.71426 5.42852 Atomic magnetic moment for atom 3 = 0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 4 ------------------------ Tr[ns( 4)] (up, down, total) = 2.70323 2.70323 5.40646 Atomic magnetic moment for atom 4 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] (up, down, total) = 2.71750 2.71750 5.43499 Atomic magnetic moment for atom 14 = -0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.046 1.000 0.008 0.008 -0.008 0.046 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.046 1.000 0.008 0.008 -0.008 0.046 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] (up, down, total) = 2.71440 2.71440 5.42881 Atomic magnetic moment for atom 15 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): -0.000 -1.000 -0.004 -0.000 0.004 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.959 0.000 0.000 0.000 0.971 0.000 0.000 0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): -0.000 -1.000 -0.004 -0.000 0.004 -1.000 1.000 -0.000 -0.000 occupation matrix ns (before diag.): 0.959 0.000 0.000 0.000 0.971 0.000 0.000 0.000 0.785 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] (up, down, total) = 2.70359 2.70359 5.40718 Atomic magnetic moment for atom 16 = 0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.013 1.000 -0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.013 1.000 -0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] (up, down, total) = 2.71968 2.71968 5.43936 Atomic magnetic moment for atom 26 = 0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.076 1.000 -0.006 0.004 -0.003 0.076 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.076 1.000 -0.006 0.004 -0.003 0.076 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] (up, down, total) = 2.71424 2.71424 5.42847 Atomic magnetic moment for atom 27 = -0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.004 0.001 0.004 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.004 0.001 0.004 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] (up, down, total) = 2.70318 2.70318 5.40636 Atomic magnetic moment for atom 28 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] (up, down, total) = 2.71732 2.71732 5.43463 Atomic magnetic moment for atom 38 = -0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.037 1.000 0.008 0.008 -0.008 0.037 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.037 1.000 0.008 0.008 -0.008 0.037 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] (up, down, total) = 2.71410 2.71410 5.42820 Atomic magnetic moment for atom 39 = -0.00000 SPIN 1 eigenvalues: 0.784 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.012 -0.001 0.012 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.784 SPIN 2 eigenvalues: 0.784 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.012 -0.001 0.012 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.784 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] (up, down, total) = 2.70330 2.70330 5.40661 Atomic magnetic moment for atom 40 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.013 1.000 -0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.013 1.000 -0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 ------------------------ ATOM 50 ------------------------ Tr[ns( 50)] (up, down, total) = 2.71965 2.71965 5.43929 Atomic magnetic moment for atom 50 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.072 1.000 -0.006 0.004 -0.003 0.072 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.072 1.000 -0.006 0.004 -0.003 0.072 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 ------------------------ ATOM 51 ------------------------ Tr[ns( 51)] (up, down, total) = 2.71426 2.71426 5.42852 Atomic magnetic moment for atom 51 = 0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 52 ------------------------ Tr[ns( 52)] (up, down, total) = 2.70328 2.70328 5.40655 Atomic magnetic moment for atom 52 = -0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.045 0.999 -0.000 -0.999 0.045 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.045 0.999 -0.000 -0.999 0.045 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 62 ------------------------ Tr[ns( 62)] (up, down, total) = 2.71754 2.71754 5.43508 Atomic magnetic moment for atom 62 = 0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.042 1.000 0.008 0.008 -0.008 0.042 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.042 1.000 0.008 0.008 -0.008 0.042 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 63 ------------------------ Tr[ns( 63)] (up, down, total) = 2.71444 2.71444 5.42887 Atomic magnetic moment for atom 63 = -0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.009 -0.001 0.009 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.009 -0.001 0.009 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.785 ------------------------ ATOM 64 ------------------------ Tr[ns( 64)] (up, down, total) = 2.70435 2.70435 5.40869 Atomic magnetic moment for atom 64 = -0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 0.001 0.001 -0.001 0.044 0.999 0.001 -0.999 0.044 occupation matrix ns (before diag.): 0.808 0.000 -0.000 0.000 0.958 0.001 -0.000 0.001 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 0.001 0.001 -0.001 0.044 0.999 0.001 -0.999 0.044 occupation matrix ns (before diag.): 0.808 0.000 -0.000 0.000 0.958 0.001 -0.000 0.001 0.938 ------------------------ ATOM 74 ------------------------ Tr[ns( 74)] (up, down, total) = 2.71969 2.71969 5.43939 Atomic magnetic moment for atom 74 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.998 -0.070 1.000 -0.006 0.004 -0.003 0.070 0.998 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.998 -0.070 1.000 -0.006 0.004 -0.003 0.070 0.998 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 ------------------------ ATOM 75 ------------------------ Tr[ns( 75)] (up, down, total) = 2.71427 2.71427 5.42854 Atomic magnetic moment for atom 75 = 0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.006 0.001 0.006 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.006 0.001 0.006 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 76 ------------------------ Tr[ns( 76)] (up, down, total) = 2.70323 2.70323 5.40646 Atomic magnetic moment for atom 76 = -0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 86 ------------------------ Tr[ns( 86)] (up, down, total) = 2.71748 2.71748 5.43495 Atomic magnetic moment for atom 86 = -0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.050 1.000 0.009 0.008 -0.008 0.050 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.050 1.000 0.009 0.008 -0.008 0.050 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 87 ------------------------ Tr[ns( 87)] (up, down, total) = 2.71419 2.71419 5.42837 Atomic magnetic moment for atom 87 = -0.00000 SPIN 1 eigenvalues: 0.784 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.002 -0.001 0.002 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.784 SPIN 2 eigenvalues: 0.784 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.002 -0.001 0.002 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.784 ------------------------ ATOM 88 ------------------------ Tr[ns( 88)] (up, down, total) = 2.70317 2.70317 5.40635 Atomic magnetic moment for atom 88 = 0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.003 -0.002 0.002 -0.006 1.000 0.003 1.000 0.006 occupation matrix ns (before diag.): 0.808 -0.000 -0.000 -0.000 0.958 0.000 -0.000 0.000 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.003 -0.002 0.002 -0.006 1.000 0.003 1.000 0.006 occupation matrix ns (before diag.): 0.808 -0.000 -0.000 -0.000 0.958 0.000 -0.000 0.000 0.938 ------------------------ ATOM 98 ------------------------ Tr[ns( 98)] (up, down, total) = 2.71903 2.71903 5.43805 Atomic magnetic moment for atom 98 = 0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.082 -1.000 -0.003 0.012 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.082 -1.000 -0.003 0.012 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 99 ------------------------ Tr[ns( 99)] (up, down, total) = 2.71458 2.71458 5.42916 Atomic magnetic moment for atom 99 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.031 0.001 0.031 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.031 0.001 0.031 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 ------------------------ ATOM 100 ------------------------ Tr[ns(100)] (up, down, total) = 2.70266 2.70266 5.40533 Atomic magnetic moment for atom 100 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 110 ------------------------ Tr[ns(110)] (up, down, total) = 2.71906 2.71906 5.43811 Atomic magnetic moment for atom 110 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.083 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.083 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 111 ------------------------ Tr[ns(111)] (up, down, total) = 2.71421 2.71421 5.42841 Atomic magnetic moment for atom 111 = 0.00000 SPIN 1 eigenvalues: 0.784 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.026 0.001 0.026 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.784 SPIN 2 eigenvalues: 0.784 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.026 0.001 0.026 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.784 ------------------------ ATOM 112 ------------------------ Tr[ns(112)] (up, down, total) = 2.70285 2.70285 5.40569 Atomic magnetic moment for atom 112 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 122 ------------------------ Tr[ns(122)] (up, down, total) = 2.71902 2.71902 5.43803 Atomic magnetic moment for atom 122 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 123 ------------------------ Tr[ns(123)] (up, down, total) = 2.71463 2.71463 5.42927 Atomic magnetic moment for atom 123 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.028 0.001 0.028 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.028 0.001 0.028 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 ------------------------ ATOM 124 ------------------------ Tr[ns(124)] (up, down, total) = 2.70270 2.70270 5.40541 Atomic magnetic moment for atom 124 = -0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.957 eigenvectors (columns): 1.000 -0.001 -0.004 0.004 0.033 0.999 -0.001 -0.999 0.033 occupation matrix ns (before diag.): 0.808 -0.001 0.000 -0.001 0.957 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.957 eigenvectors (columns): 1.000 -0.001 -0.004 0.004 0.033 0.999 -0.001 -0.999 0.033 occupation matrix ns (before diag.): 0.808 -0.001 0.000 -0.001 0.957 0.001 0.000 0.001 0.938 ------------------------ ATOM 134 ------------------------ Tr[ns(134)] (up, down, total) = 2.71901 2.71901 5.43803 Atomic magnetic moment for atom 134 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.003 0.997 0.082 -1.000 -0.004 0.012 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.003 0.997 0.082 -1.000 -0.004 0.012 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 135 ------------------------ Tr[ns(135)] (up, down, total) = 2.71426 2.71426 5.42852 Atomic magnetic moment for atom 135 = -0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -0.999 -0.033 0.001 0.033 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -0.999 -0.033 0.001 0.033 -0.999 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 ------------------------ ATOM 136 ------------------------ Tr[ns(136)] (up, down, total) = 2.70274 2.70274 5.40548 Atomic magnetic moment for atom 136 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.051 0.999 -0.001 -0.999 0.051 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.051 0.999 -0.001 -0.999 0.051 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 146 ------------------------ Tr[ns(146)] (up, down, total) = 2.71971 2.71971 5.43943 Atomic magnetic moment for atom 146 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.998 -0.069 1.000 -0.006 0.004 -0.003 0.069 0.998 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.998 -0.069 1.000 -0.006 0.004 -0.003 0.069 0.998 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 ------------------------ ATOM 147 ------------------------ Tr[ns(147)] (up, down, total) = 2.71425 2.71425 5.42849 Atomic magnetic moment for atom 147 = 0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 148 ------------------------ Tr[ns(148)] (up, down, total) = 2.70318 2.70318 5.40635 Atomic magnetic moment for atom 148 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 158 ------------------------ Tr[ns(158)] (up, down, total) = 2.71727 2.71727 5.43453 Atomic magnetic moment for atom 158 = -0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.998 -0.054 1.000 0.009 0.008 -0.008 0.054 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.998 -0.054 1.000 0.009 0.008 -0.008 0.054 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 159 ------------------------ Tr[ns(159)] (up, down, total) = 2.71431 2.71431 5.42862 Atomic magnetic moment for atom 159 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.006 -0.000 0.006 -1.000 1.000 0.000 -0.000 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.006 -0.000 0.006 -1.000 1.000 0.000 -0.000 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.785 ------------------------ ATOM 160 ------------------------ Tr[ns(160)] (up, down, total) = 2.70331 2.70331 5.40662 Atomic magnetic moment for atom 160 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.013 1.000 -0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.013 1.000 -0.000 -1.000 0.013 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 ------------------------ ATOM 170 ------------------------ Tr[ns(170)] (up, down, total) = 2.71973 2.71973 5.43946 Atomic magnetic moment for atom 170 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.074 1.000 -0.006 0.004 -0.003 0.074 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.074 1.000 -0.006 0.004 -0.003 0.074 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.001 -0.000 0.001 0.970 ------------------------ ATOM 171 ------------------------ Tr[ns(171)] (up, down, total) = 2.71424 2.71424 5.42847 Atomic magnetic moment for atom 171 = -0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 172 ------------------------ Tr[ns(172)] (up, down, total) = 2.70321 2.70322 5.40643 Atomic magnetic moment for atom 172 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 182 ------------------------ Tr[ns(182)] (up, down, total) = 2.71731 2.71731 5.43461 Atomic magnetic moment for atom 182 = 0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.040 1.000 0.008 0.008 -0.008 0.040 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.040 1.000 0.008 0.008 -0.008 0.040 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 183 ------------------------ Tr[ns(183)] (up, down, total) = 2.71426 2.71426 5.42852 Atomic magnetic moment for atom 183 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.007 -0.001 0.007 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.007 -0.001 0.007 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.785 ------------------------ ATOM 184 ------------------------ Tr[ns(184)] (up, down, total) = 2.70344 2.70344 5.40687 Atomic magnetic moment for atom 184 = 0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.010 1.000 -0.000 -1.000 0.010 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.010 1.000 -0.000 -1.000 0.010 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 ------------------------ ATOM 194 ------------------------ Tr[ns(194)] (up, down, total) = 2.71903 2.71904 5.43807 Atomic magnetic moment for atom 194 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.083 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.083 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 195 ------------------------ Tr[ns(195)] (up, down, total) = 2.71443 2.71443 5.42886 Atomic magnetic moment for atom 195 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.030 0.001 0.030 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.030 0.001 0.030 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 ------------------------ ATOM 196 ------------------------ Tr[ns(196)] (up, down, total) = 2.70274 2.70273 5.40547 Atomic magnetic moment for atom 196 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.048 0.999 -0.001 -0.999 0.048 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 206 ------------------------ Tr[ns(206)] (up, down, total) = 2.71901 2.71901 5.43802 Atomic magnetic moment for atom 206 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.083 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.083 -1.000 -0.003 0.012 -0.013 0.083 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 207 ------------------------ Tr[ns(207)] (up, down, total) = 2.71440 2.71440 5.42879 Atomic magnetic moment for atom 207 = 0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.030 0.001 0.030 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.030 0.001 0.030 -1.000 1.000 0.000 0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 ------------------------ ATOM 208 ------------------------ Tr[ns(208)] (up, down, total) = 2.70292 2.70293 5.40585 Atomic magnetic moment for atom 208 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.051 0.999 -0.001 -0.999 0.051 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.051 0.999 -0.001 -0.999 0.051 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 218 ------------------------ Tr[ns(218)] (up, down, total) = 2.71964 2.71964 5.43929 Atomic magnetic moment for atom 218 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.071 1.000 -0.006 0.003 -0.003 0.071 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.000 -0.000 0.000 0.970 SPIN 2 eigenvalues: 0.786 0.964 0.970 eigenvectors (columns): 0.006 0.997 -0.071 1.000 -0.006 0.003 -0.003 0.071 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.786 0.000 -0.000 0.000 0.970 ------------------------ ATOM 219 ------------------------ Tr[ns(219)] (up, down, total) = 2.71432 2.71432 5.42864 Atomic magnetic moment for atom 219 = 0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.001 0.005 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 220 ------------------------ Tr[ns(220)] (up, down, total) = 2.70323 2.70323 5.40645 Atomic magnetic moment for atom 220 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 230 ------------------------ Tr[ns(230)] (up, down, total) = 2.71803 2.71803 5.43607 Atomic magnetic moment for atom 230 = -0.00000 SPIN 1 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.046 1.000 0.009 0.008 -0.008 0.046 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.785 0.964 0.969 eigenvectors (columns): -0.008 0.999 -0.046 1.000 0.009 0.008 -0.008 0.046 0.999 occupation matrix ns (before diag.): 0.964 0.001 -0.000 0.001 0.785 0.001 -0.000 0.001 0.969 ------------------------ ATOM 231 ------------------------ Tr[ns(231)] (up, down, total) = 2.71740 2.71741 5.43481 Atomic magnetic moment for atom 231 = -0.00000 SPIN 1 eigenvalues: 0.789 0.959 0.970 eigenvectors (columns): -0.001 -1.000 0.001 0.013 -0.001 -1.000 1.000 -0.001 0.013 occupation matrix ns (before diag.): 0.959 -0.000 0.000 -0.000 0.970 -0.002 0.000 -0.002 0.789 SPIN 2 eigenvalues: 0.789 0.959 0.970 eigenvectors (columns): -0.001 -1.000 0.001 0.013 -0.001 -1.000 1.000 -0.001 0.013 occupation matrix ns (before diag.): 0.959 -0.000 0.000 -0.000 0.970 -0.002 0.000 -0.002 0.789 ------------------------ ATOM 232 ------------------------ Tr[ns(232)] (up, down, total) = 2.70381 2.70381 5.40762 Atomic magnetic moment for atom 232 = -0.00000 SPIN 1 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.003 -0.000 0.001 0.047 0.999 -0.003 -0.999 0.047 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.808 0.938 0.958 eigenvectors (columns): 1.000 -0.003 -0.000 0.001 0.047 0.999 -0.003 -0.999 0.047 occupation matrix ns (before diag.): 0.808 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 242 ------------------------ Tr[ns(242)] (up, down, total) = 2.72170 2.72170 5.44341 Atomic magnetic moment for atom 242 = 0.00000 SPIN 1 eigenvalues: 0.788 0.964 0.970 eigenvectors (columns): -0.006 0.997 0.078 -1.000 -0.006 0.006 -0.006 0.078 -0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.788 -0.001 -0.000 -0.001 0.970 SPIN 2 eigenvalues: 0.788 0.964 0.970 eigenvectors (columns): -0.006 0.997 0.078 -1.000 -0.006 0.006 -0.006 0.078 -0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.788 -0.001 -0.000 -0.001 0.970 ------------------------ ATOM 243 ------------------------ Tr[ns(243)] (up, down, total) = 2.71450 2.71451 5.42901 Atomic magnetic moment for atom 243 = -0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.004 0.001 0.004 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.004 0.001 0.004 -1.000 1.000 -0.000 0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 244 ------------------------ Tr[ns(244)] (up, down, total) = 2.70319 2.70319 5.40637 Atomic magnetic moment for atom 244 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 254 ------------------------ Tr[ns(254)] (up, down, total) = 2.69428 2.69428 5.38855 Atomic magnetic moment for atom 254 = -0.00000 SPIN 1 eigenvalues: 0.813 0.914 0.968 eigenvectors (columns): -0.010 -0.034 -0.999 0.999 -0.052 -0.008 0.052 0.998 -0.034 occupation matrix ns (before diag.): 0.967 0.001 0.002 0.001 0.813 -0.005 0.002 -0.005 0.914 SPIN 2 eigenvalues: 0.813 0.914 0.968 eigenvectors (columns): -0.010 -0.034 -0.999 0.999 -0.052 -0.008 0.052 0.998 -0.034 occupation matrix ns (before diag.): 0.967 0.001 0.002 0.001 0.813 -0.005 0.002 -0.005 0.914 ------------------------ ATOM 255 ------------------------ Tr[ns(255)] (up, down, total) = 2.68589 2.68589 5.37179 Atomic magnetic moment for atom 255 = -0.00000 SPIN 1 eigenvalues: 0.788 0.937 0.960 eigenvectors (columns): -0.003 -0.090 -0.996 -0.030 0.995 -0.090 1.000 0.029 -0.006 occupation matrix ns (before diag.): 0.960 0.002 0.001 0.002 0.938 0.004 0.001 0.004 0.788 SPIN 2 eigenvalues: 0.788 0.937 0.960 eigenvectors (columns): -0.003 -0.090 -0.996 -0.030 0.995 -0.090 1.000 0.029 -0.006 occupation matrix ns (before diag.): 0.960 0.002 0.001 0.002 0.938 0.004 0.001 0.004 0.788 ------------------------ ATOM 256 ------------------------ Tr[ns(256)] (up, down, total) = 2.70297 2.70297 5.40594 Atomic magnetic moment for atom 256 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 0.002 0.001 0.001 -0.005 -1.000 -0.002 1.000 -0.005 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 0.002 0.001 0.001 -0.005 -1.000 -0.002 1.000 -0.005 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 ------------------------ ATOM 266 ------------------------ Tr[ns(266)] (up, down, total) = 2.71908 2.71908 5.43815 Atomic magnetic moment for atom 266 = 0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.996 0.084 -1.000 -0.003 0.012 -0.012 0.084 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.996 0.084 -1.000 -0.003 0.012 -0.012 0.084 -0.996 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 267 ------------------------ Tr[ns(267)] (up, down, total) = 2.71501 2.71501 5.43002 Atomic magnetic moment for atom 267 = -0.00000 SPIN 1 eigenvalues: 0.786 0.959 0.969 eigenvectors (columns): 0.000 -0.999 -0.044 -0.007 0.044 -0.999 1.000 0.000 -0.007 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.969 0.001 -0.000 0.001 0.786 SPIN 2 eigenvalues: 0.786 0.959 0.969 eigenvectors (columns): 0.000 -0.999 -0.044 -0.007 0.044 -0.999 1.000 0.000 -0.007 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.969 0.001 -0.000 0.001 0.786 ------------------------ ATOM 268 ------------------------ Tr[ns(268)] (up, down, total) = 2.70224 2.70224 5.40448 Atomic magnetic moment for atom 268 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.957 eigenvectors (columns): 1.000 -0.001 0.003 -0.003 0.031 1.000 -0.001 -1.000 0.031 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.957 eigenvectors (columns): 1.000 -0.001 0.003 -0.003 0.031 1.000 -0.001 -1.000 0.031 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.957 0.001 0.000 0.001 0.938 ------------------------ ATOM 278 ------------------------ Tr[ns(278)] (up, down, total) = 2.71549 2.71549 5.43098 Atomic magnetic moment for atom 278 = -0.00000 SPIN 1 eigenvalues: 0.782 0.964 0.970 eigenvectors (columns): -0.003 0.997 0.081 -1.000 -0.004 0.012 -0.012 0.081 -0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.782 -0.002 -0.000 -0.002 0.970 SPIN 2 eigenvalues: 0.782 0.964 0.970 eigenvectors (columns): -0.003 0.997 0.081 -1.000 -0.004 0.012 -0.012 0.081 -0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.782 -0.002 -0.000 -0.002 0.970 ------------------------ ATOM 279 ------------------------ Tr[ns(279)] (up, down, total) = 2.71029 2.71029 5.42059 Atomic magnetic moment for atom 279 = -0.00000 SPIN 1 eigenvalues: 0.783 0.958 0.969 eigenvectors (columns): -0.000 -0.999 -0.035 -0.001 0.035 -0.999 1.000 -0.000 -0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.969 0.000 0.000 0.000 0.783 SPIN 2 eigenvalues: 0.783 0.958 0.969 eigenvectors (columns): -0.000 -0.999 -0.035 -0.001 0.035 -0.999 1.000 -0.000 -0.001 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.969 0.000 0.000 0.000 0.783 ------------------------ ATOM 280 ------------------------ Tr[ns(280)] (up, down, total) = 2.70268 2.70268 5.40536 Atomic magnetic moment for atom 280 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.051 0.999 -0.001 -0.999 0.051 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.051 0.999 -0.001 -0.999 0.051 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 290 ------------------------ Tr[ns(290)] (up, down, total) = 2.71958 2.71958 5.43915 Atomic magnetic moment for atom 290 = -0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): 0.006 0.997 -0.073 1.000 -0.006 0.007 -0.007 0.074 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.787 0.001 -0.000 0.001 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): 0.006 0.997 -0.074 1.000 -0.006 0.007 -0.007 0.074 0.997 occupation matrix ns (before diag.): 0.964 -0.001 -0.000 -0.001 0.787 0.001 -0.000 0.001 0.969 ------------------------ ATOM 291 ------------------------ Tr[ns(291)] (up, down, total) = 2.71429 2.71429 5.42858 Atomic magnetic moment for atom 291 = 0.00000 SPIN 1 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.000 0.005 -1.000 1.000 -0.000 0.000 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.958 0.971 eigenvectors (columns): -0.000 -1.000 -0.005 0.000 0.005 -1.000 1.000 -0.000 0.000 occupation matrix ns (before diag.): 0.958 0.000 0.000 0.000 0.971 -0.000 0.000 -0.000 0.785 ------------------------ ATOM 292 ------------------------ Tr[ns(292)] (up, down, total) = 2.70319 2.70319 5.40638 Atomic magnetic moment for atom 292 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.046 0.999 -0.000 -0.999 0.046 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.001 0.000 0.001 0.938 ------------------------ ATOM 302 ------------------------ Tr[ns(302)] (up, down, total) = 2.71671 2.71671 5.43341 Atomic magnetic moment for atom 302 = -0.00000 SPIN 1 eigenvalues: 0.784 0.963 0.969 eigenvectors (columns): -0.008 0.999 -0.041 1.000 0.008 0.008 -0.008 0.041 0.999 occupation matrix ns (before diag.): 0.963 0.001 -0.000 0.001 0.784 0.002 -0.000 0.002 0.969 SPIN 2 eigenvalues: 0.784 0.963 0.969 eigenvectors (columns): -0.008 0.999 -0.041 1.000 0.008 0.008 -0.008 0.041 0.999 occupation matrix ns (before diag.): 0.963 0.001 -0.000 0.001 0.784 0.002 -0.000 0.002 0.969 ------------------------ ATOM 303 ------------------------ Tr[ns(303)] (up, down, total) = 2.71290 2.71290 5.42580 Atomic magnetic moment for atom 303 = 0.00000 SPIN 1 eigenvalues: 0.783 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.007 -0.001 0.007 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.783 SPIN 2 eigenvalues: 0.783 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.007 -0.001 0.007 -1.000 1.000 0.000 -0.001 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 0.000 -0.000 0.000 0.783 ------------------------ ATOM 304 ------------------------ Tr[ns(304)] (up, down, total) = 2.70337 2.70338 5.40675 Atomic magnetic moment for atom 304 = -0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.012 1.000 -0.000 -1.000 0.012 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.000 -0.001 0.001 0.012 1.000 -0.000 -1.000 0.012 occupation matrix ns (before diag.): 0.807 -0.000 0.000 -0.000 0.958 0.000 0.000 0.000 0.938 ------------------------ ATOM 314 ------------------------ Tr[ns(314)] (up, down, total) = 2.71899 2.71899 5.43798 Atomic magnetic moment for atom 314 = 0.00000 SPIN 1 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.082 -1.000 -0.003 0.013 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 SPIN 2 eigenvalues: 0.786 0.964 0.969 eigenvectors (columns): -0.002 0.997 0.082 -1.000 -0.003 0.013 -0.013 0.082 -0.997 occupation matrix ns (before diag.): 0.964 -0.000 -0.000 -0.000 0.786 -0.002 -0.000 -0.002 0.969 ------------------------ ATOM 315 ------------------------ Tr[ns(315)] (up, down, total) = 2.71427 2.71427 5.42853 Atomic magnetic moment for atom 315 = -0.00000 SPIN 1 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.029 0.000 0.029 -1.000 1.000 0.000 0.000 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 SPIN 2 eigenvalues: 0.785 0.959 0.971 eigenvectors (columns): 0.000 -1.000 -0.029 0.000 0.029 -1.000 1.000 0.000 0.000 occupation matrix ns (before diag.): 0.959 0.000 -0.000 0.000 0.971 -0.000 -0.000 -0.000 0.785 ------------------------ ATOM 316 ------------------------ Tr[ns(316)] (up, down, total) = 2.70288 2.70288 5.40575 Atomic magnetic moment for atom 316 = 0.00000 SPIN 1 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.050 0.999 -0.001 -0.999 0.050 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 SPIN 2 eigenvalues: 0.807 0.938 0.958 eigenvectors (columns): 1.000 -0.001 0.001 -0.001 0.050 0.999 -0.001 -0.999 0.050 occupation matrix ns (before diag.): 0.807 0.000 0.000 0.000 0.958 0.001 0.000 0.001 0.938 Number of occupied Hubbard levels = 439.2428 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (282113 PWs) bands (ev): -18.1501 -18.1228 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0774 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9315 -15.9245 -15.9242 -15.9223 -15.9217 -15.9201 -15.9184 -15.9159 -15.9124 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1802 -14.1777 -14.1773 -14.1754 -14.1750 -14.1733 -14.1714 -14.1709 -14.1699 -14.1683 -14.1673 -14.1671 -14.1667 -14.1666 -14.1660 -14.1640 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1299 -14.1286 -14.1270 -14.1250 -14.1248 -14.1241 -14.1236 -14.1219 -14.1217 -14.1208 -14.1207 -14.1200 -14.1196 -14.1195 -14.1193 -14.1192 -14.1181 -14.1178 -14.1176 -14.1173 -14.1169 -14.1167 -14.1166 -14.1164 -14.1161 -14.1157 -14.1156 -14.1155 -14.1150 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1126 -14.1121 -14.1120 -14.1113 -14.1112 -14.1111 -14.1109 -14.1106 -14.1105 -14.1095 -14.1094 -14.1093 -14.1093 -14.1088 -14.1082 -14.1076 -14.1071 -14.1063 -14.1063 -14.1061 -14.1049 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0784 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -10.0367 -9.9955 -9.9886 -9.9820 -9.9762 -9.9572 -9.9497 -9.9471 -9.9410 -9.8985 -9.8883 -9.8792 -9.8720 -9.8680 -9.8666 -9.8640 -9.8622 -9.8564 -9.8552 -9.8538 -9.8527 -9.8514 -9.8471 -9.8460 -9.8435 -9.8281 -9.8020 -9.6833 -9.6784 -9.6776 -9.6741 -9.6730 -9.6669 -9.6624 -9.6549 -9.6399 -9.6369 -9.6330 -9.6306 -9.6287 -9.6247 -9.6216 -9.6204 -9.6197 -9.6191 -9.6156 -9.6133 -9.6083 -9.6069 -9.6045 -9.6030 -9.5925 -9.5696 -9.5628 -9.2235 -9.1325 -9.1145 -9.0341 -9.0321 -9.0290 -9.0280 -9.0273 -9.0244 -9.0215 -8.9964 -8.9761 -8.9632 -8.9610 -8.9602 -8.9560 -8.9540 -8.9530 -8.9466 -8.9438 -8.9368 -8.9330 -8.9276 -8.9214 -8.9165 -8.9118 -8.9011 -8.8400 -8.8345 -8.8297 -8.8281 -8.8255 -8.8241 -8.8236 -8.8229 -8.8203 -8.8196 -8.8189 -8.8033 -8.7971 -8.7781 -8.7772 -8.7754 -8.7753 -8.7728 -8.7701 -8.7680 -8.7662 -8.7607 -8.7560 -8.6813 -8.6564 -8.6517 -8.4350 -8.0150 -7.9963 -7.9876 -7.9800 -7.9693 -7.9666 -7.9601 -7.9578 -7.9501 -7.9421 -7.9310 -7.9189 -7.9184 -7.9176 -7.9157 -7.9153 -7.9133 -7.9119 -7.9104 -7.9101 -7.9089 -7.9086 -7.9076 -7.9047 -7.9030 -7.8674 -7.8388 -7.3867 -7.3691 -7.3625 -7.3538 -7.3530 -7.3508 -7.3440 -7.3437 -7.3419 -7.3406 -7.3400 -7.3395 -7.3389 -7.3355 -7.3330 -7.3302 -7.3287 -7.3285 -7.3269 -7.3241 -7.3187 -7.3184 -7.3164 -7.3147 -7.3136 -7.2644 -7.2351 -5.6979 -5.6779 -5.6712 -5.6645 -5.6615 -5.6597 -5.6585 -5.6579 -5.6548 -5.6534 -5.6527 -5.6501 -5.6464 -5.6443 -5.6414 -5.6390 -5.6263 -5.6078 -5.5596 -5.5588 -5.5563 -5.5555 -5.5544 -5.5542 -5.5498 -5.5097 -5.4657 -5.4556 -5.4460 -5.4455 -5.4440 -5.4425 -5.4385 -5.4292 -5.4102 -5.1765 -5.1657 -5.1649 -5.1627 -5.1610 -5.1576 -5.1567 -5.1556 -5.1543 -5.1529 -5.1463 -5.0996 -4.7782 -4.7694 -4.7663 -4.7578 -4.7515 -4.7347 -4.3566 -4.1008 -4.0724 -4.0685 -4.0605 -4.0516 -4.0476 -4.0442 -4.0354 -4.0305 -4.0280 -4.0233 -4.0216 -4.0196 -4.0184 -4.0157 -4.0089 -4.0041 -4.0030 -4.0010 -4.0006 -3.9990 -3.9986 -3.9957 -3.9927 -3.9903 -3.9574 -3.9318 -3.5066 -3.4798 -3.4725 -3.4626 -3.4555 -3.4539 -3.4464 -3.4451 -3.4445 -3.4436 -3.4418 -3.4401 -3.4388 -3.4366 -3.4339 -3.4335 -3.4325 -3.4320 -3.4295 -3.4287 -3.4270 -3.4264 -3.4257 -3.4242 -3.4216 -3.3842 -3.3524 -1.1488 -1.1416 -1.1086 -1.0630 -1.0576 -1.0301 -1.0262 -1.0220 -1.0171 -0.8758 -0.8095 -0.7871 -0.7488 -0.7293 -0.7231 -0.7144 -0.7070 -0.6954 -0.6778 -0.6620 -0.6256 -0.6218 -0.6189 -0.6065 -0.6026 -0.6008 -0.4783 -0.3955 -0.3749 -0.3727 -0.3716 -0.3648 -0.3587 -0.3545 -0.3516 -0.3352 -0.3349 -0.3319 -0.3297 -0.3273 -0.3252 -0.3203 -0.3128 -0.2736 -0.2717 -0.2691 -0.2580 -0.2538 -0.2360 -0.2286 -0.2174 -0.2118 -0.1952 -0.1700 0.0534 0.0997 0.1022 0.1053 0.1079 0.1093 0.1143 0.1192 0.1214 0.1286 0.1414 0.1523 0.1535 0.1559 0.1561 0.1575 0.1662 0.1688 0.2069 0.2231 0.2241 0.2277 0.2326 0.2342 0.2351 0.2396 0.2454 0.2483 0.2498 0.2562 0.2665 0.2728 0.2772 0.2797 0.2811 0.2830 0.2853 0.2868 0.2962 0.3026 0.3040 0.3056 0.3075 0.3077 0.3091 0.3101 0.3115 0.3120 0.3135 0.3160 0.3194 0.3235 0.3275 0.3385 0.4772 0.5201 0.5240 0.5548 0.5577 0.5591 0.5679 0.6262 0.6315 0.6887 0.6972 0.7010 0.7082 0.7102 0.7308 0.7335 0.7357 0.7376 0.7414 0.7465 0.7643 0.7950 0.7981 0.8400 0.8577 0.8639 0.8702 0.8717 0.8854 0.9035 0.9131 0.9142 0.9221 0.9272 0.9318 0.9415 0.9429 0.9455 0.9472 0.9487 0.9495 0.9527 0.9654 0.9825 0.9850 0.9937 1.0003 1.0057 1.0073 1.0307 1.0432 1.0959 1.1076 1.1384 1.1889 1.2097 1.2572 1.2839 1.2911 1.2946 1.2984 1.3183 1.3295 1.3402 1.3463 1.3522 1.3586 1.3656 1.3701 1.3733 1.3760 1.3765 1.3834 1.3846 1.3904 1.3992 1.4079 1.4458 1.4529 1.4565 1.4577 1.4616 1.4626 1.4661 1.4682 1.4697 1.4724 1.4752 1.4759 1.4768 1.4806 1.4820 1.4827 1.4852 1.4875 1.4924 1.4948 1.4978 1.5038 1.5059 1.5100 1.5136 1.5165 1.5286 1.5309 1.5336 1.5366 1.5373 1.5405 1.5415 1.5427 1.5465 1.5507 1.5634 1.5740 1.5759 1.5776 1.5826 1.5845 1.5860 1.5920 1.5922 1.5990 1.5995 1.6042 1.6064 1.6073 1.6162 1.6198 1.6227 1.6273 1.6442 1.6479 1.6535 1.6589 1.6644 1.6697 1.6832 1.6888 1.6933 1.7048 1.7144 1.7198 1.7291 1.7384 1.7419 1.7503 1.7779 1.8260 1.9112 1.9620 1.9674 1.9690 1.9712 1.9739 1.9773 1.9808 1.9821 1.9829 1.9870 2.1077 2.8594 4.8402 4.9205 4.9334 4.9350 4.9449 4.9589 4.9635 4.9788 4.9943 5.1029 5.1122 5.1260 5.1348 5.1422 5.1485 5.1535 5.1584 5.1668 5.1828 5.1880 5.2105 5.2134 5.2162 5.2252 5.2301 5.2572 5.2744 5.2783 5.2856 5.2894 5.2908 5.2986 5.3082 5.3149 5.3187 5.3201 5.3285 5.3305 5.3394 5.3473 5.3596 5.3690 5.3767 5.3814 5.4077 5.4145 5.4168 5.4217 5.4269 5.4487 5.4524 5.4581 5.4588 5.4618 5.4745 5.4764 5.4779 5.4792 5.4798 5.4817 5.4825 5.4844 5.4851 5.4889 5.4905 5.4920 5.4963 5.5039 5.5066 5.5081 5.5125 5.5187 5.5214 5.5249 5.5746 5.5777 5.5980 5.6198 5.6413 5.6577 5.7829 5.9386 6.2929 6.2945 6.4598 6.4742 6.5786 6.5892 6.8084 6.8251 6.8326 6.8341 6.9546 6.9616 6.9671 6.9724 6.9753 6.9818 6.9868 6.9946 7.0328 7.0761 7.1762 7.1859 7.1936 7.1996 7.2193 7.2228 7.2592 7.2622 7.2636 7.2658 7.2674 7.2710 7.2744 7.2954 7.3378 7.3490 7.3687 7.4088 7.4112 7.4275 7.4320 7.4402 7.4455 7.4492 7.4495 7.4558 7.4575 7.4588 7.4614 7.4666 7.4693 7.4740 7.4773 7.4816 7.4839 7.4896 7.4968 7.5103 7.5170 7.5497 7.5561 7.6102 7.6227 7.6248 k = 0.0000 0.0000-0.5000 (281722 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0773 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9315 -15.9245 -15.9242 -15.9223 -15.9217 -15.9201 -15.9184 -15.9159 -15.9124 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1776 -14.1766 -14.1759 -14.1750 -14.1742 -14.1738 -14.1735 -14.1720 -14.1706 -14.1696 -14.1689 -14.1686 -14.1671 -14.1668 -14.1659 -14.1644 -14.1635 -14.1621 -14.1614 -14.1587 -14.1585 -14.1568 -14.1561 -14.1547 -14.1496 -14.1472 -14.1299 -14.1286 -14.1270 -14.1250 -14.1248 -14.1241 -14.1236 -14.1219 -14.1217 -14.1208 -14.1207 -14.1200 -14.1196 -14.1195 -14.1193 -14.1192 -14.1181 -14.1178 -14.1176 -14.1173 -14.1169 -14.1167 -14.1166 -14.1164 -14.1160 -14.1156 -14.1156 -14.1155 -14.1150 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1126 -14.1120 -14.1120 -14.1112 -14.1111 -14.1111 -14.1109 -14.1106 -14.1105 -14.1095 -14.1094 -14.1093 -14.1092 -14.1088 -14.1082 -14.1076 -14.1071 -14.1063 -14.1063 -14.1061 -14.1049 -14.1048 -14.1048 -14.1033 -14.1029 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0826 -14.0824 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0660 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9923 -13.9697 -10.0252 -10.0171 -9.9819 -9.9753 -9.9680 -9.9678 -9.9623 -9.9431 -9.9338 -9.8966 -9.8824 -9.8812 -9.8767 -9.8683 -9.8644 -9.8632 -9.8618 -9.8596 -9.8574 -9.8565 -9.8513 -9.8495 -9.8490 -9.8453 -9.8397 -9.8309 -9.8010 -9.6707 -9.6684 -9.6634 -9.6631 -9.6606 -9.6604 -9.6588 -9.6581 -9.6555 -9.6546 -9.6525 -9.6505 -9.6496 -9.6452 -9.6446 -9.6355 -9.6257 -9.6172 -9.6132 -9.6112 -9.6046 -9.6011 -9.5893 -9.5830 -9.5757 -9.5677 -9.5207 -9.2460 -9.1728 -9.0746 -9.0672 -9.0637 -9.0470 -9.0215 -9.0146 -8.9799 -8.9752 -8.9744 -8.9707 -8.9653 -8.9646 -8.9630 -8.9613 -8.9602 -8.9557 -8.9535 -8.9413 -8.9327 -8.9303 -8.9296 -8.9256 -8.9238 -8.9223 -8.9073 -8.8403 -8.8345 -8.8297 -8.8281 -8.8255 -8.8241 -8.8236 -8.8229 -8.8203 -8.8196 -8.8189 -8.8035 -8.7974 -8.7799 -8.7769 -8.7756 -8.7729 -8.7711 -8.7691 -8.7672 -8.7644 -8.7638 -8.7594 -8.6813 -8.6564 -8.6517 -8.4350 -8.0151 -7.9958 -7.9880 -7.9803 -7.9700 -7.9659 -7.9586 -7.9572 -7.9517 -7.9421 -7.9310 -7.9197 -7.9188 -7.9183 -7.9147 -7.9134 -7.9130 -7.9116 -7.9110 -7.9109 -7.9091 -7.9082 -7.9063 -7.9053 -7.9039 -7.8673 -7.8389 -7.3867 -7.3691 -7.3625 -7.3538 -7.3530 -7.3508 -7.3441 -7.3436 -7.3417 -7.3406 -7.3400 -7.3395 -7.3390 -7.3355 -7.3331 -7.3300 -7.3288 -7.3286 -7.3268 -7.3242 -7.3187 -7.3184 -7.3163 -7.3147 -7.3136 -7.2644 -7.2351 -5.6969 -5.6778 -5.6771 -5.6765 -5.6722 -5.6701 -5.6634 -5.6614 -5.6582 -5.6568 -5.6546 -5.6516 -5.6491 -5.6482 -5.6467 -5.6465 -5.6444 -5.6437 -5.6418 -5.6402 -5.6216 -5.6052 -5.4657 -5.4556 -5.4460 -5.4455 -5.4441 -5.4425 -5.4385 -5.4295 -5.4105 -5.3096 -5.3082 -5.3062 -5.3047 -5.3039 -5.3032 -5.2993 -5.2784 -5.2739 -5.2688 -5.2632 -5.2266 -4.9233 -4.9157 -4.9133 -4.9089 -4.9036 -4.9028 -4.8984 -4.8784 -4.8683 -4.5183 -4.5131 -4.1009 -4.0733 -4.0682 -4.0587 -4.0531 -4.0504 -4.0390 -4.0367 -4.0314 -4.0285 -4.0233 -4.0212 -4.0197 -4.0186 -4.0160 -4.0089 -4.0041 -4.0030 -4.0010 -4.0005 -3.9992 -3.9982 -3.9959 -3.9928 -3.9903 -3.9574 -3.9318 -3.5060 -3.4791 -3.4711 -3.4557 -3.4554 -3.4526 -3.4517 -3.4486 -3.4464 -3.4462 -3.4422 -3.4392 -3.4385 -3.4366 -3.4353 -3.4338 -3.4336 -3.4321 -3.4311 -3.4278 -3.4267 -3.4260 -3.4256 -3.4214 -3.4187 -3.3845 -3.3520 -0.8877 -0.8167 -0.8160 -0.8129 -0.8025 -0.7948 -0.7760 -0.7673 -0.7509 -0.7066 -0.6980 -0.6936 -0.6897 -0.6836 -0.6829 -0.6806 -0.6759 -0.6733 -0.6683 -0.6667 -0.6659 -0.6656 -0.6636 -0.6620 -0.6610 -0.6592 -0.6557 -0.6540 -0.6516 -0.6460 -0.6440 -0.6118 -0.5921 -0.5714 -0.5628 -0.4664 -0.3416 -0.3252 -0.3230 -0.3220 -0.3173 -0.3147 -0.3131 -0.3064 -0.2933 -0.2830 -0.2753 -0.2732 -0.2672 -0.2606 -0.2599 -0.2500 -0.2396 -0.2383 -0.2327 -0.2273 -0.2221 -0.2070 -0.2017 -0.1997 -0.1959 -0.1877 -0.1449 0.0895 0.1144 0.1178 0.1222 0.1265 0.1286 0.1334 0.1420 0.1450 0.1490 0.1497 0.1533 0.1558 0.1687 0.1774 0.1804 0.1842 0.1921 0.2277 0.2562 0.2609 0.2669 0.2798 0.2864 0.2923 0.2946 0.2990 0.3019 0.3042 0.3083 0.3114 0.3121 0.3148 0.3186 0.3212 0.3337 0.3951 0.4316 0.4704 0.4740 0.5323 0.5676 0.5855 0.5945 0.6002 0.6025 0.6132 0.6172 0.6288 0.6401 0.6527 0.6840 0.6883 0.7148 0.7182 0.7203 0.7248 0.7412 0.7498 0.7577 0.7761 0.7859 0.7962 0.8319 0.8469 0.8556 0.8572 0.8627 0.8703 0.8787 0.8823 0.8832 0.8870 0.8880 0.8912 0.9053 0.9107 0.9199 0.9212 0.9221 0.9260 0.9275 0.9325 0.9357 0.9429 0.9545 0.9902 1.0108 1.0204 1.0210 1.0245 1.0335 1.0413 1.0424 1.0448 1.0497 1.0599 1.0760 1.1214 1.2302 1.2716 1.2853 1.2909 1.2996 1.3131 1.3176 1.3179 1.3247 1.3419 1.3573 1.3622 1.3640 1.3661 1.3672 1.3689 1.3709 1.3739 1.3804 1.3898 1.3978 1.4193 1.4218 1.4230 1.4366 1.4386 1.4449 1.4482 1.4515 1.4527 1.4542 1.4550 1.4555 1.4573 1.4621 1.4649 1.4671 1.4709 1.4804 1.4828 1.4866 1.4880 1.4905 1.4949 1.4960 1.4967 1.5066 1.5103 1.5116 1.5187 1.5231 1.5258 1.5273 1.5294 1.5312 1.5354 1.5363 1.5436 1.5489 1.5532 1.5574 1.5579 1.5605 1.5709 1.5839 1.6012 1.6052 1.6130 1.6169 1.6172 1.6211 1.6268 1.6455 1.6497 1.6562 1.6608 1.6615 1.6649 1.6669 1.6835 1.6840 1.6901 1.6952 1.7065 1.7232 1.7335 1.7522 1.7626 1.7687 1.7731 1.7780 1.7866 1.7961 1.8068 1.8471 1.9175 1.9626 1.9677 1.9691 1.9716 1.9742 1.9775 1.9819 1.9825 1.9872 1.9889 2.1201 2.8607 4.1063 4.1109 4.1135 4.1313 4.3830 4.3887 4.4024 4.4135 4.6341 4.8447 5.0158 5.0202 5.0452 5.1115 5.1698 5.1955 5.2022 5.2171 5.2229 5.2316 5.2509 5.2534 5.2583 5.2598 5.2652 5.2706 5.2976 5.3387 5.3507 5.3668 5.3787 5.3813 5.3861 5.3924 5.3944 5.3971 5.4010 5.4016 5.4029 5.4048 5.4057 5.4150 5.4270 5.4361 5.4402 5.4466 5.4494 5.4524 5.4543 5.4624 5.4641 5.4746 5.4760 5.4782 5.4788 5.4814 5.4834 5.4855 5.4868 5.4880 5.4972 5.5146 5.5274 5.5452 5.5458 5.5501 5.5534 5.5575 5.5837 5.5967 5.6246 5.7621 6.1316 6.1381 6.4299 6.4311 6.4335 6.4388 6.4446 6.4473 6.4500 6.4538 6.4572 6.4603 6.4654 6.4766 6.5529 6.5590 6.5763 6.5803 6.7093 6.7120 6.7328 6.7347 6.7355 6.7398 6.7441 6.7484 6.8628 6.8991 6.9003 6.9963 7.0106 7.0435 7.1061 7.1096 7.1120 7.1135 7.1179 7.1243 7.1300 7.1351 7.1626 7.1761 7.2167 7.2247 7.2666 7.2677 7.2732 7.3033 7.3052 7.3122 7.3221 7.3421 7.3530 7.4066 7.4301 7.4407 7.4585 7.4765 7.4814 7.4861 7.4907 7.4912 7.4952 7.5023 7.5039 7.5075 7.5100 7.5197 7.5217 7.5228 7.5271 7.5416 7.5577 7.5730 k = 0.0000-0.5000-0.5000 (282100 PWs) bands (ev): -18.1501 -18.1228 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0774 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9314 -15.9245 -15.9242 -15.9224 -15.9217 -15.9201 -15.9184 -15.9159 -15.9124 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1775 -14.1765 -14.1759 -14.1753 -14.1742 -14.1738 -14.1735 -14.1720 -14.1706 -14.1696 -14.1688 -14.1686 -14.1671 -14.1668 -14.1659 -14.1644 -14.1635 -14.1621 -14.1613 -14.1588 -14.1585 -14.1568 -14.1561 -14.1547 -14.1496 -14.1472 -14.1287 -14.1285 -14.1273 -14.1261 -14.1247 -14.1238 -14.1237 -14.1221 -14.1220 -14.1215 -14.1205 -14.1197 -14.1196 -14.1195 -14.1193 -14.1188 -14.1181 -14.1178 -14.1176 -14.1175 -14.1169 -14.1166 -14.1165 -14.1164 -14.1160 -14.1157 -14.1156 -14.1155 -14.1155 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1132 -14.1131 -14.1121 -14.1120 -14.1112 -14.1112 -14.1111 -14.1109 -14.1106 -14.1101 -14.1095 -14.1094 -14.1093 -14.1092 -14.1088 -14.1082 -14.1076 -14.1065 -14.1063 -14.1063 -14.1060 -14.1050 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0902 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -10.0173 -10.0060 -10.0015 -9.9969 -9.9697 -9.9571 -9.9531 -9.9456 -9.9253 -9.8963 -9.8809 -9.8793 -9.8741 -9.8733 -9.8700 -9.8622 -9.8594 -9.8589 -9.8577 -9.8548 -9.8537 -9.8525 -9.8452 -9.8446 -9.8397 -9.8307 -9.8009 -9.6784 -9.6744 -9.6676 -9.6654 -9.6618 -9.6610 -9.6583 -9.6568 -9.6544 -9.6516 -9.6501 -9.6473 -9.6466 -9.6427 -9.6375 -9.6334 -9.6308 -9.6243 -9.6174 -9.6152 -9.6065 -9.5938 -9.5878 -9.5830 -9.5757 -9.5454 -9.5368 -9.2383 -9.1713 -9.1305 -9.0498 -9.0461 -9.0377 -9.0285 -9.0152 -9.0114 -9.0083 -8.9870 -8.9603 -8.9565 -8.9551 -8.9536 -8.9497 -8.9487 -8.9466 -8.9412 -8.9192 -8.9013 -8.8995 -8.8977 -8.8977 -8.8959 -8.8952 -8.8916 -8.8896 -8.8818 -8.8796 -8.8669 -8.8620 -8.8598 -8.8536 -8.8483 -8.8361 -8.7961 -8.7916 -8.7912 -8.7883 -8.7873 -8.7872 -8.7850 -8.7844 -8.7832 -8.7829 -8.7793 -8.7222 -8.6922 -8.6891 -8.6859 -8.6847 -8.6807 -8.4352 -8.0134 -7.9924 -7.9851 -7.9783 -7.9760 -7.9716 -7.9656 -7.9533 -7.9477 -7.9415 -7.9307 -7.9200 -7.9184 -7.9181 -7.9146 -7.9135 -7.9128 -7.9119 -7.9113 -7.9109 -7.9088 -7.9082 -7.9064 -7.9055 -7.9039 -7.8673 -7.8389 -7.3865 -7.3687 -7.3621 -7.3518 -7.3516 -7.3494 -7.3478 -7.3472 -7.3436 -7.3402 -7.3386 -7.3376 -7.3363 -7.3353 -7.3350 -7.3338 -7.3314 -7.3274 -7.3250 -7.3229 -7.3193 -7.3183 -7.3169 -7.3147 -7.3120 -7.2643 -7.2351 -5.7940 -5.7821 -5.6962 -5.6767 -5.6681 -5.6617 -5.6590 -5.6578 -5.6566 -5.6558 -5.6541 -5.6528 -5.6512 -5.6475 -5.6470 -5.6413 -5.6385 -5.6350 -5.6210 -5.6046 -5.4658 -5.4557 -5.4472 -5.4455 -5.4426 -5.4418 -5.4396 -5.4301 -5.4217 -5.4198 -5.4189 -5.4169 -5.4140 -5.4126 -5.4102 -5.4071 -5.3836 -5.3659 -5.0559 -5.0529 -5.0514 -5.0510 -5.0487 -5.0481 -5.0441 -5.0257 -5.0238 -5.0217 -5.0138 -4.9867 -4.6719 -4.6645 -4.6619 -4.6586 -4.0998 -4.0690 -4.0613 -4.0513 -4.0481 -4.0444 -4.0435 -4.0383 -4.0365 -4.0337 -4.0273 -4.0252 -4.0251 -4.0227 -4.0204 -4.0185 -4.0134 -4.0091 -4.0059 -4.0052 -3.9993 -3.9889 -3.9860 -3.9845 -3.9781 -3.9558 -3.9308 -3.5060 -3.4791 -3.4711 -3.4555 -3.4552 -3.4532 -3.4520 -3.4482 -3.4479 -3.4434 -3.4429 -3.4395 -3.4387 -3.4367 -3.4355 -3.4347 -3.4332 -3.4313 -3.4307 -3.4278 -3.4267 -3.4265 -3.4257 -3.4212 -3.4188 -3.3845 -3.3520 -0.8091 -0.7808 -0.7737 -0.7710 -0.7700 -0.7678 -0.7653 -0.7615 -0.7557 -0.7391 -0.7371 -0.7351 -0.7108 -0.7085 -0.7030 -0.6964 -0.6889 -0.6720 -0.6520 -0.6403 -0.6365 -0.6317 -0.5837 -0.5806 -0.5790 -0.5709 -0.5179 -0.4031 -0.4012 -0.3973 -0.3950 -0.3928 -0.3897 -0.3891 -0.3866 -0.3838 -0.3788 -0.3765 -0.3729 -0.3708 -0.3678 -0.3654 -0.3356 -0.3181 -0.2985 -0.2923 -0.2902 -0.2853 -0.2683 -0.2628 -0.2572 -0.2548 -0.2468 -0.2418 -0.2317 -0.2284 -0.2250 -0.2234 -0.2210 -0.2184 -0.2161 -0.2147 -0.2103 -0.2077 -0.2011 -0.1932 -0.1904 -0.1739 -0.1714 -0.1668 -0.1632 -0.1170 0.0606 0.1134 0.1198 0.1905 0.1937 0.2226 0.2561 0.2590 0.2595 0.2650 0.2750 0.2769 0.2773 0.2796 0.2805 0.2842 0.2858 0.2877 0.2900 0.2956 0.2965 0.2979 0.2988 0.2996 0.3043 0.3055 0.3067 0.3247 0.3269 0.3477 0.3506 0.3575 0.3600 0.4302 0.5569 0.5618 0.6320 0.6418 0.6461 0.6553 0.6734 0.6784 0.6793 0.6852 0.6896 0.6965 0.7112 0.7129 0.7152 0.7166 0.7173 0.7189 0.7214 0.7453 0.7749 0.8070 0.8097 0.8107 0.8239 0.8667 0.8675 0.8728 0.8819 0.8886 0.9059 0.9381 0.9421 0.9477 0.9575 0.9799 0.9894 0.9923 0.9956 0.9968 0.9970 0.9983 1.0009 1.0092 1.0128 1.0196 1.0492 1.0660 1.1009 1.1165 1.1401 1.1761 1.1943 1.2012 1.2057 1.2096 1.2136 1.2224 1.2278 1.2322 1.2581 1.2851 1.2879 1.2966 1.3006 1.3133 1.3322 1.3354 1.3381 1.3412 1.3453 1.3459 1.3484 1.3488 1.3544 1.3594 1.3615 1.3946 1.4082 1.4105 1.4121 1.4172 1.4250 1.4311 1.4400 1.4447 1.4543 1.4568 1.4613 1.4643 1.4663 1.4710 1.4749 1.4783 1.4791 1.4800 1.4824 1.4841 1.4867 1.4878 1.4910 1.5008 1.5150 1.5175 1.5202 1.5226 1.5230 1.5266 1.5313 1.5422 1.5463 1.5595 1.5641 1.5713 1.5764 1.5785 1.5910 1.5984 1.6055 1.6084 1.6085 1.6144 1.6181 1.6211 1.6292 1.6442 1.6479 1.6499 1.6513 1.6548 1.6560 1.6594 1.6737 1.7070 1.7103 1.7473 1.7656 1.7773 1.8173 1.8193 1.8207 1.8240 1.8257 1.8295 1.8350 1.8471 1.8491 1.8556 1.8576 1.8843 1.9317 1.9359 1.9447 1.9519 1.9826 2.0134 2.0192 2.0339 2.0342 2.0414 2.1129 2.1881 2.2241 2.8637 4.0002 4.0131 4.1494 4.1730 4.2905 4.3066 4.3123 4.3149 4.3309 4.4149 4.4198 4.4237 4.4355 4.4542 4.5576 4.5608 4.6846 4.6934 4.9595 5.0253 5.1228 5.2609 5.2705 5.2750 5.2787 5.2806 5.2831 5.2956 5.3175 5.3418 5.3538 5.3718 5.3850 5.3902 5.3997 5.4011 5.4040 5.4099 5.4145 5.4150 5.4189 5.4347 5.4392 5.4454 5.4607 5.4642 5.4672 5.4717 5.4788 5.4818 5.4827 5.4832 5.4876 5.4915 5.5057 5.5105 5.5130 5.5156 5.5179 5.5230 5.5276 5.5527 5.6991 6.2003 6.2032 6.2119 6.2230 6.4035 6.4067 6.4152 6.4229 6.4713 6.4847 6.4866 6.4994 6.5102 6.5149 6.5176 6.5272 6.5461 6.5568 6.5953 6.6550 6.6579 6.6699 6.6763 6.6819 6.6851 6.6919 6.6977 6.7002 6.7039 6.7051 6.7089 6.7438 6.7794 6.7852 6.8051 6.8075 6.8494 6.8626 6.8772 6.8828 6.9826 7.0083 7.0276 7.0329 7.0389 7.0462 7.0520 7.0578 7.0742 7.0794 7.0827 7.0913 7.0950 7.1024 7.1225 7.1285 7.1341 7.1581 7.1589 7.1781 7.2373 7.2449 7.2518 7.2529 7.2700 7.2735 7.2810 7.2903 7.3684 7.3745 7.3922 7.5183 7.5197 7.5328 7.5572 7.5822 7.5840 7.5950 7.6006 7.6048 7.6085 7.6106 7.6225 k =-0.5000-0.5000-0.5000 (282040 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9387 -15.9384 -15.9378 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9157 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1775 -14.1764 -14.1759 -14.1753 -14.1742 -14.1738 -14.1734 -14.1720 -14.1707 -14.1696 -14.1688 -14.1686 -14.1671 -14.1668 -14.1659 -14.1643 -14.1635 -14.1621 -14.1613 -14.1588 -14.1585 -14.1568 -14.1562 -14.1547 -14.1496 -14.1472 -14.1283 -14.1280 -14.1267 -14.1256 -14.1250 -14.1249 -14.1235 -14.1229 -14.1220 -14.1215 -14.1213 -14.1196 -14.1195 -14.1194 -14.1193 -14.1186 -14.1181 -14.1178 -14.1177 -14.1176 -14.1171 -14.1169 -14.1166 -14.1164 -14.1160 -14.1156 -14.1155 -14.1153 -14.1152 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1135 -14.1131 -14.1121 -14.1120 -14.1112 -14.1112 -14.1111 -14.1109 -14.1106 -14.1098 -14.1095 -14.1094 -14.1093 -14.1091 -14.1088 -14.1082 -14.1076 -14.1063 -14.1063 -14.1061 -14.1060 -14.1051 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -9.9890 -9.9712 -9.9703 -9.9686 -9.9666 -9.9641 -9.9556 -9.9500 -9.9386 -9.9327 -9.9318 -9.9260 -9.9216 -9.9171 -9.9127 -9.9073 -9.9034 -9.8852 -9.8281 -9.8175 -9.8071 -9.8046 -9.8017 -9.8005 -9.7987 -9.7903 -9.7705 -9.6891 -9.6855 -9.6846 -9.6798 -9.6702 -9.6672 -9.6663 -9.6639 -9.6618 -9.6567 -9.6433 -9.6408 -9.6390 -9.6376 -9.6354 -9.6323 -9.6311 -9.6291 -9.6162 -9.6151 -9.6130 -9.6100 -9.6021 -9.5603 -9.5570 -9.5506 -9.5425 -9.2345 -9.1405 -9.1351 -9.1313 -9.0831 -9.0071 -8.9994 -8.9973 -8.9954 -8.9948 -8.9940 -8.9921 -8.9677 -8.9575 -8.9418 -8.9294 -8.9196 -8.9060 -8.9002 -8.8983 -8.8977 -8.8949 -8.8941 -8.8894 -8.8886 -8.8858 -8.8838 -8.8817 -8.8795 -8.8771 -8.8727 -8.8712 -8.8690 -8.8672 -8.8643 -8.8630 -8.8613 -8.8576 -8.8565 -8.8513 -8.8493 -8.7904 -8.7293 -8.7179 -8.7167 -8.7158 -8.7139 -8.7138 -8.7107 -8.7097 -8.7097 -8.7075 -8.7047 -8.4354 -8.0081 -7.9831 -7.9755 -7.9673 -7.9628 -7.9610 -7.9589 -7.9585 -7.9573 -7.9546 -7.9541 -7.9505 -7.9477 -7.9434 -7.9405 -7.9368 -7.9269 -7.9161 -7.9049 -7.8965 -7.8890 -7.8865 -7.8842 -7.8833 -7.8814 -7.8581 -7.8324 -7.3873 -7.3692 -7.3640 -7.3529 -7.3522 -7.3513 -7.3500 -7.3462 -7.3446 -7.3393 -7.3392 -7.3380 -7.3347 -7.3336 -7.3334 -7.3314 -7.3303 -7.3279 -7.3252 -7.3233 -7.3203 -7.3187 -7.3177 -7.3151 -7.3122 -7.2644 -7.2352 -5.9086 -5.7519 -5.7389 -5.7303 -5.7295 -5.7277 -5.7224 -5.7100 -5.7053 -5.6962 -5.5510 -5.5352 -5.5317 -5.5297 -5.5275 -5.5257 -5.5238 -5.5210 -5.5187 -5.5163 -5.5147 -5.5138 -5.5136 -5.5128 -5.5114 -5.5111 -5.5110 -5.5101 -5.5091 -5.5081 -5.5062 -5.4920 -5.4776 -5.4546 -5.1745 -5.1725 -5.1706 -5.1667 -5.1648 -5.1626 -5.1601 -5.1559 -5.1550 -5.1526 -5.1477 -5.1038 -4.8184 -4.8120 -4.8106 -4.8095 -4.8051 -4.8019 -4.7962 -4.7796 -4.0991 -4.0675 -4.0602 -4.0505 -4.0460 -4.0421 -4.0406 -4.0395 -4.0369 -4.0361 -4.0316 -4.0284 -4.0265 -4.0244 -4.0193 -4.0162 -4.0123 -4.0079 -4.0063 -4.0025 -4.0004 -3.9917 -3.9892 -3.9846 -3.9751 -3.9555 -3.9307 -3.5059 -3.4788 -3.4709 -3.4549 -3.4540 -3.4518 -3.4515 -3.4487 -3.4485 -3.4444 -3.4433 -3.4410 -3.4399 -3.4386 -3.4379 -3.4355 -3.4336 -3.4321 -3.4293 -3.4258 -3.4257 -3.4253 -3.4239 -3.4212 -3.4193 -3.3843 -3.3520 -0.8044 -0.7958 -0.7891 -0.7853 -0.7566 -0.7396 -0.7348 -0.7310 -0.7297 -0.7282 -0.7256 -0.7140 -0.6583 -0.6347 -0.6319 -0.6215 -0.6150 -0.5545 -0.5504 -0.4748 -0.4735 -0.4671 -0.4664 -0.4655 -0.4613 -0.4488 -0.4419 -0.4375 -0.4337 -0.4325 -0.4296 -0.4255 -0.3879 -0.3634 -0.3611 -0.3583 -0.3524 -0.3507 -0.3478 -0.3455 -0.3438 -0.3403 -0.3363 -0.3260 -0.3161 -0.3096 -0.3039 -0.3034 -0.3012 -0.2983 -0.2730 -0.2682 -0.2656 -0.2640 -0.2589 -0.2481 -0.2397 -0.2305 -0.2287 -0.2281 -0.2019 -0.1886 -0.1851 -0.1750 -0.1711 -0.1664 -0.1609 -0.1607 -0.1561 -0.1502 -0.1448 -0.1416 -0.1403 -0.1355 -0.1302 -0.0962 -0.0638 -0.0357 -0.0306 -0.0219 0.0780 0.0818 0.1351 0.1702 0.2168 0.2184 0.2196 0.2248 0.2266 0.2507 0.2596 0.2816 0.2860 0.3117 0.3127 0.3151 0.3219 0.3585 0.3598 0.3642 0.3850 0.3863 0.3937 0.3977 0.4016 0.4395 0.4426 0.4487 0.4500 0.4810 0.4855 0.4874 0.6784 0.6809 0.6832 0.6849 0.6863 0.6868 0.6891 0.7023 0.7312 0.7398 0.7423 0.7519 0.7941 0.8138 0.8219 0.8234 0.8263 0.8278 0.8301 0.8314 0.8324 0.8415 0.8465 0.8484 0.8507 0.8678 0.9079 0.9457 1.0025 1.0082 1.0287 1.0343 1.0562 1.0609 1.0625 1.0660 1.0710 1.0719 1.0751 1.0764 1.0781 1.0807 1.0817 1.0850 1.0882 1.1300 1.1458 1.2233 1.2393 1.2726 1.2818 1.2944 1.2976 1.3000 1.3041 1.3087 1.3226 1.3368 1.3386 1.3461 1.3472 1.3524 1.3599 1.3654 1.3687 1.3750 1.3789 1.3810 1.3818 1.3846 1.3874 1.3878 1.3896 1.3933 1.4025 1.4096 1.4134 1.4328 1.4381 1.4493 1.4521 1.4537 1.4557 1.4562 1.4573 1.4595 1.4608 1.4659 1.4674 1.4689 1.4696 1.4715 1.4782 1.4815 1.4836 1.4865 1.4881 1.4955 1.5127 1.5200 1.5220 1.5242 1.5275 1.5476 1.5558 1.5618 1.5651 1.5676 1.5732 1.5924 1.5983 1.6013 1.6306 1.6482 1.6739 1.6797 1.6960 1.7111 1.7186 1.7192 1.7204 1.7212 1.7240 1.7267 1.7323 1.7395 1.7475 1.7635 1.7687 1.7748 1.7768 1.7773 1.7779 1.7806 1.7844 1.7986 1.8088 1.8107 1.8158 1.8307 1.8476 1.8538 1.8583 1.8614 1.8628 1.8651 1.9562 2.0465 2.0571 2.0868 2.1113 2.1179 2.1304 2.1555 2.2206 2.2642 2.5162 2.8437 3.8964 4.0510 4.0748 4.2006 4.2057 4.2175 4.2310 4.3330 4.3418 4.3492 4.3549 4.3641 4.3793 4.3957 4.4447 4.4753 4.4827 4.4871 4.4933 4.5996 4.6021 4.6138 4.6209 4.6535 4.6559 4.6569 4.8064 5.3018 5.3199 5.3596 5.3732 5.3754 5.3774 5.3935 5.3978 5.4085 5.4093 5.4116 5.4138 5.4153 5.4200 5.4220 5.4234 5.4347 5.4437 5.4492 5.4511 5.4543 5.4652 5.4672 5.4753 5.4892 5.5055 5.5391 6.0530 6.3043 6.3088 6.3101 6.3205 6.3250 6.3331 6.3442 6.3464 6.3628 6.3707 6.4625 6.4815 6.4834 6.4901 6.5115 6.5132 6.5189 6.5212 6.5434 6.6024 6.6180 6.6406 6.6506 6.6681 6.6756 6.6968 6.7002 6.7036 6.7047 6.7061 6.7074 6.7085 6.7114 6.7148 6.7197 6.7278 6.7402 6.7426 6.7465 6.7485 6.7646 6.7933 6.8262 6.8476 6.8623 6.8741 6.9197 6.9301 6.9311 6.9448 6.9501 6.9548 6.9599 6.9635 6.9731 6.9743 6.9764 6.9774 6.9803 6.9888 6.9952 7.0122 7.0341 7.0469 7.0525 7.0624 7.0677 7.0768 7.1074 7.1474 7.1744 7.1906 7.2137 7.2252 7.2300 7.2450 7.2981 7.3030 7.3264 7.3432 7.3891 7.3942 7.4001 7.4041 7.4052 7.4074 7.4088 7.4104 7.4133 7.4214 7.4390 k =-0.5000 0.0000 0.0000 (281722 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0735 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9387 -15.9384 -15.9377 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9157 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1802 -14.1776 -14.1773 -14.1754 -14.1749 -14.1734 -14.1714 -14.1709 -14.1698 -14.1682 -14.1673 -14.1670 -14.1667 -14.1666 -14.1660 -14.1640 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1292 -14.1283 -14.1265 -14.1259 -14.1251 -14.1239 -14.1230 -14.1221 -14.1218 -14.1212 -14.1211 -14.1200 -14.1197 -14.1195 -14.1195 -14.1193 -14.1181 -14.1178 -14.1177 -14.1176 -14.1169 -14.1166 -14.1164 -14.1163 -14.1160 -14.1157 -14.1156 -14.1155 -14.1148 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1131 -14.1120 -14.1120 -14.1112 -14.1111 -14.1111 -14.1109 -14.1106 -14.1102 -14.1095 -14.1093 -14.1091 -14.1090 -14.1088 -14.1082 -14.1076 -14.1067 -14.1063 -14.1063 -14.1061 -14.1050 -14.1048 -14.1048 -14.1033 -14.1029 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0826 -14.0824 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0660 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9923 -13.9697 -9.9980 -9.9938 -9.9650 -9.9558 -9.9545 -9.9508 -9.9501 -9.9476 -9.9406 -9.9319 -9.9264 -9.9241 -9.9213 -9.9211 -9.9196 -9.9144 -9.9066 -9.8926 -9.8280 -9.8174 -9.8060 -9.8050 -9.8033 -9.8013 -9.7974 -9.7903 -9.7707 -9.7144 -9.6871 -9.6806 -9.6758 -9.6735 -9.6690 -9.6587 -9.6510 -9.6464 -9.6440 -9.6431 -9.6387 -9.6374 -9.6363 -9.6339 -9.6209 -9.6207 -9.6179 -9.6170 -9.6154 -9.6113 -9.6078 -9.5983 -9.5805 -9.5784 -9.5745 -9.5653 -9.2226 -9.1081 -9.1064 -9.1042 -9.0803 -9.0130 -9.0102 -9.0099 -9.0086 -9.0075 -9.0064 -8.9998 -8.9772 -8.9659 -8.9559 -8.9409 -8.9389 -8.9330 -8.9322 -8.9307 -8.9125 -8.9084 -8.9078 -8.9047 -8.8895 -8.8869 -8.8773 -8.8728 -8.8704 -8.8693 -8.8670 -8.8640 -8.8626 -8.8618 -8.8577 -8.8295 -8.8069 -8.7913 -8.7906 -8.7902 -8.7869 -8.7869 -8.7859 -8.7811 -8.7791 -8.7769 -8.7759 -8.7240 -8.6907 -8.6893 -8.6860 -8.6853 -8.6806 -8.4353 -8.0084 -7.9838 -7.9777 -7.9693 -7.9658 -7.9616 -7.9602 -7.9572 -7.9539 -7.9523 -7.9517 -7.9484 -7.9445 -7.9443 -7.9412 -7.9389 -7.9283 -7.9158 -7.9048 -7.8965 -7.8881 -7.8868 -7.8859 -7.8832 -7.8804 -7.8581 -7.8323 -7.3876 -7.3693 -7.3650 -7.3560 -7.3521 -7.3514 -7.3451 -7.3446 -7.3428 -7.3411 -7.3395 -7.3395 -7.3349 -7.3343 -7.3325 -7.3297 -7.3289 -7.3285 -7.3270 -7.3241 -7.3209 -7.3187 -7.3162 -7.3151 -7.3133 -7.2645 -7.2352 -5.7569 -5.7436 -5.7367 -5.7360 -5.7307 -5.7280 -5.7244 -5.7116 -5.6995 -5.6615 -5.6578 -5.6566 -5.6344 -5.5507 -5.5346 -5.5235 -5.5189 -5.5166 -5.5151 -5.5143 -5.5136 -5.5121 -5.5119 -5.5116 -5.5113 -5.5103 -5.5098 -5.5077 -5.5066 -5.4780 -5.4549 -5.3178 -5.3126 -5.3117 -5.3103 -5.3054 -5.3023 -5.2969 -5.2906 -5.2676 -5.2623 -5.2598 -5.2214 -4.9235 -4.9166 -4.9149 -4.9126 -4.9096 -4.9074 -4.8958 -4.8912 -4.8419 -4.5052 -4.4999 -4.1000 -4.0695 -4.0682 -4.0605 -4.0501 -4.0495 -4.0460 -4.0377 -4.0291 -4.0277 -4.0195 -4.0188 -4.0169 -4.0164 -4.0155 -4.0129 -4.0105 -4.0064 -4.0046 -4.0030 -3.9990 -3.9975 -3.9945 -3.9899 -3.9877 -3.9573 -3.9317 -3.5062 -3.4787 -3.4719 -3.4604 -3.4549 -3.4534 -3.4472 -3.4464 -3.4449 -3.4444 -3.4432 -3.4418 -3.4401 -3.4389 -3.4372 -3.4348 -3.4332 -3.4320 -3.4295 -3.4271 -3.4266 -3.4251 -3.4243 -3.4213 -3.4195 -3.3837 -3.3524 -1.1615 -1.1226 -1.1146 -1.0537 -1.0487 -1.0460 -1.0395 -1.0170 -1.0127 -0.8512 -0.7972 -0.7668 -0.7024 -0.6785 -0.6766 -0.6723 -0.6253 -0.5933 -0.4504 -0.4447 -0.4421 -0.4394 -0.4276 -0.4197 -0.4160 -0.4065 -0.3899 -0.3751 -0.3683 -0.3682 -0.3635 -0.3616 -0.3595 -0.3593 -0.3573 -0.3557 -0.3518 -0.3507 -0.3487 -0.3392 -0.3350 -0.3281 -0.3225 -0.3146 -0.2920 -0.2794 -0.2770 -0.2729 -0.2680 -0.2458 -0.2374 -0.1892 -0.1862 -0.1840 -0.1821 -0.1809 -0.1746 -0.1739 -0.1684 -0.1652 -0.1644 -0.1606 -0.0673 0.1224 0.1324 0.1341 0.1362 0.1374 0.1378 0.1404 0.1428 0.1446 0.1456 0.1478 0.1525 0.1733 0.1846 0.1907 0.1936 0.1984 0.2082 0.2431 0.2456 0.2495 0.2506 0.2534 0.2548 0.2616 0.2650 0.2699 0.2708 0.2736 0.2740 0.2762 0.2814 0.2850 0.2937 0.3031 0.3203 0.3331 0.3488 0.3510 0.3569 0.3905 0.3940 0.4217 0.4530 0.4611 0.4845 0.5226 0.5246 0.5275 0.5355 0.5695 0.5747 0.6133 0.6147 0.6161 0.6178 0.6219 0.6238 0.6264 0.6443 0.6618 0.6636 0.6674 0.6870 0.7651 0.7701 0.8129 0.8543 0.8642 0.8777 0.8899 0.8938 0.8971 0.9000 0.9052 0.9150 0.9185 0.9197 0.9233 0.9261 0.9273 0.9299 0.9308 0.9318 0.9332 0.9376 0.9382 0.9393 0.9656 0.9946 1.0108 1.0150 1.0177 1.0274 1.0680 1.1510 1.1533 1.2248 1.2445 1.2582 1.2732 1.2778 1.2838 1.2873 1.2939 1.2987 1.3134 1.3336 1.3393 1.3591 1.3600 1.3619 1.3634 1.3744 1.3768 1.3801 1.3816 1.3822 1.3840 1.3872 1.3879 1.3886 1.3913 1.4070 1.4098 1.4151 1.4213 1.4265 1.4295 1.4392 1.4421 1.4437 1.4489 1.4517 1.4544 1.4553 1.4558 1.4579 1.4601 1.4638 1.4655 1.4726 1.4760 1.4801 1.4826 1.4895 1.4952 1.5164 1.5236 1.5261 1.5346 1.5368 1.5374 1.5400 1.5434 1.5450 1.5482 1.5493 1.5550 1.5579 1.5745 1.5807 1.5823 1.5866 1.5921 1.5953 1.5997 1.6002 1.6024 1.6089 1.6219 1.6328 1.6500 1.6804 1.6894 1.7052 1.7227 1.7362 1.7419 1.7558 1.7759 1.8089 1.8217 1.8272 1.8322 1.8428 1.8476 1.8495 1.8531 1.8564 1.8582 1.8702 1.9123 1.9439 1.9507 1.9556 1.9869 1.9890 1.9902 1.9994 2.0068 2.0138 2.0277 2.0456 2.0487 2.0958 2.8610 4.2640 4.2647 4.2674 4.3253 4.5500 4.5590 4.5739 4.6597 4.8569 4.8862 4.8887 4.9054 4.9141 5.0850 5.0861 5.0914 5.0978 5.1073 5.1135 5.1156 5.1230 5.1560 5.1622 5.1689 5.1771 5.1914 5.2096 5.2818 5.2872 5.2923 5.2928 5.2976 5.2996 5.3030 5.3059 5.3106 5.3132 5.3161 5.3209 5.3405 5.3644 5.3704 5.3867 5.4018 5.4121 5.4354 5.4386 5.4439 5.4442 5.4480 5.4488 5.4497 5.4508 5.4542 5.4576 5.4578 5.4609 5.4620 5.4679 5.4705 5.4716 5.4788 5.4846 5.4971 5.4996 5.5040 5.5077 5.5321 5.5420 5.5448 5.5597 5.5717 6.0758 6.0934 6.1520 6.4690 6.4704 6.4821 6.4884 6.6388 6.6469 6.6497 6.6542 6.6588 6.6616 6.6674 6.6733 6.6740 6.6770 6.6845 6.7139 6.8214 6.9397 6.9473 6.9514 6.9576 6.9634 6.9754 6.9794 6.9835 6.9983 7.0023 7.0060 7.0108 7.0135 7.0153 7.0232 7.1176 7.1451 7.1700 7.1730 7.1760 7.1814 7.2168 7.2436 7.2630 7.2685 7.2701 7.2719 7.2737 7.2758 7.2914 7.3005 7.3161 7.3221 7.3276 7.3308 7.3450 7.3554 7.3632 7.3864 7.4066 7.4211 7.4660 7.4725 7.4757 7.4808 7.4836 7.4938 7.4944 7.4972 7.5087 7.5363 7.5626 7.5658 7.5707 k = 0.0000-0.5000 0.0000 (281722 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0773 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9314 -15.9245 -15.9242 -15.9224 -15.9217 -15.9201 -15.9184 -15.9159 -15.9124 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1802 -14.1777 -14.1773 -14.1754 -14.1749 -14.1733 -14.1714 -14.1708 -14.1697 -14.1685 -14.1675 -14.1670 -14.1667 -14.1664 -14.1660 -14.1639 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1287 -14.1285 -14.1272 -14.1261 -14.1247 -14.1238 -14.1237 -14.1221 -14.1220 -14.1214 -14.1205 -14.1197 -14.1195 -14.1195 -14.1193 -14.1188 -14.1181 -14.1178 -14.1176 -14.1175 -14.1169 -14.1166 -14.1165 -14.1164 -14.1160 -14.1157 -14.1156 -14.1155 -14.1155 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1132 -14.1131 -14.1120 -14.1120 -14.1112 -14.1111 -14.1111 -14.1109 -14.1106 -14.1101 -14.1095 -14.1094 -14.1093 -14.1092 -14.1088 -14.1082 -14.1076 -14.1065 -14.1063 -14.1063 -14.1060 -14.1050 -14.1048 -14.1048 -14.1033 -14.1029 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0902 -14.0826 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0660 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9923 -13.9697 -10.0260 -10.0136 -9.9886 -9.9778 -9.9731 -9.9684 -9.9578 -9.9361 -9.9304 -9.8979 -9.8839 -9.8803 -9.8779 -9.8684 -9.8646 -9.8626 -9.8605 -9.8592 -9.8586 -9.8553 -9.8500 -9.8493 -9.8467 -9.8459 -9.8432 -9.8279 -9.8019 -9.6933 -9.6798 -9.6774 -9.6737 -9.6676 -9.6636 -9.6608 -9.6539 -9.6425 -9.6416 -9.6360 -9.6350 -9.6337 -9.6302 -9.6248 -9.6233 -9.6181 -9.6156 -9.6116 -9.6107 -9.6076 -9.6061 -9.5998 -9.5863 -9.5822 -9.5794 -9.5689 -9.2233 -9.1107 -9.1091 -9.1055 -9.0737 -9.0173 -9.0147 -9.0130 -9.0116 -9.0079 -9.0043 -8.9970 -8.9811 -8.9725 -8.9533 -8.9340 -8.9288 -8.9257 -8.9223 -8.9211 -8.9052 -8.9002 -8.8971 -8.8967 -8.8955 -8.8934 -8.8897 -8.8871 -8.8839 -8.8802 -8.8741 -8.8718 -8.8684 -8.8546 -8.8432 -8.8246 -8.7961 -8.7916 -8.7912 -8.7884 -8.7873 -8.7871 -8.7849 -8.7844 -8.7830 -8.7827 -8.7792 -8.7221 -8.6921 -8.6892 -8.6860 -8.6846 -8.6806 -8.4352 -8.0133 -7.9928 -7.9838 -7.9790 -7.9779 -7.9702 -7.9650 -7.9548 -7.9470 -7.9413 -7.9306 -7.9190 -7.9182 -7.9176 -7.9158 -7.9152 -7.9124 -7.9123 -7.9108 -7.9104 -7.9089 -7.9085 -7.9073 -7.9051 -7.9029 -7.8674 -7.8388 -7.3865 -7.3687 -7.3621 -7.3518 -7.3515 -7.3495 -7.3478 -7.3472 -7.3436 -7.3402 -7.3387 -7.3375 -7.3363 -7.3353 -7.3349 -7.3339 -7.3314 -7.3273 -7.3252 -7.3228 -7.3193 -7.3183 -7.3169 -7.3147 -7.3119 -7.2643 -7.2351 -5.7005 -5.6879 -5.6873 -5.6845 -5.6760 -5.6688 -5.6677 -5.6627 -5.6603 -5.6593 -5.6562 -5.6551 -5.6532 -5.6523 -5.6496 -5.6442 -5.6388 -5.6329 -5.6313 -5.6266 -5.6183 -5.6025 -5.4658 -5.4556 -5.4472 -5.4454 -5.4425 -5.4418 -5.4395 -5.4295 -5.4105 -5.3070 -5.3046 -5.3032 -5.3021 -5.3005 -5.2991 -5.2957 -5.2797 -5.2738 -5.2710 -5.2700 -5.2277 -4.9274 -4.9166 -4.9138 -4.9130 -4.9029 -4.9005 -4.8980 -4.8720 -4.8660 -4.5126 -4.5066 -4.0998 -4.0690 -4.0608 -4.0502 -4.0499 -4.0459 -4.0423 -4.0373 -4.0347 -4.0320 -4.0307 -4.0291 -4.0235 -4.0211 -4.0192 -4.0179 -4.0150 -4.0087 -4.0055 -4.0052 -3.9993 -3.9889 -3.9859 -3.9846 -3.9781 -3.9558 -3.9307 -3.5066 -3.4797 -3.4725 -3.4626 -3.4568 -3.4528 -3.4466 -3.4455 -3.4436 -3.4429 -3.4425 -3.4399 -3.4387 -3.4370 -3.4352 -3.4330 -3.4321 -3.4313 -3.4297 -3.4286 -3.4270 -3.4266 -3.4257 -3.4242 -3.4216 -3.3842 -3.3524 -1.1176 -1.1092 -1.1087 -1.1038 -1.0959 -1.0861 -1.0422 -0.9761 -0.9681 -0.7841 -0.7673 -0.7379 -0.6947 -0.6939 -0.6894 -0.6776 -0.5859 -0.5425 -0.4629 -0.4528 -0.4272 -0.4229 -0.4190 -0.4150 -0.4111 -0.3882 -0.3763 -0.3658 -0.3636 -0.3598 -0.3591 -0.3572 -0.3557 -0.3501 -0.3446 -0.3424 -0.3389 -0.3268 -0.3226 -0.3199 -0.3172 -0.3114 -0.3058 -0.3015 -0.2996 -0.2988 -0.2930 -0.2880 -0.2829 -0.2706 -0.2694 -0.2641 -0.2612 -0.2577 -0.2556 -0.2461 -0.2304 -0.2174 -0.2132 -0.2116 -0.2089 -0.2074 -0.1620 0.0841 0.0889 0.1590 0.1621 0.1652 0.1692 0.1966 0.2110 0.2135 0.2191 0.2262 0.2366 0.2467 0.2493 0.2533 0.2549 0.2557 0.2598 0.2605 0.2619 0.2631 0.2652 0.2661 0.2789 0.2812 0.2837 0.2862 0.2903 0.2921 0.2977 0.3004 0.3035 0.3064 0.3083 0.3094 0.3122 0.3141 0.3154 0.3164 0.3191 0.3220 0.3248 0.3306 0.3381 0.3448 0.4582 0.5149 0.5170 0.5193 0.5200 0.5203 0.5231 0.5267 0.5275 0.5347 0.5406 0.5546 0.5699 0.6489 0.6523 0.6539 0.6624 0.7266 0.7332 0.7800 0.7869 0.8000 0.8104 0.8130 0.8192 0.8537 0.8679 0.8773 0.8811 0.9027 0.9081 0.9140 0.9214 0.9360 0.9452 0.9520 0.9558 0.9772 0.9797 0.9879 0.9895 0.9922 0.9933 0.9945 1.0303 1.0307 1.0480 1.0537 1.0591 1.1164 1.1437 1.1738 1.1921 1.2546 1.2700 1.2782 1.2848 1.2929 1.2980 1.3126 1.3140 1.3162 1.3210 1.3291 1.3307 1.3337 1.3339 1.3384 1.3415 1.3438 1.3497 1.3534 1.3570 1.3604 1.3640 1.3719 1.3769 1.3833 1.3884 1.4060 1.4086 1.4160 1.4190 1.4264 1.4298 1.4437 1.4462 1.4535 1.4552 1.4619 1.4659 1.4682 1.4738 1.4761 1.4801 1.4845 1.4876 1.4933 1.5013 1.5038 1.5168 1.5316 1.5415 1.5444 1.5460 1.5482 1.5511 1.5542 1.5595 1.5656 1.5704 1.5742 1.5744 1.5775 1.5785 1.5807 1.5831 1.5839 1.5848 1.5891 1.5931 1.5948 1.6045 1.6165 1.6467 1.6493 1.6512 1.6540 1.6547 1.6684 1.7025 1.7092 1.7178 1.7232 1.7551 1.7724 1.8128 1.8131 1.8212 1.8246 1.8262 1.8308 1.8336 1.8356 1.8383 1.8405 1.8811 1.8937 1.9139 1.9353 1.9486 1.9531 1.9768 1.9892 1.9922 2.0208 2.0433 2.0476 2.0540 2.0568 2.1461 2.8621 4.2259 4.2308 4.2338 4.2631 4.5036 4.5111 4.5226 4.5261 4.7629 4.9276 4.9320 4.9380 4.9470 4.9899 5.1007 5.1064 5.1125 5.1268 5.1328 5.1342 5.1346 5.1381 5.1400 5.1426 5.1543 5.1582 5.1679 5.2120 5.2785 5.2855 5.2976 5.2987 5.3235 5.3308 5.3335 5.3366 5.3418 5.3439 5.3550 5.3607 5.3697 5.3798 5.3923 5.3986 5.4058 5.4064 5.4218 5.4258 5.4305 5.4374 5.4434 5.4479 5.4512 5.4660 5.4680 5.4725 5.4730 5.4737 5.4778 5.4798 5.4833 5.4845 5.4850 5.4901 5.4924 5.5232 5.5331 5.5543 5.5798 5.5809 5.5925 5.7193 6.0348 6.0434 6.4014 6.5393 6.5688 6.5768 6.5817 6.5821 6.5852 6.5974 6.6035 6.6113 6.6543 6.6552 6.6654 6.6671 6.6752 6.6761 6.7228 6.9139 6.9595 6.9707 6.9755 6.9807 6.9831 6.9958 6.9966 7.0014 7.0052 7.0073 7.0146 7.0179 7.0285 7.0887 7.1157 7.1221 7.1269 7.1290 7.1318 7.1347 7.1371 7.1508 7.1543 7.1559 7.1721 7.1798 7.1967 7.2122 7.2360 7.2438 7.2521 7.2603 7.2911 7.2916 7.3043 7.3916 7.4399 7.4873 7.4986 7.5029 7.5169 7.5196 7.5201 7.5214 7.5255 7.5326 7.5347 7.5406 7.5562 7.6486 7.6635 7.6708 7.6794 7.6914 k =-0.5000 0.0000 0.5000 (282100 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9388 -15.9384 -15.9377 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9158 -15.9156 -15.9150 -15.9142 -15.9139 -15.9122 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1776 -14.1766 -14.1760 -14.1750 -14.1742 -14.1738 -14.1735 -14.1721 -14.1706 -14.1696 -14.1689 -14.1686 -14.1671 -14.1668 -14.1659 -14.1643 -14.1635 -14.1621 -14.1614 -14.1587 -14.1586 -14.1568 -14.1562 -14.1547 -14.1496 -14.1472 -14.1292 -14.1283 -14.1265 -14.1259 -14.1251 -14.1239 -14.1230 -14.1221 -14.1218 -14.1212 -14.1211 -14.1200 -14.1197 -14.1196 -14.1195 -14.1193 -14.1181 -14.1178 -14.1177 -14.1176 -14.1169 -14.1166 -14.1164 -14.1163 -14.1160 -14.1157 -14.1156 -14.1155 -14.1148 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1131 -14.1121 -14.1120 -14.1113 -14.1112 -14.1111 -14.1109 -14.1106 -14.1102 -14.1095 -14.1093 -14.1091 -14.1090 -14.1088 -14.1082 -14.1076 -14.1067 -14.1063 -14.1063 -14.1061 -14.1050 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0784 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -9.9915 -9.9820 -9.9780 -9.9751 -9.9502 -9.9456 -9.9416 -9.9401 -9.9387 -9.9383 -9.9367 -9.9291 -9.9250 -9.9178 -9.9149 -9.9139 -9.9080 -9.8882 -9.8280 -9.8174 -9.8058 -9.8049 -9.8037 -9.8011 -9.7974 -9.7903 -9.7707 -9.6940 -9.6895 -9.6765 -9.6700 -9.6688 -9.6650 -9.6622 -9.6592 -9.6568 -9.6564 -9.6540 -9.6506 -9.6476 -9.6380 -9.6336 -9.6306 -9.6281 -9.6270 -9.6227 -9.6126 -9.6072 -9.5957 -9.5932 -9.5898 -9.5784 -9.5387 -9.5307 -9.2386 -9.1693 -9.1355 -9.0428 -9.0393 -9.0355 -9.0277 -9.0089 -9.0075 -9.0052 -8.9933 -8.9724 -8.9595 -8.9563 -8.9553 -8.9547 -8.9544 -8.9535 -8.9496 -8.9193 -8.9147 -8.9006 -8.8981 -8.8931 -8.8902 -8.8857 -8.8776 -8.8766 -8.8728 -8.8704 -8.8691 -8.8669 -8.8640 -8.8626 -8.8611 -8.8309 -8.8072 -8.7929 -8.7916 -8.7886 -8.7870 -8.7835 -8.7826 -8.7824 -8.7794 -8.7789 -8.7782 -8.7241 -8.6907 -8.6893 -8.6860 -8.6853 -8.6806 -8.4353 -8.0084 -7.9837 -7.9778 -7.9689 -7.9661 -7.9619 -7.9610 -7.9586 -7.9535 -7.9503 -7.9497 -7.9472 -7.9457 -7.9442 -7.9418 -7.9407 -7.9275 -7.9162 -7.9048 -7.8964 -7.8885 -7.8867 -7.8852 -7.8836 -7.8805 -7.8580 -7.8324 -7.3876 -7.3693 -7.3650 -7.3560 -7.3521 -7.3514 -7.3453 -7.3443 -7.3427 -7.3411 -7.3396 -7.3395 -7.3349 -7.3343 -7.3325 -7.3296 -7.3288 -7.3287 -7.3269 -7.3242 -7.3209 -7.3187 -7.3162 -7.3151 -7.3134 -7.2645 -7.2352 -5.7936 -5.7784 -5.7530 -5.7411 -5.7367 -5.7246 -5.7181 -5.7144 -5.7138 -5.7113 -5.6987 -5.5508 -5.5346 -5.5235 -5.5187 -5.5164 -5.5148 -5.5139 -5.5136 -5.5124 -5.5116 -5.5115 -5.5113 -5.5106 -5.5091 -5.5081 -5.5066 -5.4780 -5.4554 -5.4214 -5.4206 -5.4162 -5.4143 -5.4123 -5.4110 -5.4059 -5.3853 -5.3530 -5.0671 -5.0636 -5.0617 -5.0613 -5.0559 -5.0525 -5.0462 -5.0378 -5.0187 -5.0177 -5.0072 -4.9760 -4.6644 -4.6629 -4.6561 -4.6462 -4.1001 -4.0704 -4.0688 -4.0569 -4.0526 -4.0512 -4.0433 -4.0379 -4.0296 -4.0282 -4.0195 -4.0189 -4.0166 -4.0163 -4.0156 -4.0130 -4.0107 -4.0066 -4.0048 -4.0028 -3.9990 -3.9975 -3.9945 -3.9900 -3.9877 -3.9573 -3.9318 -3.5059 -3.4788 -3.4709 -3.4551 -3.4539 -3.4515 -3.4510 -3.4492 -3.4475 -3.4463 -3.4433 -3.4408 -3.4399 -3.4382 -3.4377 -3.4354 -3.4331 -3.4323 -3.4304 -3.4261 -3.4253 -3.4249 -3.4238 -3.4214 -3.4191 -3.3843 -3.3520 -0.8723 -0.8366 -0.8294 -0.7997 -0.7900 -0.7894 -0.7422 -0.7057 -0.7036 -0.6930 -0.6876 -0.6772 -0.6744 -0.6721 -0.6713 -0.6700 -0.6694 -0.6682 -0.6673 -0.6656 -0.6652 -0.6598 -0.6583 -0.6495 -0.6336 -0.6191 -0.5543 -0.4468 -0.4429 -0.4382 -0.4322 -0.4283 -0.4245 -0.3809 -0.3664 -0.3637 -0.3588 -0.3578 -0.3554 -0.3534 -0.3521 -0.3479 -0.3469 -0.3440 -0.3282 -0.3218 -0.3182 -0.3128 -0.3098 -0.2612 -0.2485 -0.2474 -0.2453 -0.2405 -0.2396 -0.2334 -0.2315 -0.2306 -0.2276 -0.1964 -0.1680 -0.1662 -0.1621 -0.1586 -0.1551 -0.1469 -0.0838 -0.0821 -0.0794 -0.0537 -0.0341 0.0054 0.1399 0.1444 0.1461 0.1485 0.1495 0.1505 0.1532 0.1562 0.1575 0.1592 0.1623 0.1678 0.1938 0.1959 0.2005 0.2016 0.2093 0.2260 0.2341 0.2359 0.2680 0.3551 0.3838 0.3860 0.3927 0.3975 0.3984 0.3990 0.4060 0.4474 0.4635 0.4666 0.4711 0.4718 0.4742 0.4773 0.4804 0.6048 0.6060 0.6182 0.6358 0.6821 0.6863 0.6871 0.6912 0.6962 0.7205 0.7359 0.7414 0.8067 0.8088 0.8101 0.8122 0.8133 0.8148 0.8153 0.8176 0.8202 0.8214 0.8220 0.8495 0.8641 0.8649 0.8680 0.8970 0.9093 0.9319 0.9351 0.9416 0.9487 0.9492 0.9531 0.9573 0.9578 0.9593 0.9727 0.9948 1.0077 1.0094 1.0217 1.0510 1.0778 1.0858 1.1047 1.1587 1.2139 1.2182 1.2234 1.2343 1.2385 1.2476 1.2498 1.2541 1.2692 1.2765 1.2951 1.3063 1.3124 1.3200 1.3252 1.3361 1.3386 1.3397 1.3466 1.3511 1.3690 1.3710 1.3722 1.3732 1.3768 1.3869 1.3885 1.3973 1.4048 1.4070 1.4091 1.4101 1.4128 1.4130 1.4159 1.4182 1.4230 1.4342 1.4400 1.4488 1.4511 1.4566 1.4595 1.4631 1.4651 1.4682 1.4708 1.4714 1.4745 1.4776 1.4795 1.4801 1.4813 1.4838 1.4887 1.4931 1.5169 1.5292 1.5365 1.5386 1.5434 1.5464 1.5490 1.5528 1.5573 1.5679 1.5723 1.5764 1.5844 1.5886 1.5900 1.5949 1.6011 1.6021 1.6179 1.6359 1.6500 1.6869 1.7039 1.7082 1.7101 1.7148 1.7198 1.7344 1.7477 1.7635 1.7872 1.8192 1.8230 1.8267 1.8297 1.8319 1.8410 1.8437 1.8601 1.8677 1.8738 1.8838 1.8943 1.9180 1.9586 1.9728 1.9757 1.9770 1.9856 2.0044 2.0059 2.0089 2.0486 2.1034 2.2074 2.2259 2.8637 4.0054 4.0174 4.1589 4.1908 4.2945 4.3001 4.3061 4.3089 4.3244 4.4592 4.4604 4.4628 4.4762 4.5569 4.5603 4.5701 4.7438 4.8147 5.0716 5.0999 5.1951 5.1978 5.1997 5.2088 5.2501 5.2702 5.2720 5.3061 5.3414 5.3744 5.3843 5.3959 5.4032 5.4059 5.4065 5.4117 5.4157 5.4186 5.4193 5.4233 5.4256 5.4307 5.4316 5.4357 5.4365 5.4375 5.4388 5.4420 5.4442 5.4463 5.4540 5.4562 5.4692 5.4748 5.4765 5.4787 5.4804 5.4824 5.4839 5.4887 5.5069 5.5191 5.5422 6.1322 6.2529 6.2615 6.2685 6.2693 6.3999 6.4025 6.4132 6.4222 6.4822 6.4858 6.4900 6.5027 6.5062 6.5097 6.5129 6.5170 6.5886 6.5954 6.6430 6.6494 6.6648 6.6919 6.7018 6.7076 6.7085 6.7099 6.7149 6.7198 6.7220 6.7650 6.7861 6.7933 6.8125 6.8145 6.8580 6.8793 6.8863 6.8900 6.8968 6.9021 6.9044 6.9121 6.9185 6.9238 6.9347 6.9437 6.9533 7.0231 7.0536 7.0621 7.0786 7.1114 7.1296 7.1333 7.1403 7.2186 7.2523 7.3105 7.3212 7.3256 7.3289 7.3450 7.3554 7.3587 7.3609 7.3706 7.3708 7.3744 7.3762 7.3777 7.3813 7.3838 7.3870 7.3891 7.4169 7.4869 7.4907 7.4947 7.5030 7.5409 7.5640 7.5656 k =-0.5000 0.5000 0.0000 (282100 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9387 -15.9384 -15.9378 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9157 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1801 -14.1777 -14.1773 -14.1753 -14.1749 -14.1734 -14.1714 -14.1708 -14.1697 -14.1684 -14.1675 -14.1671 -14.1667 -14.1664 -14.1660 -14.1639 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1283 -14.1280 -14.1267 -14.1256 -14.1250 -14.1249 -14.1235 -14.1229 -14.1220 -14.1216 -14.1213 -14.1196 -14.1195 -14.1194 -14.1193 -14.1186 -14.1181 -14.1178 -14.1177 -14.1176 -14.1171 -14.1169 -14.1166 -14.1164 -14.1161 -14.1156 -14.1155 -14.1153 -14.1152 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1135 -14.1131 -14.1121 -14.1120 -14.1112 -14.1112 -14.1111 -14.1109 -14.1106 -14.1098 -14.1095 -14.1094 -14.1093 -14.1091 -14.1088 -14.1082 -14.1076 -14.1063 -14.1063 -14.1061 -14.1060 -14.1051 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0825 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0784 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -9.9938 -9.9810 -9.9792 -9.9666 -9.9609 -9.9470 -9.9447 -9.9430 -9.9422 -9.9397 -9.9310 -9.9307 -9.9245 -9.9177 -9.9122 -9.9083 -9.8996 -9.8892 -9.8281 -9.8175 -9.8072 -9.8045 -9.8015 -9.8007 -9.7988 -9.7902 -9.7706 -9.7066 -9.7024 -9.6838 -9.6800 -9.6708 -9.6594 -9.6568 -9.6518 -9.6475 -9.6441 -9.6431 -9.6395 -9.6380 -9.6367 -9.6350 -9.6331 -9.6306 -9.6281 -9.6215 -9.5967 -9.5927 -9.5916 -9.5898 -9.5869 -9.5831 -9.5817 -9.5692 -9.2225 -9.0898 -9.0863 -9.0827 -9.0811 -9.0806 -9.0796 -9.0770 -9.0174 -8.9680 -8.9602 -8.9573 -8.9481 -8.9351 -8.9307 -8.9274 -8.9189 -8.9143 -8.9122 -8.9084 -8.8998 -8.8992 -8.8955 -8.8935 -8.8920 -8.8887 -8.8859 -8.8833 -8.8814 -8.8762 -8.8724 -8.8705 -8.8690 -8.8668 -8.8652 -8.8643 -8.8633 -8.8615 -8.8607 -8.8408 -8.8349 -8.7899 -8.7293 -8.7179 -8.7167 -8.7158 -8.7139 -8.7138 -8.7107 -8.7097 -8.7097 -8.7075 -8.7047 -8.4354 -8.0081 -7.9832 -7.9753 -7.9660 -7.9639 -7.9632 -7.9583 -7.9578 -7.9556 -7.9545 -7.9540 -7.9514 -7.9483 -7.9456 -7.9387 -7.9359 -7.9279 -7.9155 -7.9048 -7.8966 -7.8888 -7.8868 -7.8843 -7.8830 -7.8813 -7.8581 -7.8323 -7.3873 -7.3692 -7.3640 -7.3528 -7.3524 -7.3513 -7.3500 -7.3462 -7.3446 -7.3394 -7.3392 -7.3379 -7.3347 -7.3336 -7.3334 -7.3314 -7.3302 -7.3278 -7.3254 -7.3232 -7.3203 -7.3187 -7.3177 -7.3151 -7.3122 -7.2644 -7.2352 -5.8066 -5.7905 -5.7525 -5.7401 -5.7323 -5.7297 -5.7289 -5.7199 -5.7021 -5.6960 -5.6903 -5.5508 -5.5346 -5.5236 -5.5189 -5.5165 -5.5150 -5.5144 -5.5135 -5.5125 -5.5119 -5.5116 -5.5113 -5.5100 -5.5098 -5.5078 -5.5064 -5.4782 -5.4554 -5.4227 -5.4191 -5.4158 -5.4127 -5.4105 -5.4067 -5.4060 -5.3900 -5.3547 -5.0719 -5.0617 -5.0599 -5.0596 -5.0552 -5.0517 -5.0487 -5.0432 -5.0190 -5.0124 -5.0051 -4.9756 -4.6606 -4.6582 -4.6494 -4.6436 -4.0991 -4.0675 -4.0597 -4.0487 -4.0476 -4.0456 -4.0396 -4.0378 -4.0354 -4.0345 -4.0330 -4.0318 -4.0262 -4.0231 -4.0183 -4.0155 -4.0143 -4.0080 -4.0054 -4.0025 -4.0004 -3.9917 -3.9892 -3.9846 -3.9751 -3.9555 -3.9306 -3.5062 -3.4787 -3.4717 -3.4599 -3.4569 -3.4522 -3.4471 -3.4466 -3.4453 -3.4438 -3.4427 -3.4423 -3.4406 -3.4391 -3.4370 -3.4347 -3.4330 -3.4317 -3.4297 -3.4272 -3.4265 -3.4251 -3.4243 -3.4215 -3.4194 -3.3837 -3.3524 -1.1237 -1.1163 -1.1024 -1.0976 -1.0958 -1.0857 -1.0241 -1.0151 -0.9470 -0.6884 -0.5110 -0.5078 -0.4962 -0.4858 -0.4793 -0.4489 -0.4468 -0.4446 -0.4424 -0.4402 -0.4375 -0.4360 -0.4045 -0.3848 -0.3786 -0.3700 -0.3644 -0.3623 -0.3561 -0.3474 -0.3360 -0.3320 -0.3307 -0.3254 -0.3246 -0.3226 -0.3184 -0.3165 -0.3140 -0.3121 -0.3120 -0.3101 -0.3090 -0.3083 -0.3063 -0.3055 -0.3040 -0.3010 -0.2964 -0.2905 -0.2876 -0.2767 -0.2599 -0.2547 -0.2537 -0.2515 -0.2420 -0.2347 -0.2314 -0.2259 -0.1886 -0.1851 -0.1790 -0.1756 -0.1612 -0.1573 -0.1555 -0.1551 -0.1512 -0.1448 -0.1418 0.0885 0.1139 0.1181 0.1215 0.1289 0.1912 0.1943 0.2447 0.2557 0.2576 0.2591 0.2617 0.2629 0.2640 0.2653 0.2666 0.2709 0.2732 0.2760 0.2895 0.2930 0.2947 0.2977 0.3001 0.3057 0.3077 0.3106 0.3279 0.3533 0.3614 0.3636 0.3728 0.3779 0.3795 0.4193 0.4534 0.4588 0.4737 0.4903 0.4926 0.4943 0.4952 0.4966 0.5036 0.5098 0.5287 0.5697 0.5703 0.5762 0.5947 0.6696 0.6741 0.6749 0.6889 0.7025 0.7055 0.7078 0.7124 0.7145 0.7167 0.7184 0.7462 0.7817 0.7838 0.7862 0.7914 0.7992 0.8294 0.8332 0.8428 0.8808 0.9143 0.9177 0.9209 0.9319 0.9526 0.9620 1.0669 1.0676 1.0713 1.0719 1.0735 1.0793 1.0862 1.0989 1.1044 1.1112 1.1177 1.2070 1.2395 1.2428 1.2634 1.2700 1.3141 1.3296 1.3477 1.3521 1.3669 1.3710 1.3730 1.3765 1.3804 1.3822 1.3869 1.3910 1.3930 1.3946 1.4010 1.4021 1.4090 1.4171 1.4187 1.4197 1.4230 1.4244 1.4304 1.4313 1.4323 1.4351 1.4390 1.4432 1.4448 1.4461 1.4470 1.4484 1.4504 1.4515 1.4585 1.4604 1.4624 1.4675 1.4707 1.4843 1.4868 1.4890 1.5048 1.5068 1.5087 1.5127 1.5153 1.5163 1.5172 1.5191 1.5223 1.5339 1.5563 1.5598 1.5704 1.5719 1.5775 1.5797 1.5878 1.5982 1.6029 1.6101 1.6155 1.6412 1.6794 1.6862 1.7148 1.7166 1.7190 1.7217 1.7239 1.7264 1.7322 1.7518 1.7537 1.7555 1.7592 1.7655 1.7679 1.7773 1.7876 1.7922 1.7998 1.8008 1.8009 1.8053 1.8092 1.8262 1.8406 1.8433 1.8806 1.8967 1.9169 1.9249 1.9361 1.9506 1.9523 1.9558 2.0337 2.1168 2.1190 2.1345 2.2149 2.3162 2.3497 2.8423 4.1379 4.1480 4.1770 4.1789 4.4155 4.4249 4.4270 4.4371 4.4509 4.4656 4.4761 4.4788 4.4830 4.5834 4.6861 4.6923 4.7375 4.8317 4.8716 4.8788 5.0766 5.0780 5.0788 5.0791 5.0830 5.0851 5.0883 5.1042 5.2391 5.2479 5.2558 5.2569 5.2594 5.2629 5.2682 5.2703 5.3428 5.3621 5.3647 5.3697 5.3868 5.3913 5.4057 5.4090 5.4141 5.4174 5.4185 5.4206 5.4304 5.4328 5.4356 5.4390 5.4415 5.4438 5.4509 5.4603 5.4618 5.4642 5.4679 5.4873 5.5025 5.5282 5.5739 6.0527 6.1870 6.1956 6.2004 6.2086 6.4879 6.5650 6.5841 6.5980 6.6008 6.6022 6.6059 6.6186 6.6224 6.6263 6.6281 6.6287 6.6346 6.6370 6.6408 6.6458 6.6848 6.7293 6.7348 6.7630 6.8154 6.8432 6.8455 6.8496 6.8503 6.8540 6.8787 6.9006 6.9108 6.9445 6.9466 6.9502 6.9544 6.9553 6.9633 6.9665 6.9916 7.0089 7.0099 7.0188 7.0477 7.0688 7.0777 7.0875 7.1043 7.1163 7.1311 7.1333 7.1494 7.1505 7.1581 7.1647 7.1738 7.1835 7.1873 7.2469 7.2525 7.2903 7.3009 7.3093 7.3196 7.3267 7.3394 7.3418 7.3546 7.3571 7.3604 7.3626 7.3659 7.3698 7.3739 7.3785 7.3793 7.3862 7.3907 7.4066 7.4095 7.6076 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (282113 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0774 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9315 -15.9245 -15.9242 -15.9223 -15.9217 -15.9201 -15.9184 -15.9159 -15.9124 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1802 -14.1777 -14.1773 -14.1754 -14.1750 -14.1733 -14.1714 -14.1709 -14.1699 -14.1683 -14.1673 -14.1671 -14.1667 -14.1666 -14.1660 -14.1640 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1299 -14.1286 -14.1270 -14.1250 -14.1248 -14.1241 -14.1236 -14.1219 -14.1217 -14.1208 -14.1207 -14.1200 -14.1196 -14.1195 -14.1193 -14.1192 -14.1181 -14.1178 -14.1176 -14.1173 -14.1169 -14.1167 -14.1166 -14.1164 -14.1161 -14.1157 -14.1156 -14.1155 -14.1150 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1126 -14.1121 -14.1120 -14.1113 -14.1112 -14.1111 -14.1109 -14.1106 -14.1105 -14.1095 -14.1094 -14.1093 -14.1093 -14.1088 -14.1082 -14.1076 -14.1071 -14.1063 -14.1063 -14.1061 -14.1049 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0784 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -10.0367 -9.9955 -9.9886 -9.9820 -9.9762 -9.9572 -9.9497 -9.9471 -9.9410 -9.8985 -9.8883 -9.8792 -9.8720 -9.8680 -9.8666 -9.8640 -9.8622 -9.8564 -9.8552 -9.8538 -9.8527 -9.8514 -9.8471 -9.8460 -9.8435 -9.8281 -9.8020 -9.6833 -9.6784 -9.6776 -9.6741 -9.6730 -9.6669 -9.6624 -9.6549 -9.6399 -9.6369 -9.6330 -9.6306 -9.6287 -9.6247 -9.6216 -9.6204 -9.6197 -9.6191 -9.6156 -9.6133 -9.6083 -9.6069 -9.6045 -9.6030 -9.5925 -9.5696 -9.5628 -9.2235 -9.1325 -9.1145 -9.0341 -9.0321 -9.0290 -9.0280 -9.0273 -9.0244 -9.0215 -8.9964 -8.9761 -8.9632 -8.9610 -8.9602 -8.9560 -8.9540 -8.9530 -8.9466 -8.9438 -8.9368 -8.9330 -8.9276 -8.9214 -8.9165 -8.9118 -8.9011 -8.8400 -8.8345 -8.8297 -8.8281 -8.8255 -8.8241 -8.8236 -8.8229 -8.8203 -8.8196 -8.8189 -8.8033 -8.7971 -8.7781 -8.7772 -8.7754 -8.7753 -8.7728 -8.7701 -8.7680 -8.7662 -8.7607 -8.7560 -8.6813 -8.6564 -8.6517 -8.4350 -8.0150 -7.9963 -7.9876 -7.9800 -7.9693 -7.9666 -7.9601 -7.9578 -7.9501 -7.9421 -7.9310 -7.9189 -7.9184 -7.9176 -7.9157 -7.9153 -7.9133 -7.9119 -7.9104 -7.9101 -7.9089 -7.9086 -7.9076 -7.9047 -7.9030 -7.8674 -7.8388 -7.3867 -7.3691 -7.3625 -7.3538 -7.3530 -7.3508 -7.3440 -7.3437 -7.3419 -7.3406 -7.3400 -7.3395 -7.3389 -7.3355 -7.3330 -7.3302 -7.3287 -7.3285 -7.3269 -7.3242 -7.3187 -7.3184 -7.3164 -7.3147 -7.3136 -7.2644 -7.2351 -5.6979 -5.6779 -5.6712 -5.6645 -5.6615 -5.6597 -5.6585 -5.6579 -5.6548 -5.6534 -5.6527 -5.6501 -5.6464 -5.6443 -5.6414 -5.6390 -5.6263 -5.6078 -5.5596 -5.5588 -5.5563 -5.5555 -5.5544 -5.5542 -5.5498 -5.5097 -5.4657 -5.4556 -5.4460 -5.4455 -5.4440 -5.4425 -5.4385 -5.4292 -5.4102 -5.1765 -5.1657 -5.1649 -5.1627 -5.1609 -5.1576 -5.1567 -5.1556 -5.1543 -5.1529 -5.1463 -5.0996 -4.7782 -4.7694 -4.7663 -4.7578 -4.7515 -4.7347 -4.3566 -4.1008 -4.0724 -4.0685 -4.0605 -4.0516 -4.0476 -4.0442 -4.0354 -4.0305 -4.0280 -4.0233 -4.0216 -4.0196 -4.0184 -4.0157 -4.0089 -4.0041 -4.0030 -4.0010 -4.0006 -3.9990 -3.9986 -3.9957 -3.9927 -3.9903 -3.9574 -3.9318 -3.5066 -3.4798 -3.4725 -3.4626 -3.4555 -3.4539 -3.4464 -3.4451 -3.4445 -3.4436 -3.4418 -3.4401 -3.4388 -3.4366 -3.4339 -3.4335 -3.4325 -3.4320 -3.4295 -3.4287 -3.4270 -3.4264 -3.4257 -3.4242 -3.4216 -3.3842 -3.3524 -1.1488 -1.1416 -1.1086 -1.0630 -1.0576 -1.0301 -1.0262 -1.0220 -1.0171 -0.8758 -0.8095 -0.7871 -0.7488 -0.7293 -0.7231 -0.7144 -0.7070 -0.6954 -0.6778 -0.6620 -0.6256 -0.6218 -0.6189 -0.6065 -0.6026 -0.6008 -0.4783 -0.3955 -0.3749 -0.3727 -0.3716 -0.3648 -0.3587 -0.3545 -0.3516 -0.3352 -0.3349 -0.3319 -0.3297 -0.3273 -0.3252 -0.3203 -0.3128 -0.2736 -0.2717 -0.2691 -0.2580 -0.2538 -0.2360 -0.2286 -0.2174 -0.2118 -0.1952 -0.1700 0.0534 0.0997 0.1022 0.1053 0.1079 0.1093 0.1143 0.1192 0.1214 0.1286 0.1414 0.1523 0.1535 0.1559 0.1561 0.1575 0.1662 0.1688 0.2069 0.2231 0.2241 0.2277 0.2326 0.2342 0.2351 0.2396 0.2454 0.2483 0.2498 0.2562 0.2665 0.2728 0.2772 0.2797 0.2811 0.2830 0.2853 0.2868 0.2962 0.3026 0.3040 0.3056 0.3075 0.3077 0.3091 0.3101 0.3115 0.3120 0.3135 0.3160 0.3194 0.3235 0.3275 0.3385 0.4772 0.5201 0.5240 0.5548 0.5577 0.5591 0.5679 0.6262 0.6315 0.6887 0.6972 0.7010 0.7082 0.7102 0.7308 0.7335 0.7357 0.7376 0.7414 0.7465 0.7643 0.7950 0.7981 0.8400 0.8577 0.8639 0.8702 0.8717 0.8854 0.9035 0.9131 0.9142 0.9221 0.9272 0.9318 0.9415 0.9429 0.9455 0.9472 0.9487 0.9495 0.9527 0.9654 0.9825 0.9850 0.9937 1.0003 1.0057 1.0073 1.0307 1.0432 1.0959 1.1076 1.1384 1.1889 1.2097 1.2572 1.2839 1.2911 1.2946 1.2984 1.3183 1.3295 1.3402 1.3463 1.3522 1.3586 1.3656 1.3701 1.3733 1.3760 1.3765 1.3834 1.3846 1.3904 1.3992 1.4079 1.4458 1.4529 1.4565 1.4577 1.4616 1.4626 1.4661 1.4682 1.4697 1.4724 1.4752 1.4759 1.4768 1.4806 1.4820 1.4827 1.4852 1.4875 1.4924 1.4948 1.4978 1.5038 1.5059 1.5100 1.5136 1.5165 1.5286 1.5309 1.5336 1.5366 1.5373 1.5405 1.5415 1.5427 1.5465 1.5507 1.5634 1.5740 1.5759 1.5776 1.5826 1.5845 1.5860 1.5920 1.5922 1.5990 1.5995 1.6042 1.6064 1.6073 1.6162 1.6198 1.6227 1.6273 1.6442 1.6479 1.6535 1.6589 1.6644 1.6697 1.6832 1.6888 1.6933 1.7048 1.7144 1.7198 1.7291 1.7384 1.7419 1.7503 1.7779 1.8260 1.9112 1.9620 1.9674 1.9690 1.9712 1.9739 1.9773 1.9808 1.9821 1.9829 1.9870 2.1077 2.8594 4.8402 4.9205 4.9334 4.9350 4.9449 4.9589 4.9635 4.9788 4.9943 5.1029 5.1122 5.1260 5.1348 5.1422 5.1485 5.1535 5.1584 5.1668 5.1828 5.1880 5.2105 5.2134 5.2162 5.2252 5.2301 5.2572 5.2744 5.2783 5.2856 5.2894 5.2908 5.2986 5.3082 5.3149 5.3187 5.3201 5.3285 5.3305 5.3394 5.3473 5.3596 5.3690 5.3767 5.3814 5.4077 5.4145 5.4168 5.4216 5.4269 5.4487 5.4524 5.4581 5.4588 5.4618 5.4745 5.4764 5.4779 5.4792 5.4798 5.4817 5.4825 5.4844 5.4851 5.4889 5.4905 5.4920 5.4963 5.5039 5.5066 5.5081 5.5125 5.5187 5.5214 5.5249 5.5746 5.5777 5.5980 5.6198 5.6413 5.6577 5.7829 5.9386 6.2929 6.2945 6.4598 6.4742 6.5786 6.5892 6.8084 6.8251 6.8326 6.8341 6.9546 6.9616 6.9671 6.9724 6.9753 6.9818 6.9868 6.9946 7.0328 7.0761 7.1762 7.1859 7.1936 7.1996 7.2193 7.2228 7.2592 7.2622 7.2636 7.2658 7.2674 7.2710 7.2744 7.2954 7.3378 7.3490 7.3687 7.4088 7.4112 7.4275 7.4320 7.4402 7.4455 7.4492 7.4495 7.4558 7.4575 7.4588 7.4614 7.4667 7.4693 7.4740 7.4774 7.4816 7.4839 7.4896 7.4967 7.5103 7.5170 7.5497 7.5561 7.6102 7.6225 7.6247 k = 0.0000 0.0000-0.5000 (281722 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0774 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9315 -15.9245 -15.9242 -15.9223 -15.9217 -15.9201 -15.9184 -15.9159 -15.9125 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1776 -14.1766 -14.1759 -14.1750 -14.1742 -14.1738 -14.1735 -14.1720 -14.1706 -14.1696 -14.1689 -14.1686 -14.1671 -14.1668 -14.1659 -14.1644 -14.1635 -14.1621 -14.1614 -14.1587 -14.1586 -14.1568 -14.1561 -14.1547 -14.1496 -14.1472 -14.1299 -14.1286 -14.1270 -14.1250 -14.1248 -14.1241 -14.1236 -14.1219 -14.1217 -14.1208 -14.1207 -14.1200 -14.1196 -14.1195 -14.1193 -14.1192 -14.1181 -14.1178 -14.1176 -14.1173 -14.1169 -14.1167 -14.1166 -14.1164 -14.1160 -14.1156 -14.1156 -14.1155 -14.1150 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1126 -14.1120 -14.1120 -14.1112 -14.1111 -14.1111 -14.1109 -14.1106 -14.1105 -14.1095 -14.1094 -14.1093 -14.1092 -14.1088 -14.1082 -14.1076 -14.1071 -14.1063 -14.1063 -14.1061 -14.1049 -14.1048 -14.1048 -14.1033 -14.1029 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0826 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0660 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9923 -13.9697 -10.0252 -10.0171 -9.9819 -9.9753 -9.9680 -9.9678 -9.9623 -9.9431 -9.9338 -9.8966 -9.8824 -9.8812 -9.8767 -9.8683 -9.8644 -9.8632 -9.8618 -9.8596 -9.8574 -9.8565 -9.8513 -9.8495 -9.8490 -9.8454 -9.8397 -9.8309 -9.8010 -9.6707 -9.6684 -9.6634 -9.6631 -9.6606 -9.6604 -9.6588 -9.6581 -9.6555 -9.6546 -9.6525 -9.6505 -9.6496 -9.6452 -9.6446 -9.6355 -9.6257 -9.6172 -9.6132 -9.6112 -9.6046 -9.6011 -9.5893 -9.5830 -9.5757 -9.5677 -9.5207 -9.2460 -9.1728 -9.0746 -9.0672 -9.0637 -9.0470 -9.0215 -9.0146 -8.9799 -8.9752 -8.9744 -8.9707 -8.9653 -8.9646 -8.9630 -8.9613 -8.9602 -8.9557 -8.9535 -8.9413 -8.9327 -8.9303 -8.9296 -8.9256 -8.9238 -8.9223 -8.9073 -8.8403 -8.8345 -8.8297 -8.8281 -8.8255 -8.8241 -8.8236 -8.8229 -8.8203 -8.8196 -8.8189 -8.8035 -8.7974 -8.7799 -8.7769 -8.7756 -8.7729 -8.7711 -8.7691 -8.7672 -8.7644 -8.7638 -8.7594 -8.6813 -8.6564 -8.6517 -8.4350 -8.0151 -7.9958 -7.9880 -7.9803 -7.9700 -7.9659 -7.9586 -7.9572 -7.9517 -7.9421 -7.9310 -7.9197 -7.9188 -7.9183 -7.9147 -7.9134 -7.9130 -7.9116 -7.9110 -7.9109 -7.9091 -7.9082 -7.9063 -7.9053 -7.9039 -7.8673 -7.8389 -7.3867 -7.3691 -7.3625 -7.3538 -7.3530 -7.3508 -7.3441 -7.3436 -7.3417 -7.3406 -7.3400 -7.3395 -7.3390 -7.3355 -7.3331 -7.3300 -7.3288 -7.3286 -7.3268 -7.3242 -7.3187 -7.3184 -7.3163 -7.3147 -7.3136 -7.2644 -7.2351 -5.6969 -5.6778 -5.6771 -5.6765 -5.6722 -5.6701 -5.6634 -5.6614 -5.6582 -5.6568 -5.6546 -5.6516 -5.6491 -5.6482 -5.6467 -5.6465 -5.6444 -5.6437 -5.6418 -5.6402 -5.6216 -5.6052 -5.4657 -5.4556 -5.4460 -5.4455 -5.4441 -5.4425 -5.4385 -5.4295 -5.4105 -5.3095 -5.3082 -5.3062 -5.3047 -5.3039 -5.3032 -5.2993 -5.2784 -5.2739 -5.2688 -5.2632 -5.2266 -4.9233 -4.9157 -4.9133 -4.9089 -4.9036 -4.9028 -4.8984 -4.8784 -4.8683 -4.5183 -4.5131 -4.1009 -4.0733 -4.0682 -4.0587 -4.0531 -4.0504 -4.0390 -4.0367 -4.0314 -4.0285 -4.0233 -4.0211 -4.0197 -4.0186 -4.0159 -4.0089 -4.0041 -4.0030 -4.0010 -4.0005 -3.9992 -3.9982 -3.9959 -3.9928 -3.9903 -3.9574 -3.9318 -3.5060 -3.4791 -3.4711 -3.4557 -3.4554 -3.4526 -3.4517 -3.4486 -3.4464 -3.4462 -3.4422 -3.4392 -3.4385 -3.4366 -3.4353 -3.4338 -3.4336 -3.4321 -3.4311 -3.4278 -3.4267 -3.4260 -3.4256 -3.4214 -3.4187 -3.3845 -3.3520 -0.8877 -0.8167 -0.8160 -0.8129 -0.8025 -0.7948 -0.7760 -0.7673 -0.7509 -0.7066 -0.6980 -0.6936 -0.6897 -0.6836 -0.6829 -0.6806 -0.6759 -0.6733 -0.6683 -0.6667 -0.6659 -0.6656 -0.6636 -0.6620 -0.6610 -0.6592 -0.6557 -0.6540 -0.6516 -0.6460 -0.6440 -0.6118 -0.5921 -0.5714 -0.5628 -0.4664 -0.3416 -0.3252 -0.3230 -0.3220 -0.3173 -0.3147 -0.3131 -0.3064 -0.2933 -0.2830 -0.2753 -0.2732 -0.2672 -0.2606 -0.2599 -0.2500 -0.2396 -0.2383 -0.2327 -0.2273 -0.2221 -0.2070 -0.2017 -0.1997 -0.1959 -0.1877 -0.1449 0.0895 0.1144 0.1178 0.1222 0.1265 0.1286 0.1334 0.1420 0.1450 0.1490 0.1497 0.1533 0.1558 0.1687 0.1774 0.1804 0.1842 0.1921 0.2277 0.2562 0.2609 0.2669 0.2798 0.2864 0.2923 0.2946 0.2990 0.3019 0.3042 0.3083 0.3114 0.3121 0.3148 0.3186 0.3212 0.3337 0.3951 0.4316 0.4704 0.4740 0.5323 0.5676 0.5855 0.5945 0.6002 0.6025 0.6132 0.6172 0.6288 0.6401 0.6527 0.6840 0.6883 0.7148 0.7182 0.7203 0.7248 0.7412 0.7498 0.7577 0.7761 0.7859 0.7962 0.8319 0.8469 0.8556 0.8572 0.8627 0.8703 0.8787 0.8823 0.8832 0.8870 0.8880 0.8912 0.9053 0.9107 0.9199 0.9212 0.9221 0.9260 0.9275 0.9325 0.9357 0.9429 0.9545 0.9902 1.0108 1.0204 1.0210 1.0245 1.0335 1.0413 1.0424 1.0448 1.0497 1.0599 1.0760 1.1214 1.2302 1.2716 1.2853 1.2909 1.2996 1.3131 1.3176 1.3179 1.3247 1.3419 1.3573 1.3622 1.3640 1.3661 1.3672 1.3689 1.3709 1.3739 1.3804 1.3898 1.3978 1.4193 1.4218 1.4230 1.4366 1.4386 1.4449 1.4482 1.4515 1.4527 1.4541 1.4550 1.4555 1.4573 1.4621 1.4649 1.4671 1.4709 1.4804 1.4828 1.4866 1.4880 1.4905 1.4949 1.4960 1.4967 1.5066 1.5103 1.5116 1.5187 1.5231 1.5258 1.5273 1.5294 1.5312 1.5354 1.5363 1.5436 1.5489 1.5532 1.5574 1.5579 1.5605 1.5709 1.5839 1.6012 1.6052 1.6130 1.6169 1.6172 1.6211 1.6268 1.6455 1.6497 1.6562 1.6608 1.6615 1.6649 1.6669 1.6835 1.6840 1.6901 1.6952 1.7065 1.7232 1.7335 1.7522 1.7626 1.7687 1.7731 1.7780 1.7866 1.7961 1.8068 1.8471 1.9175 1.9626 1.9677 1.9691 1.9716 1.9742 1.9775 1.9819 1.9825 1.9872 1.9889 2.1201 2.8607 4.1063 4.1109 4.1135 4.1313 4.3830 4.3887 4.4024 4.4135 4.6341 4.8447 5.0158 5.0202 5.0452 5.1115 5.1698 5.1955 5.2022 5.2171 5.2229 5.2316 5.2509 5.2534 5.2583 5.2598 5.2652 5.2706 5.2976 5.3387 5.3507 5.3668 5.3787 5.3813 5.3861 5.3924 5.3944 5.3971 5.4010 5.4016 5.4029 5.4048 5.4057 5.4150 5.4270 5.4361 5.4402 5.4466 5.4493 5.4524 5.4543 5.4624 5.4641 5.4746 5.4760 5.4782 5.4788 5.4814 5.4834 5.4855 5.4868 5.4880 5.4972 5.5147 5.5274 5.5452 5.5458 5.5501 5.5534 5.5575 5.5837 5.5967 5.6246 5.7621 6.1316 6.1381 6.4299 6.4311 6.4335 6.4388 6.4446 6.4473 6.4500 6.4538 6.4572 6.4603 6.4654 6.4766 6.5529 6.5590 6.5763 6.5803 6.7093 6.7120 6.7328 6.7347 6.7355 6.7398 6.7441 6.7484 6.8628 6.8991 6.9003 6.9963 7.0106 7.0435 7.1061 7.1096 7.1120 7.1135 7.1179 7.1243 7.1300 7.1351 7.1626 7.1761 7.2167 7.2247 7.2666 7.2677 7.2732 7.3033 7.3052 7.3122 7.3221 7.3421 7.3530 7.4066 7.4301 7.4407 7.4585 7.4765 7.4814 7.4861 7.4907 7.4912 7.4952 7.5023 7.5039 7.5075 7.5100 7.5196 7.5217 7.5228 7.5271 7.5416 7.5577 7.5725 k = 0.0000-0.5000-0.5000 (282100 PWs) bands (ev): -18.1501 -18.1228 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0774 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9314 -15.9245 -15.9242 -15.9224 -15.9217 -15.9201 -15.9184 -15.9159 -15.9125 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1775 -14.1765 -14.1759 -14.1753 -14.1742 -14.1738 -14.1735 -14.1720 -14.1706 -14.1696 -14.1688 -14.1686 -14.1671 -14.1668 -14.1659 -14.1644 -14.1635 -14.1621 -14.1613 -14.1588 -14.1585 -14.1568 -14.1561 -14.1547 -14.1496 -14.1472 -14.1287 -14.1285 -14.1273 -14.1261 -14.1247 -14.1238 -14.1237 -14.1221 -14.1220 -14.1215 -14.1205 -14.1197 -14.1196 -14.1195 -14.1193 -14.1188 -14.1181 -14.1178 -14.1176 -14.1175 -14.1169 -14.1166 -14.1165 -14.1164 -14.1160 -14.1157 -14.1156 -14.1155 -14.1155 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1132 -14.1131 -14.1121 -14.1120 -14.1112 -14.1112 -14.1111 -14.1109 -14.1106 -14.1101 -14.1095 -14.1094 -14.1093 -14.1092 -14.1088 -14.1082 -14.1076 -14.1065 -14.1063 -14.1063 -14.1060 -14.1050 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0902 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -10.0173 -10.0060 -10.0015 -9.9969 -9.9698 -9.9571 -9.9531 -9.9456 -9.9253 -9.8963 -9.8809 -9.8793 -9.8741 -9.8733 -9.8700 -9.8622 -9.8594 -9.8589 -9.8577 -9.8548 -9.8537 -9.8525 -9.8452 -9.8446 -9.8397 -9.8307 -9.8009 -9.6784 -9.6744 -9.6676 -9.6654 -9.6618 -9.6610 -9.6583 -9.6568 -9.6544 -9.6516 -9.6501 -9.6473 -9.6466 -9.6427 -9.6375 -9.6334 -9.6308 -9.6243 -9.6174 -9.6152 -9.6065 -9.5938 -9.5878 -9.5830 -9.5757 -9.5454 -9.5368 -9.2383 -9.1713 -9.1305 -9.0498 -9.0461 -9.0377 -9.0285 -9.0152 -9.0114 -9.0083 -8.9870 -8.9603 -8.9565 -8.9551 -8.9536 -8.9497 -8.9487 -8.9466 -8.9412 -8.9192 -8.9013 -8.8995 -8.8977 -8.8977 -8.8959 -8.8952 -8.8916 -8.8896 -8.8818 -8.8796 -8.8669 -8.8620 -8.8598 -8.8536 -8.8483 -8.8361 -8.7961 -8.7916 -8.7912 -8.7883 -8.7873 -8.7872 -8.7850 -8.7844 -8.7832 -8.7829 -8.7793 -8.7222 -8.6922 -8.6891 -8.6859 -8.6847 -8.6807 -8.4352 -8.0134 -7.9924 -7.9851 -7.9783 -7.9760 -7.9716 -7.9656 -7.9533 -7.9477 -7.9415 -7.9307 -7.9200 -7.9184 -7.9181 -7.9146 -7.9135 -7.9128 -7.9119 -7.9113 -7.9109 -7.9088 -7.9082 -7.9064 -7.9055 -7.9039 -7.8673 -7.8389 -7.3865 -7.3687 -7.3621 -7.3518 -7.3516 -7.3494 -7.3478 -7.3472 -7.3436 -7.3402 -7.3386 -7.3376 -7.3363 -7.3353 -7.3350 -7.3338 -7.3314 -7.3274 -7.3250 -7.3229 -7.3193 -7.3183 -7.3169 -7.3147 -7.3120 -7.2643 -7.2351 -5.7940 -5.7821 -5.6962 -5.6767 -5.6681 -5.6617 -5.6590 -5.6578 -5.6566 -5.6558 -5.6541 -5.6528 -5.6512 -5.6475 -5.6470 -5.6413 -5.6385 -5.6350 -5.6210 -5.6046 -5.4658 -5.4557 -5.4472 -5.4455 -5.4426 -5.4418 -5.4396 -5.4301 -5.4217 -5.4198 -5.4189 -5.4169 -5.4140 -5.4126 -5.4102 -5.4071 -5.3836 -5.3659 -5.0559 -5.0529 -5.0514 -5.0510 -5.0487 -5.0481 -5.0441 -5.0257 -5.0238 -5.0217 -5.0138 -4.9867 -4.6719 -4.6645 -4.6619 -4.6586 -4.0998 -4.0690 -4.0613 -4.0513 -4.0481 -4.0444 -4.0435 -4.0383 -4.0365 -4.0337 -4.0273 -4.0252 -4.0251 -4.0227 -4.0204 -4.0185 -4.0134 -4.0091 -4.0059 -4.0052 -3.9993 -3.9889 -3.9860 -3.9845 -3.9781 -3.9558 -3.9308 -3.5060 -3.4791 -3.4711 -3.4555 -3.4552 -3.4532 -3.4520 -3.4482 -3.4479 -3.4434 -3.4429 -3.4395 -3.4387 -3.4367 -3.4355 -3.4347 -3.4332 -3.4313 -3.4307 -3.4278 -3.4267 -3.4265 -3.4257 -3.4212 -3.4188 -3.3845 -3.3520 -0.8091 -0.7808 -0.7737 -0.7710 -0.7700 -0.7678 -0.7653 -0.7615 -0.7557 -0.7391 -0.7371 -0.7351 -0.7108 -0.7085 -0.7030 -0.6964 -0.6889 -0.6720 -0.6520 -0.6403 -0.6365 -0.6318 -0.5837 -0.5806 -0.5790 -0.5709 -0.5179 -0.4031 -0.4012 -0.3973 -0.3950 -0.3928 -0.3897 -0.3891 -0.3866 -0.3838 -0.3788 -0.3765 -0.3729 -0.3708 -0.3678 -0.3654 -0.3356 -0.3181 -0.2985 -0.2923 -0.2902 -0.2853 -0.2684 -0.2628 -0.2571 -0.2548 -0.2468 -0.2418 -0.2317 -0.2284 -0.2250 -0.2234 -0.2210 -0.2184 -0.2161 -0.2147 -0.2103 -0.2077 -0.2011 -0.1932 -0.1904 -0.1739 -0.1714 -0.1668 -0.1632 -0.1170 0.0606 0.1134 0.1198 0.1905 0.1937 0.2226 0.2561 0.2590 0.2595 0.2650 0.2750 0.2769 0.2773 0.2796 0.2805 0.2842 0.2858 0.2877 0.2900 0.2956 0.2964 0.2979 0.2988 0.2996 0.3043 0.3055 0.3067 0.3247 0.3269 0.3477 0.3506 0.3575 0.3600 0.4302 0.5569 0.5618 0.6320 0.6418 0.6461 0.6553 0.6734 0.6784 0.6793 0.6852 0.6896 0.6965 0.7112 0.7129 0.7152 0.7166 0.7173 0.7189 0.7214 0.7453 0.7749 0.8070 0.8097 0.8107 0.8239 0.8667 0.8675 0.8728 0.8819 0.8886 0.9059 0.9381 0.9421 0.9476 0.9575 0.9799 0.9894 0.9923 0.9956 0.9968 0.9970 0.9983 1.0009 1.0092 1.0128 1.0196 1.0492 1.0660 1.1009 1.1165 1.1401 1.1761 1.1943 1.2012 1.2057 1.2096 1.2136 1.2224 1.2278 1.2322 1.2581 1.2851 1.2879 1.2966 1.3006 1.3133 1.3322 1.3354 1.3381 1.3412 1.3453 1.3459 1.3484 1.3488 1.3544 1.3594 1.3615 1.3946 1.4082 1.4105 1.4121 1.4172 1.4250 1.4311 1.4400 1.4447 1.4543 1.4568 1.4613 1.4643 1.4663 1.4710 1.4749 1.4783 1.4791 1.4800 1.4824 1.4841 1.4867 1.4878 1.4910 1.5008 1.5150 1.5175 1.5202 1.5226 1.5230 1.5266 1.5313 1.5422 1.5463 1.5595 1.5641 1.5713 1.5764 1.5785 1.5910 1.5984 1.6055 1.6084 1.6085 1.6144 1.6181 1.6211 1.6292 1.6442 1.6479 1.6499 1.6513 1.6548 1.6560 1.6594 1.6737 1.7070 1.7103 1.7473 1.7656 1.7773 1.8173 1.8193 1.8207 1.8240 1.8257 1.8295 1.8350 1.8471 1.8491 1.8556 1.8576 1.8843 1.9317 1.9359 1.9447 1.9519 1.9826 2.0134 2.0192 2.0339 2.0342 2.0414 2.1129 2.1881 2.2241 2.8637 4.0002 4.0131 4.1494 4.1730 4.2905 4.3067 4.3123 4.3149 4.3309 4.4149 4.4198 4.4237 4.4355 4.4542 4.5576 4.5608 4.6846 4.6934 4.9595 5.0253 5.1228 5.2609 5.2705 5.2750 5.2787 5.2806 5.2831 5.2956 5.3175 5.3418 5.3538 5.3718 5.3850 5.3902 5.3997 5.4011 5.4040 5.4099 5.4145 5.4150 5.4189 5.4347 5.4392 5.4454 5.4607 5.4642 5.4672 5.4717 5.4788 5.4818 5.4827 5.4833 5.4876 5.4915 5.5057 5.5105 5.5130 5.5156 5.5179 5.5230 5.5276 5.5527 5.6991 6.2003 6.2032 6.2119 6.2230 6.4035 6.4067 6.4152 6.4229 6.4713 6.4847 6.4866 6.4994 6.5102 6.5149 6.5176 6.5272 6.5461 6.5568 6.5953 6.6550 6.6579 6.6699 6.6763 6.6819 6.6851 6.6919 6.6977 6.7002 6.7039 6.7051 6.7089 6.7438 6.7794 6.7852 6.8051 6.8075 6.8494 6.8626 6.8772 6.8828 6.9826 7.0083 7.0276 7.0328 7.0389 7.0462 7.0520 7.0578 7.0742 7.0794 7.0827 7.0913 7.0950 7.1024 7.1225 7.1285 7.1341 7.1581 7.1589 7.1782 7.2373 7.2449 7.2518 7.2529 7.2700 7.2735 7.2810 7.2903 7.3684 7.3745 7.3922 7.5183 7.5197 7.5328 7.5572 7.5821 7.5838 7.5951 7.6005 7.6044 7.6073 7.6102 7.6211 k =-0.5000-0.5000-0.5000 (282040 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9387 -15.9384 -15.9378 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9157 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1775 -14.1764 -14.1759 -14.1753 -14.1742 -14.1738 -14.1734 -14.1720 -14.1707 -14.1696 -14.1688 -14.1686 -14.1671 -14.1668 -14.1659 -14.1643 -14.1635 -14.1621 -14.1613 -14.1588 -14.1585 -14.1568 -14.1562 -14.1547 -14.1496 -14.1472 -14.1283 -14.1280 -14.1267 -14.1256 -14.1250 -14.1249 -14.1235 -14.1229 -14.1220 -14.1215 -14.1213 -14.1196 -14.1195 -14.1194 -14.1193 -14.1186 -14.1181 -14.1178 -14.1177 -14.1176 -14.1171 -14.1169 -14.1166 -14.1164 -14.1160 -14.1156 -14.1155 -14.1153 -14.1152 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1135 -14.1131 -14.1121 -14.1120 -14.1112 -14.1112 -14.1111 -14.1109 -14.1106 -14.1098 -14.1095 -14.1094 -14.1093 -14.1091 -14.1088 -14.1082 -14.1076 -14.1063 -14.1063 -14.1061 -14.1060 -14.1051 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -9.9890 -9.9712 -9.9703 -9.9686 -9.9666 -9.9641 -9.9556 -9.9500 -9.9386 -9.9327 -9.9318 -9.9260 -9.9216 -9.9171 -9.9126 -9.9073 -9.9034 -9.8852 -9.8281 -9.8175 -9.8071 -9.8046 -9.8017 -9.8005 -9.7987 -9.7903 -9.7705 -9.6891 -9.6855 -9.6846 -9.6798 -9.6702 -9.6672 -9.6663 -9.6639 -9.6618 -9.6567 -9.6433 -9.6408 -9.6390 -9.6376 -9.6354 -9.6323 -9.6311 -9.6291 -9.6162 -9.6151 -9.6130 -9.6100 -9.6021 -9.5603 -9.5570 -9.5506 -9.5425 -9.2345 -9.1405 -9.1351 -9.1313 -9.0831 -9.0071 -8.9994 -8.9973 -8.9954 -8.9948 -8.9940 -8.9921 -8.9677 -8.9575 -8.9418 -8.9294 -8.9196 -8.9060 -8.9002 -8.8983 -8.8977 -8.8949 -8.8941 -8.8894 -8.8886 -8.8858 -8.8838 -8.8817 -8.8795 -8.8771 -8.8727 -8.8712 -8.8690 -8.8672 -8.8643 -8.8630 -8.8613 -8.8576 -8.8565 -8.8513 -8.8493 -8.7904 -8.7293 -8.7179 -8.7167 -8.7158 -8.7139 -8.7138 -8.7107 -8.7097 -8.7097 -8.7075 -8.7047 -8.4354 -8.0081 -7.9831 -7.9755 -7.9673 -7.9628 -7.9610 -7.9589 -7.9585 -7.9573 -7.9546 -7.9542 -7.9505 -7.9477 -7.9434 -7.9405 -7.9368 -7.9269 -7.9161 -7.9049 -7.8965 -7.8890 -7.8865 -7.8842 -7.8833 -7.8814 -7.8581 -7.8324 -7.3873 -7.3692 -7.3640 -7.3529 -7.3522 -7.3513 -7.3500 -7.3462 -7.3446 -7.3393 -7.3392 -7.3380 -7.3347 -7.3336 -7.3334 -7.3314 -7.3303 -7.3279 -7.3252 -7.3234 -7.3203 -7.3187 -7.3177 -7.3151 -7.3122 -7.2644 -7.2352 -5.9086 -5.7519 -5.7389 -5.7303 -5.7295 -5.7277 -5.7224 -5.7100 -5.7053 -5.6962 -5.5510 -5.5352 -5.5317 -5.5297 -5.5275 -5.5257 -5.5238 -5.5210 -5.5187 -5.5163 -5.5147 -5.5138 -5.5136 -5.5128 -5.5114 -5.5111 -5.5110 -5.5101 -5.5091 -5.5081 -5.5062 -5.4920 -5.4776 -5.4546 -5.1745 -5.1725 -5.1706 -5.1667 -5.1648 -5.1626 -5.1601 -5.1559 -5.1550 -5.1526 -5.1477 -5.1038 -4.8184 -4.8120 -4.8106 -4.8095 -4.8051 -4.8019 -4.7962 -4.7796 -4.0991 -4.0675 -4.0602 -4.0505 -4.0460 -4.0421 -4.0406 -4.0395 -4.0369 -4.0361 -4.0315 -4.0284 -4.0265 -4.0244 -4.0193 -4.0162 -4.0123 -4.0079 -4.0063 -4.0025 -4.0004 -3.9917 -3.9892 -3.9846 -3.9751 -3.9555 -3.9307 -3.5059 -3.4788 -3.4709 -3.4549 -3.4540 -3.4518 -3.4515 -3.4487 -3.4485 -3.4444 -3.4433 -3.4410 -3.4399 -3.4386 -3.4379 -3.4355 -3.4336 -3.4321 -3.4293 -3.4258 -3.4258 -3.4253 -3.4239 -3.4212 -3.4193 -3.3843 -3.3520 -0.8044 -0.7958 -0.7891 -0.7853 -0.7566 -0.7396 -0.7348 -0.7310 -0.7297 -0.7282 -0.7256 -0.7140 -0.6583 -0.6347 -0.6319 -0.6215 -0.6150 -0.5545 -0.5504 -0.4748 -0.4735 -0.4671 -0.4664 -0.4655 -0.4613 -0.4488 -0.4419 -0.4375 -0.4337 -0.4325 -0.4296 -0.4255 -0.3879 -0.3634 -0.3611 -0.3583 -0.3524 -0.3507 -0.3478 -0.3455 -0.3438 -0.3403 -0.3363 -0.3260 -0.3161 -0.3096 -0.3039 -0.3034 -0.3012 -0.2983 -0.2730 -0.2682 -0.2656 -0.2640 -0.2589 -0.2481 -0.2397 -0.2305 -0.2287 -0.2281 -0.2019 -0.1886 -0.1851 -0.1750 -0.1711 -0.1665 -0.1609 -0.1607 -0.1561 -0.1502 -0.1448 -0.1416 -0.1403 -0.1355 -0.1302 -0.0962 -0.0638 -0.0357 -0.0306 -0.0219 0.0780 0.0818 0.1351 0.1702 0.2168 0.2184 0.2196 0.2248 0.2266 0.2507 0.2596 0.2816 0.2860 0.3117 0.3127 0.3151 0.3219 0.3585 0.3598 0.3642 0.3850 0.3863 0.3937 0.3977 0.4016 0.4395 0.4426 0.4487 0.4500 0.4810 0.4855 0.4874 0.6784 0.6809 0.6832 0.6849 0.6863 0.6868 0.6891 0.7023 0.7312 0.7398 0.7423 0.7519 0.7941 0.8138 0.8219 0.8234 0.8263 0.8278 0.8301 0.8314 0.8324 0.8415 0.8465 0.8484 0.8507 0.8678 0.9079 0.9457 1.0025 1.0082 1.0287 1.0343 1.0562 1.0609 1.0625 1.0660 1.0710 1.0719 1.0751 1.0764 1.0781 1.0807 1.0817 1.0850 1.0882 1.1300 1.1458 1.2233 1.2393 1.2726 1.2818 1.2944 1.2976 1.3000 1.3041 1.3087 1.3226 1.3368 1.3386 1.3461 1.3472 1.3524 1.3599 1.3654 1.3687 1.3750 1.3789 1.3810 1.3818 1.3846 1.3874 1.3878 1.3896 1.3933 1.4025 1.4095 1.4134 1.4328 1.4381 1.4493 1.4521 1.4537 1.4557 1.4562 1.4573 1.4595 1.4608 1.4659 1.4674 1.4689 1.4696 1.4715 1.4782 1.4815 1.4836 1.4865 1.4881 1.4955 1.5127 1.5200 1.5220 1.5242 1.5275 1.5476 1.5558 1.5618 1.5651 1.5676 1.5732 1.5924 1.5983 1.6013 1.6306 1.6482 1.6739 1.6797 1.6960 1.7111 1.7186 1.7192 1.7204 1.7212 1.7240 1.7267 1.7323 1.7395 1.7475 1.7635 1.7687 1.7748 1.7768 1.7773 1.7779 1.7806 1.7844 1.7986 1.8088 1.8107 1.8158 1.8307 1.8476 1.8538 1.8583 1.8614 1.8628 1.8651 1.9562 2.0465 2.0571 2.0868 2.1113 2.1179 2.1304 2.1555 2.2206 2.2642 2.5162 2.8437 3.8964 4.0510 4.0748 4.2006 4.2057 4.2175 4.2310 4.3330 4.3418 4.3492 4.3549 4.3641 4.3793 4.3957 4.4447 4.4753 4.4827 4.4871 4.4933 4.5996 4.6021 4.6138 4.6209 4.6535 4.6559 4.6569 4.8064 5.3018 5.3199 5.3596 5.3732 5.3754 5.3774 5.3935 5.3978 5.4085 5.4093 5.4116 5.4138 5.4153 5.4200 5.4220 5.4234 5.4347 5.4437 5.4492 5.4511 5.4543 5.4652 5.4672 5.4753 5.4892 5.5056 5.5391 6.0530 6.3043 6.3088 6.3101 6.3205 6.3250 6.3331 6.3442 6.3464 6.3628 6.3707 6.4625 6.4815 6.4834 6.4901 6.5115 6.5132 6.5189 6.5213 6.5434 6.6024 6.6180 6.6406 6.6506 6.6681 6.6756 6.6968 6.7002 6.7036 6.7047 6.7061 6.7074 6.7085 6.7114 6.7148 6.7197 6.7278 6.7402 6.7426 6.7465 6.7485 6.7647 6.7933 6.8262 6.8476 6.8623 6.8741 6.9197 6.9301 6.9311 6.9448 6.9501 6.9548 6.9599 6.9635 6.9731 6.9743 6.9763 6.9774 6.9803 6.9888 6.9952 7.0123 7.0341 7.0470 7.0526 7.0624 7.0677 7.0768 7.1074 7.1475 7.1744 7.1906 7.2139 7.2254 7.2300 7.2456 7.2981 7.3030 7.3264 7.3432 7.3895 7.3944 7.4003 7.4048 7.4060 7.4074 7.4104 7.4131 7.4208 7.4423 7.4569 k =-0.5000 0.0000 0.0000 (281722 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9388 -15.9384 -15.9377 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9157 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1802 -14.1776 -14.1773 -14.1754 -14.1749 -14.1734 -14.1714 -14.1709 -14.1698 -14.1682 -14.1673 -14.1670 -14.1667 -14.1666 -14.1660 -14.1640 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1292 -14.1283 -14.1265 -14.1259 -14.1251 -14.1239 -14.1230 -14.1221 -14.1218 -14.1212 -14.1211 -14.1200 -14.1197 -14.1195 -14.1195 -14.1193 -14.1181 -14.1178 -14.1177 -14.1176 -14.1169 -14.1166 -14.1164 -14.1163 -14.1160 -14.1157 -14.1156 -14.1155 -14.1148 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1131 -14.1120 -14.1120 -14.1112 -14.1111 -14.1111 -14.1109 -14.1106 -14.1102 -14.1095 -14.1093 -14.1091 -14.1090 -14.1088 -14.1082 -14.1076 -14.1067 -14.1063 -14.1063 -14.1061 -14.1050 -14.1048 -14.1048 -14.1033 -14.1029 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0826 -14.0824 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0660 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9923 -13.9697 -9.9980 -9.9938 -9.9650 -9.9559 -9.9545 -9.9508 -9.9501 -9.9476 -9.9406 -9.9319 -9.9264 -9.9241 -9.9213 -9.9211 -9.9196 -9.9144 -9.9066 -9.8926 -9.8280 -9.8174 -9.8060 -9.8050 -9.8033 -9.8013 -9.7974 -9.7903 -9.7707 -9.7144 -9.6871 -9.6806 -9.6758 -9.6735 -9.6690 -9.6587 -9.6510 -9.6464 -9.6440 -9.6431 -9.6387 -9.6374 -9.6363 -9.6339 -9.6209 -9.6207 -9.6179 -9.6170 -9.6154 -9.6113 -9.6078 -9.5983 -9.5805 -9.5784 -9.5745 -9.5653 -9.2226 -9.1081 -9.1064 -9.1042 -9.0803 -9.0130 -9.0102 -9.0099 -9.0086 -9.0075 -9.0064 -8.9998 -8.9772 -8.9659 -8.9559 -8.9409 -8.9389 -8.9330 -8.9322 -8.9307 -8.9125 -8.9084 -8.9078 -8.9047 -8.8895 -8.8869 -8.8773 -8.8728 -8.8704 -8.8693 -8.8670 -8.8640 -8.8626 -8.8618 -8.8577 -8.8295 -8.8069 -8.7913 -8.7906 -8.7902 -8.7869 -8.7869 -8.7859 -8.7811 -8.7791 -8.7769 -8.7759 -8.7240 -8.6907 -8.6893 -8.6860 -8.6853 -8.6806 -8.4353 -8.0084 -7.9838 -7.9777 -7.9693 -7.9658 -7.9616 -7.9602 -7.9572 -7.9539 -7.9523 -7.9517 -7.9484 -7.9445 -7.9443 -7.9412 -7.9389 -7.9283 -7.9158 -7.9048 -7.8965 -7.8881 -7.8868 -7.8859 -7.8832 -7.8804 -7.8581 -7.8323 -7.3876 -7.3693 -7.3650 -7.3560 -7.3521 -7.3514 -7.3451 -7.3446 -7.3428 -7.3411 -7.3395 -7.3395 -7.3349 -7.3343 -7.3325 -7.3297 -7.3289 -7.3285 -7.3270 -7.3241 -7.3209 -7.3187 -7.3162 -7.3151 -7.3133 -7.2645 -7.2352 -5.7569 -5.7436 -5.7367 -5.7360 -5.7307 -5.7280 -5.7244 -5.7116 -5.6995 -5.6615 -5.6578 -5.6566 -5.6344 -5.5507 -5.5346 -5.5235 -5.5189 -5.5166 -5.5151 -5.5143 -5.5136 -5.5121 -5.5119 -5.5116 -5.5113 -5.5103 -5.5098 -5.5077 -5.5066 -5.4780 -5.4549 -5.3178 -5.3126 -5.3117 -5.3103 -5.3054 -5.3023 -5.2969 -5.2906 -5.2676 -5.2623 -5.2598 -5.2214 -4.9235 -4.9166 -4.9149 -4.9126 -4.9096 -4.9074 -4.8958 -4.8912 -4.8419 -4.5052 -4.4999 -4.1000 -4.0695 -4.0682 -4.0605 -4.0501 -4.0495 -4.0460 -4.0377 -4.0291 -4.0277 -4.0195 -4.0188 -4.0169 -4.0164 -4.0155 -4.0129 -4.0105 -4.0064 -4.0046 -4.0030 -3.9990 -3.9975 -3.9945 -3.9899 -3.9877 -3.9573 -3.9317 -3.5062 -3.4787 -3.4719 -3.4604 -3.4550 -3.4534 -3.4472 -3.4464 -3.4449 -3.4444 -3.4432 -3.4418 -3.4401 -3.4389 -3.4373 -3.4348 -3.4332 -3.4320 -3.4295 -3.4271 -3.4266 -3.4251 -3.4243 -3.4213 -3.4195 -3.3837 -3.3524 -1.1615 -1.1226 -1.1146 -1.0537 -1.0487 -1.0460 -1.0395 -1.0170 -1.0127 -0.8512 -0.7972 -0.7668 -0.7024 -0.6785 -0.6766 -0.6723 -0.6253 -0.5933 -0.4504 -0.4447 -0.4421 -0.4394 -0.4276 -0.4197 -0.4160 -0.4065 -0.3899 -0.3751 -0.3683 -0.3682 -0.3635 -0.3616 -0.3595 -0.3593 -0.3573 -0.3557 -0.3518 -0.3507 -0.3487 -0.3392 -0.3350 -0.3281 -0.3225 -0.3146 -0.2920 -0.2794 -0.2770 -0.2729 -0.2680 -0.2458 -0.2374 -0.1892 -0.1862 -0.1840 -0.1821 -0.1809 -0.1746 -0.1739 -0.1684 -0.1652 -0.1644 -0.1606 -0.0673 0.1224 0.1324 0.1341 0.1362 0.1374 0.1378 0.1404 0.1428 0.1446 0.1456 0.1478 0.1525 0.1733 0.1846 0.1907 0.1936 0.1984 0.2082 0.2431 0.2456 0.2495 0.2506 0.2534 0.2548 0.2616 0.2650 0.2699 0.2708 0.2736 0.2740 0.2762 0.2814 0.2850 0.2937 0.3031 0.3203 0.3331 0.3488 0.3510 0.3569 0.3905 0.3940 0.4217 0.4530 0.4611 0.4845 0.5226 0.5246 0.5275 0.5355 0.5695 0.5747 0.6133 0.6147 0.6161 0.6178 0.6219 0.6238 0.6264 0.6443 0.6618 0.6636 0.6674 0.6870 0.7651 0.7701 0.8129 0.8543 0.8642 0.8777 0.8899 0.8938 0.8971 0.9000 0.9052 0.9150 0.9185 0.9197 0.9233 0.9261 0.9273 0.9299 0.9308 0.9318 0.9332 0.9376 0.9382 0.9393 0.9656 0.9946 1.0108 1.0150 1.0177 1.0274 1.0680 1.1510 1.1533 1.2248 1.2445 1.2582 1.2732 1.2778 1.2838 1.2873 1.2939 1.2987 1.3134 1.3336 1.3393 1.3591 1.3600 1.3619 1.3634 1.3744 1.3768 1.3801 1.3816 1.3822 1.3840 1.3872 1.3879 1.3886 1.3913 1.4070 1.4098 1.4151 1.4214 1.4265 1.4295 1.4392 1.4421 1.4437 1.4489 1.4516 1.4544 1.4553 1.4558 1.4579 1.4601 1.4638 1.4655 1.4726 1.4760 1.4801 1.4826 1.4894 1.4952 1.5164 1.5236 1.5261 1.5346 1.5368 1.5374 1.5400 1.5434 1.5450 1.5482 1.5493 1.5550 1.5579 1.5745 1.5807 1.5823 1.5866 1.5921 1.5953 1.5996 1.6002 1.6024 1.6089 1.6219 1.6328 1.6500 1.6804 1.6894 1.7052 1.7227 1.7362 1.7419 1.7558 1.7759 1.8089 1.8217 1.8272 1.8322 1.8428 1.8476 1.8495 1.8531 1.8564 1.8582 1.8702 1.9123 1.9439 1.9507 1.9556 1.9869 1.9890 1.9902 1.9994 2.0068 2.0138 2.0277 2.0456 2.0487 2.0958 2.8610 4.2640 4.2647 4.2674 4.3253 4.5500 4.5590 4.5739 4.6597 4.8569 4.8862 4.8887 4.9054 4.9141 5.0850 5.0861 5.0914 5.0978 5.1073 5.1135 5.1156 5.1230 5.1560 5.1622 5.1689 5.1771 5.1914 5.2096 5.2818 5.2872 5.2923 5.2928 5.2976 5.2996 5.3030 5.3059 5.3106 5.3132 5.3161 5.3209 5.3405 5.3644 5.3704 5.3867 5.4018 5.4121 5.4354 5.4386 5.4439 5.4442 5.4480 5.4488 5.4497 5.4508 5.4542 5.4576 5.4578 5.4609 5.4620 5.4679 5.4705 5.4716 5.4788 5.4846 5.4971 5.4996 5.5040 5.5077 5.5321 5.5420 5.5448 5.5597 5.5717 6.0758 6.0934 6.1520 6.4690 6.4704 6.4821 6.4884 6.6388 6.6469 6.6497 6.6542 6.6588 6.6616 6.6674 6.6733 6.6740 6.6770 6.6845 6.7139 6.8214 6.9397 6.9473 6.9514 6.9576 6.9634 6.9754 6.9794 6.9835 6.9983 7.0023 7.0060 7.0109 7.0135 7.0153 7.0232 7.1176 7.1451 7.1700 7.1730 7.1760 7.1814 7.2168 7.2436 7.2630 7.2685 7.2701 7.2719 7.2737 7.2758 7.2914 7.3005 7.3161 7.3221 7.3276 7.3308 7.3450 7.3554 7.3632 7.3864 7.4066 7.4211 7.4660 7.4726 7.4757 7.4808 7.4836 7.4938 7.4944 7.4972 7.5087 7.5363 7.5626 7.5659 7.5707 k = 0.0000-0.5000 0.0000 (281722 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0998 -18.0977 -18.0973 -18.0970 -18.0968 -18.0945 -18.0925 -18.0922 -18.0875 -18.0850 -18.0847 -18.0829 -18.0827 -18.0818 -18.0812 -18.0774 -18.0771 -18.0771 -18.0753 -18.0740 -18.0723 -18.0192 -17.9903 -15.9821 -15.9569 -15.9559 -15.9376 -15.9371 -15.9365 -15.9345 -15.9339 -15.9336 -15.9319 -15.9314 -15.9245 -15.9242 -15.9224 -15.9217 -15.9201 -15.9184 -15.9159 -15.9125 -15.9103 -15.9025 -15.9023 -15.9006 -15.8997 -15.8980 -15.8560 -15.8281 -14.1802 -14.1777 -14.1773 -14.1754 -14.1749 -14.1733 -14.1714 -14.1708 -14.1697 -14.1685 -14.1675 -14.1670 -14.1667 -14.1664 -14.1660 -14.1639 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1287 -14.1285 -14.1272 -14.1261 -14.1247 -14.1238 -14.1237 -14.1221 -14.1220 -14.1214 -14.1205 -14.1197 -14.1195 -14.1195 -14.1193 -14.1187 -14.1181 -14.1178 -14.1176 -14.1175 -14.1169 -14.1166 -14.1165 -14.1164 -14.1160 -14.1157 -14.1156 -14.1155 -14.1155 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1132 -14.1131 -14.1120 -14.1120 -14.1112 -14.1111 -14.1111 -14.1109 -14.1106 -14.1101 -14.1095 -14.1094 -14.1093 -14.1092 -14.1088 -14.1082 -14.1076 -14.1065 -14.1063 -14.1063 -14.1060 -14.1050 -14.1048 -14.1048 -14.1033 -14.1029 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0902 -14.0826 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0783 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0660 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9923 -13.9697 -10.0260 -10.0136 -9.9886 -9.9778 -9.9731 -9.9684 -9.9578 -9.9361 -9.9304 -9.8979 -9.8839 -9.8803 -9.8779 -9.8684 -9.8646 -9.8626 -9.8605 -9.8592 -9.8586 -9.8553 -9.8500 -9.8493 -9.8467 -9.8459 -9.8432 -9.8279 -9.8019 -9.6933 -9.6798 -9.6774 -9.6737 -9.6676 -9.6636 -9.6608 -9.6539 -9.6425 -9.6416 -9.6360 -9.6350 -9.6337 -9.6302 -9.6248 -9.6233 -9.6181 -9.6156 -9.6116 -9.6107 -9.6076 -9.6061 -9.5998 -9.5863 -9.5822 -9.5794 -9.5689 -9.2233 -9.1107 -9.1091 -9.1055 -9.0737 -9.0173 -9.0147 -9.0130 -9.0116 -9.0079 -9.0043 -8.9970 -8.9811 -8.9725 -8.9533 -8.9340 -8.9288 -8.9257 -8.9223 -8.9211 -8.9052 -8.9002 -8.8971 -8.8967 -8.8955 -8.8934 -8.8897 -8.8871 -8.8839 -8.8802 -8.8741 -8.8718 -8.8684 -8.8546 -8.8432 -8.8246 -8.7961 -8.7916 -8.7912 -8.7884 -8.7873 -8.7871 -8.7849 -8.7844 -8.7830 -8.7827 -8.7792 -8.7221 -8.6921 -8.6892 -8.6860 -8.6846 -8.6806 -8.4352 -8.0133 -7.9928 -7.9838 -7.9790 -7.9779 -7.9702 -7.9650 -7.9548 -7.9470 -7.9413 -7.9306 -7.9190 -7.9182 -7.9176 -7.9158 -7.9152 -7.9124 -7.9123 -7.9108 -7.9104 -7.9089 -7.9085 -7.9073 -7.9051 -7.9029 -7.8674 -7.8388 -7.3865 -7.3687 -7.3621 -7.3518 -7.3515 -7.3495 -7.3478 -7.3472 -7.3436 -7.3402 -7.3387 -7.3375 -7.3363 -7.3353 -7.3349 -7.3339 -7.3314 -7.3273 -7.3252 -7.3228 -7.3193 -7.3183 -7.3169 -7.3147 -7.3119 -7.2643 -7.2351 -5.7004 -5.6879 -5.6873 -5.6845 -5.6760 -5.6688 -5.6677 -5.6627 -5.6603 -5.6593 -5.6562 -5.6551 -5.6532 -5.6523 -5.6496 -5.6442 -5.6388 -5.6329 -5.6313 -5.6266 -5.6183 -5.6025 -5.4658 -5.4556 -5.4472 -5.4454 -5.4425 -5.4418 -5.4395 -5.4295 -5.4105 -5.3070 -5.3046 -5.3032 -5.3021 -5.3005 -5.2991 -5.2957 -5.2797 -5.2738 -5.2710 -5.2700 -5.2277 -4.9274 -4.9166 -4.9138 -4.9130 -4.9029 -4.9005 -4.8980 -4.8720 -4.8661 -4.5126 -4.5066 -4.0998 -4.0690 -4.0608 -4.0502 -4.0499 -4.0459 -4.0423 -4.0373 -4.0347 -4.0320 -4.0307 -4.0291 -4.0235 -4.0211 -4.0192 -4.0179 -4.0150 -4.0087 -4.0055 -4.0052 -3.9993 -3.9889 -3.9859 -3.9846 -3.9781 -3.9558 -3.9307 -3.5066 -3.4797 -3.4725 -3.4626 -3.4568 -3.4528 -3.4466 -3.4455 -3.4436 -3.4429 -3.4425 -3.4399 -3.4387 -3.4370 -3.4352 -3.4330 -3.4321 -3.4313 -3.4297 -3.4286 -3.4270 -3.4266 -3.4257 -3.4242 -3.4216 -3.3842 -3.3524 -1.1176 -1.1092 -1.1087 -1.1038 -1.0959 -1.0861 -1.0422 -0.9761 -0.9681 -0.7841 -0.7673 -0.7379 -0.6947 -0.6939 -0.6894 -0.6776 -0.5859 -0.5425 -0.4629 -0.4528 -0.4272 -0.4229 -0.4190 -0.4150 -0.4111 -0.3882 -0.3763 -0.3658 -0.3636 -0.3598 -0.3591 -0.3572 -0.3557 -0.3501 -0.3446 -0.3424 -0.3389 -0.3268 -0.3226 -0.3199 -0.3172 -0.3114 -0.3058 -0.3015 -0.2996 -0.2988 -0.2930 -0.2880 -0.2829 -0.2706 -0.2694 -0.2641 -0.2612 -0.2577 -0.2556 -0.2461 -0.2304 -0.2174 -0.2132 -0.2116 -0.2089 -0.2074 -0.1620 0.0841 0.0889 0.1590 0.1621 0.1652 0.1692 0.1966 0.2110 0.2135 0.2191 0.2262 0.2366 0.2467 0.2493 0.2533 0.2549 0.2557 0.2598 0.2605 0.2619 0.2631 0.2652 0.2661 0.2789 0.2812 0.2837 0.2862 0.2903 0.2921 0.2977 0.3004 0.3035 0.3064 0.3083 0.3094 0.3122 0.3141 0.3154 0.3164 0.3191 0.3220 0.3248 0.3306 0.3381 0.3448 0.4582 0.5149 0.5170 0.5193 0.5200 0.5203 0.5231 0.5267 0.5275 0.5347 0.5406 0.5546 0.5699 0.6489 0.6523 0.6539 0.6624 0.7266 0.7332 0.7800 0.7869 0.8000 0.8104 0.8130 0.8192 0.8537 0.8679 0.8773 0.8811 0.9027 0.9081 0.9140 0.9214 0.9360 0.9452 0.9520 0.9558 0.9772 0.9797 0.9879 0.9895 0.9922 0.9933 0.9945 1.0303 1.0307 1.0480 1.0537 1.0591 1.1164 1.1437 1.1738 1.1921 1.2546 1.2700 1.2782 1.2848 1.2929 1.2980 1.3126 1.3140 1.3162 1.3210 1.3291 1.3307 1.3337 1.3339 1.3384 1.3415 1.3438 1.3497 1.3534 1.3570 1.3604 1.3640 1.3719 1.3769 1.3833 1.3884 1.4060 1.4086 1.4160 1.4190 1.4264 1.4298 1.4437 1.4462 1.4535 1.4552 1.4619 1.4659 1.4682 1.4738 1.4761 1.4801 1.4845 1.4876 1.4933 1.5013 1.5038 1.5168 1.5316 1.5415 1.5444 1.5460 1.5482 1.5511 1.5542 1.5595 1.5656 1.5704 1.5742 1.5744 1.5775 1.5785 1.5807 1.5831 1.5839 1.5848 1.5891 1.5931 1.5948 1.6045 1.6165 1.6467 1.6493 1.6512 1.6540 1.6547 1.6684 1.7025 1.7092 1.7178 1.7232 1.7551 1.7724 1.8128 1.8131 1.8212 1.8246 1.8262 1.8308 1.8336 1.8356 1.8383 1.8405 1.8811 1.8937 1.9139 1.9353 1.9486 1.9531 1.9768 1.9892 1.9922 2.0208 2.0433 2.0476 2.0540 2.0568 2.1461 2.8621 4.2259 4.2308 4.2338 4.2631 4.5036 4.5111 4.5226 4.5261 4.7629 4.9276 4.9320 4.9380 4.9470 4.9899 5.1007 5.1064 5.1125 5.1268 5.1328 5.1342 5.1346 5.1381 5.1400 5.1426 5.1543 5.1582 5.1679 5.2120 5.2785 5.2855 5.2976 5.2987 5.3235 5.3308 5.3335 5.3366 5.3418 5.3439 5.3550 5.3607 5.3697 5.3798 5.3923 5.3986 5.4058 5.4064 5.4218 5.4258 5.4305 5.4374 5.4434 5.4479 5.4512 5.4660 5.4680 5.4725 5.4730 5.4737 5.4778 5.4798 5.4833 5.4845 5.4850 5.4901 5.4924 5.5232 5.5331 5.5543 5.5798 5.5809 5.5925 5.7193 6.0348 6.0434 6.4014 6.5393 6.5688 6.5768 6.5817 6.5821 6.5852 6.5974 6.6035 6.6113 6.6543 6.6552 6.6654 6.6671 6.6752 6.6761 6.7228 6.9139 6.9595 6.9707 6.9755 6.9807 6.9831 6.9958 6.9966 7.0014 7.0052 7.0073 7.0146 7.0179 7.0285 7.0887 7.1157 7.1221 7.1269 7.1290 7.1318 7.1347 7.1371 7.1508 7.1543 7.1559 7.1721 7.1798 7.1967 7.2122 7.2360 7.2438 7.2521 7.2603 7.2911 7.2916 7.3043 7.3916 7.4399 7.4873 7.4985 7.5029 7.5169 7.5196 7.5201 7.5214 7.5254 7.5326 7.5346 7.5406 7.5562 7.6487 7.6633 7.6691 7.6793 7.6913 k =-0.5000 0.0000 0.5000 (282100 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9388 -15.9384 -15.9377 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9158 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1776 -14.1766 -14.1760 -14.1750 -14.1742 -14.1738 -14.1735 -14.1721 -14.1706 -14.1696 -14.1689 -14.1686 -14.1671 -14.1668 -14.1659 -14.1643 -14.1635 -14.1621 -14.1614 -14.1587 -14.1586 -14.1568 -14.1562 -14.1547 -14.1496 -14.1472 -14.1292 -14.1283 -14.1265 -14.1259 -14.1251 -14.1239 -14.1230 -14.1221 -14.1218 -14.1212 -14.1211 -14.1200 -14.1197 -14.1196 -14.1195 -14.1193 -14.1181 -14.1178 -14.1177 -14.1176 -14.1169 -14.1166 -14.1164 -14.1163 -14.1160 -14.1157 -14.1156 -14.1155 -14.1148 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1131 -14.1131 -14.1121 -14.1120 -14.1113 -14.1112 -14.1111 -14.1109 -14.1106 -14.1102 -14.1095 -14.1093 -14.1091 -14.1090 -14.1088 -14.1082 -14.1076 -14.1067 -14.1063 -14.1063 -14.1061 -14.1050 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0962 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0824 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0784 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -9.9915 -9.9820 -9.9780 -9.9751 -9.9502 -9.9456 -9.9416 -9.9401 -9.9387 -9.9383 -9.9367 -9.9291 -9.9250 -9.9178 -9.9149 -9.9139 -9.9080 -9.8882 -9.8280 -9.8174 -9.8058 -9.8049 -9.8037 -9.8011 -9.7974 -9.7903 -9.7707 -9.6940 -9.6895 -9.6766 -9.6700 -9.6688 -9.6650 -9.6622 -9.6592 -9.6568 -9.6564 -9.6540 -9.6506 -9.6476 -9.6380 -9.6336 -9.6306 -9.6281 -9.6270 -9.6227 -9.6126 -9.6072 -9.5957 -9.5932 -9.5898 -9.5784 -9.5387 -9.5307 -9.2386 -9.1693 -9.1355 -9.0428 -9.0393 -9.0355 -9.0277 -9.0089 -9.0075 -9.0052 -8.9933 -8.9724 -8.9595 -8.9563 -8.9553 -8.9547 -8.9544 -8.9535 -8.9496 -8.9193 -8.9147 -8.9006 -8.8981 -8.8931 -8.8902 -8.8857 -8.8776 -8.8766 -8.8728 -8.8704 -8.8691 -8.8669 -8.8640 -8.8626 -8.8611 -8.8309 -8.8072 -8.7929 -8.7916 -8.7886 -8.7870 -8.7835 -8.7826 -8.7824 -8.7794 -8.7789 -8.7782 -8.7241 -8.6907 -8.6893 -8.6860 -8.6853 -8.6806 -8.4353 -8.0084 -7.9837 -7.9778 -7.9689 -7.9661 -7.9619 -7.9610 -7.9586 -7.9535 -7.9503 -7.9497 -7.9472 -7.9457 -7.9442 -7.9418 -7.9407 -7.9275 -7.9163 -7.9048 -7.8964 -7.8885 -7.8867 -7.8852 -7.8836 -7.8805 -7.8580 -7.8324 -7.3876 -7.3693 -7.3650 -7.3560 -7.3521 -7.3514 -7.3453 -7.3443 -7.3427 -7.3411 -7.3396 -7.3395 -7.3349 -7.3343 -7.3325 -7.3296 -7.3288 -7.3287 -7.3269 -7.3242 -7.3209 -7.3187 -7.3162 -7.3151 -7.3134 -7.2645 -7.2352 -5.7936 -5.7784 -5.7530 -5.7411 -5.7367 -5.7246 -5.7181 -5.7144 -5.7138 -5.7113 -5.6987 -5.5508 -5.5346 -5.5235 -5.5187 -5.5164 -5.5148 -5.5139 -5.5136 -5.5124 -5.5116 -5.5115 -5.5113 -5.5106 -5.5091 -5.5081 -5.5066 -5.4780 -5.4554 -5.4214 -5.4206 -5.4162 -5.4143 -5.4123 -5.4110 -5.4059 -5.3853 -5.3530 -5.0671 -5.0636 -5.0617 -5.0613 -5.0559 -5.0525 -5.0462 -5.0378 -5.0187 -5.0177 -5.0072 -4.9760 -4.6644 -4.6629 -4.6561 -4.6462 -4.1001 -4.0704 -4.0688 -4.0569 -4.0526 -4.0512 -4.0433 -4.0379 -4.0296 -4.0282 -4.0195 -4.0189 -4.0166 -4.0163 -4.0156 -4.0130 -4.0107 -4.0066 -4.0048 -4.0028 -3.9990 -3.9975 -3.9945 -3.9900 -3.9877 -3.9573 -3.9318 -3.5059 -3.4788 -3.4709 -3.4551 -3.4539 -3.4515 -3.4510 -3.4492 -3.4475 -3.4463 -3.4433 -3.4408 -3.4399 -3.4382 -3.4377 -3.4354 -3.4331 -3.4323 -3.4304 -3.4261 -3.4253 -3.4250 -3.4238 -3.4214 -3.4191 -3.3843 -3.3520 -0.8723 -0.8366 -0.8294 -0.7997 -0.7900 -0.7894 -0.7422 -0.7057 -0.7036 -0.6930 -0.6876 -0.6772 -0.6744 -0.6721 -0.6713 -0.6700 -0.6694 -0.6682 -0.6673 -0.6656 -0.6652 -0.6598 -0.6583 -0.6495 -0.6336 -0.6191 -0.5543 -0.4468 -0.4429 -0.4382 -0.4322 -0.4283 -0.4245 -0.3809 -0.3664 -0.3637 -0.3588 -0.3578 -0.3554 -0.3534 -0.3521 -0.3479 -0.3469 -0.3440 -0.3282 -0.3218 -0.3182 -0.3128 -0.3098 -0.2612 -0.2485 -0.2474 -0.2453 -0.2405 -0.2396 -0.2334 -0.2315 -0.2306 -0.2276 -0.1964 -0.1680 -0.1662 -0.1621 -0.1586 -0.1551 -0.1469 -0.0838 -0.0821 -0.0794 -0.0537 -0.0341 0.0054 0.1399 0.1444 0.1461 0.1485 0.1495 0.1505 0.1532 0.1562 0.1575 0.1592 0.1623 0.1678 0.1938 0.1959 0.2005 0.2016 0.2093 0.2260 0.2341 0.2359 0.2680 0.3551 0.3838 0.3860 0.3927 0.3975 0.3984 0.3990 0.4060 0.4474 0.4635 0.4666 0.4711 0.4718 0.4741 0.4773 0.4804 0.6048 0.6060 0.6182 0.6358 0.6821 0.6863 0.6871 0.6912 0.6962 0.7205 0.7359 0.7414 0.8067 0.8088 0.8101 0.8122 0.8133 0.8148 0.8153 0.8176 0.8202 0.8214 0.8220 0.8495 0.8641 0.8649 0.8680 0.8970 0.9093 0.9319 0.9351 0.9416 0.9487 0.9492 0.9531 0.9573 0.9578 0.9593 0.9727 0.9948 1.0077 1.0094 1.0217 1.0510 1.0778 1.0858 1.1047 1.1587 1.2139 1.2182 1.2234 1.2343 1.2385 1.2476 1.2498 1.2541 1.2692 1.2765 1.2951 1.3063 1.3124 1.3200 1.3252 1.3361 1.3386 1.3397 1.3466 1.3511 1.3690 1.3710 1.3722 1.3732 1.3768 1.3869 1.3885 1.3973 1.4048 1.4070 1.4091 1.4101 1.4128 1.4130 1.4159 1.4182 1.4230 1.4342 1.4400 1.4488 1.4511 1.4566 1.4595 1.4631 1.4651 1.4682 1.4708 1.4714 1.4745 1.4776 1.4795 1.4801 1.4813 1.4838 1.4887 1.4931 1.5169 1.5292 1.5365 1.5386 1.5434 1.5464 1.5490 1.5528 1.5573 1.5679 1.5723 1.5764 1.5844 1.5886 1.5900 1.5949 1.6011 1.6021 1.6179 1.6359 1.6500 1.6869 1.7039 1.7082 1.7101 1.7148 1.7198 1.7344 1.7477 1.7635 1.7872 1.8192 1.8230 1.8267 1.8297 1.8319 1.8410 1.8437 1.8601 1.8677 1.8738 1.8838 1.8943 1.9180 1.9586 1.9728 1.9757 1.9770 1.9856 2.0044 2.0059 2.0088 2.0486 2.1034 2.2074 2.2259 2.8637 4.0054 4.0174 4.1589 4.1908 4.2945 4.3001 4.3061 4.3089 4.3244 4.4592 4.4604 4.4628 4.4762 4.5569 4.5603 4.5701 4.7438 4.8147 5.0716 5.0999 5.1951 5.1978 5.1997 5.2088 5.2501 5.2702 5.2720 5.3061 5.3414 5.3744 5.3843 5.3959 5.4032 5.4059 5.4065 5.4117 5.4157 5.4185 5.4193 5.4233 5.4256 5.4307 5.4316 5.4357 5.4365 5.4375 5.4388 5.4420 5.4442 5.4463 5.4540 5.4562 5.4692 5.4748 5.4765 5.4787 5.4804 5.4824 5.4839 5.4887 5.5069 5.5191 5.5422 6.1322 6.2529 6.2615 6.2685 6.2693 6.3999 6.4025 6.4132 6.4222 6.4822 6.4858 6.4900 6.5027 6.5062 6.5097 6.5129 6.5170 6.5886 6.5954 6.6430 6.6494 6.6648 6.6919 6.7018 6.7076 6.7085 6.7099 6.7149 6.7198 6.7220 6.7650 6.7861 6.7933 6.8125 6.8145 6.8580 6.8793 6.8863 6.8900 6.8968 6.9021 6.9044 6.9121 6.9185 6.9238 6.9347 6.9437 6.9533 7.0231 7.0536 7.0621 7.0786 7.1115 7.1296 7.1333 7.1403 7.2186 7.2523 7.3105 7.3212 7.3256 7.3289 7.3450 7.3554 7.3587 7.3610 7.3706 7.3708 7.3744 7.3762 7.3777 7.3813 7.3838 7.3870 7.3891 7.4168 7.4869 7.4908 7.4946 7.5030 7.5409 7.5640 7.5657 k =-0.5000 0.5000 0.0000 (282100 PWs) bands (ev): -18.1501 -18.1227 -18.1215 -18.1029 -18.0996 -18.0980 -18.0970 -18.0967 -18.0965 -18.0942 -18.0931 -18.0919 -18.0870 -18.0859 -18.0855 -18.0837 -18.0834 -18.0819 -18.0818 -18.0774 -18.0766 -18.0766 -18.0748 -18.0736 -18.0718 -18.0191 -17.9903 -15.9828 -15.9587 -15.9564 -15.9402 -15.9387 -15.9384 -15.9378 -15.9372 -15.9353 -15.9340 -15.9270 -15.9206 -15.9164 -15.9157 -15.9156 -15.9150 -15.9142 -15.9139 -15.9121 -15.9094 -15.9068 -15.9067 -15.9049 -15.9038 -15.9022 -15.8564 -15.8284 -14.1801 -14.1777 -14.1773 -14.1753 -14.1749 -14.1734 -14.1714 -14.1708 -14.1697 -14.1684 -14.1675 -14.1671 -14.1667 -14.1664 -14.1660 -14.1639 -14.1638 -14.1626 -14.1624 -14.1606 -14.1575 -14.1561 -14.1553 -14.1549 -14.1514 -14.1476 -14.1283 -14.1280 -14.1267 -14.1256 -14.1250 -14.1249 -14.1235 -14.1229 -14.1220 -14.1216 -14.1213 -14.1196 -14.1195 -14.1194 -14.1193 -14.1186 -14.1181 -14.1178 -14.1177 -14.1176 -14.1171 -14.1169 -14.1166 -14.1164 -14.1161 -14.1156 -14.1155 -14.1153 -14.1152 -14.1148 -14.1146 -14.1146 -14.1144 -14.1143 -14.1143 -14.1142 -14.1140 -14.1137 -14.1135 -14.1131 -14.1121 -14.1120 -14.1112 -14.1112 -14.1111 -14.1109 -14.1106 -14.1098 -14.1095 -14.1094 -14.1093 -14.1091 -14.1088 -14.1082 -14.1076 -14.1063 -14.1063 -14.1061 -14.1060 -14.1051 -14.1048 -14.1048 -14.1033 -14.1030 -14.1026 -14.1021 -14.1018 -14.1014 -14.1003 -14.0984 -14.0984 -14.0982 -14.0964 -14.0961 -14.0948 -14.0945 -14.0912 -14.0901 -14.0827 -14.0825 -14.0825 -14.0812 -14.0807 -14.0805 -14.0803 -14.0795 -14.0784 -14.0776 -14.0775 -14.0769 -14.0765 -14.0749 -14.0749 -14.0725 -14.0722 -14.0704 -14.0681 -14.0676 -14.0675 -14.0661 -14.0650 -14.0640 -14.0629 -14.0612 -14.0553 -14.0110 -13.9994 -13.9924 -13.9697 -9.9938 -9.9810 -9.9792 -9.9666 -9.9609 -9.9470 -9.9447 -9.9430 -9.9422 -9.9397 -9.9310 -9.9307 -9.9245 -9.9177 -9.9122 -9.9083 -9.8996 -9.8892 -9.8281 -9.8175 -9.8072 -9.8045 -9.8015 -9.8007 -9.7988 -9.7902 -9.7706 -9.7066 -9.7024 -9.6838 -9.6800 -9.6708 -9.6594 -9.6568 -9.6518 -9.6475 -9.6441 -9.6431 -9.6395 -9.6380 -9.6367 -9.6350 -9.6331 -9.6306 -9.6281 -9.6215 -9.5967 -9.5927 -9.5916 -9.5898 -9.5869 -9.5831 -9.5817 -9.5692 -9.2225 -9.0898 -9.0863 -9.0827 -9.0811 -9.0806 -9.0796 -9.0770 -9.0174 -8.9680 -8.9602 -8.9573 -8.9481 -8.9351 -8.9307 -8.9274 -8.9189 -8.9143 -8.9122 -8.9084 -8.8998 -8.8992 -8.8955 -8.8935 -8.8920 -8.8887 -8.8859 -8.8833 -8.8813 -8.8762 -8.8724 -8.8705 -8.8690 -8.8668 -8.8652 -8.8643 -8.8633 -8.8615 -8.8607 -8.8408 -8.8349 -8.7899 -8.7293 -8.7179 -8.7167 -8.7158 -8.7139 -8.7138 -8.7107 -8.7097 -8.7097 -8.7075 -8.7047 -8.4354 -8.0081 -7.9832 -7.9753 -7.9660 -7.9639 -7.9632 -7.9583 -7.9578 -7.9556 -7.9545 -7.9540 -7.9514 -7.9483 -7.9456 -7.9387 -7.9359 -7.9279 -7.9155 -7.9048 -7.8966 -7.8888 -7.8868 -7.8843 -7.8830 -7.8813 -7.8581 -7.8323 -7.3873 -7.3692 -7.3640 -7.3528 -7.3524 -7.3513 -7.3500 -7.3462 -7.3446 -7.3394 -7.3392 -7.3379 -7.3347 -7.3336 -7.3334 -7.3314 -7.3302 -7.3278 -7.3254 -7.3232 -7.3203 -7.3187 -7.3177 -7.3151 -7.3122 -7.2644 -7.2352 -5.8066 -5.7905 -5.7525 -5.7401 -5.7323 -5.7297 -5.7289 -5.7199 -5.7021 -5.6960 -5.6903 -5.5508 -5.5346 -5.5236 -5.5189 -5.5165 -5.5150 -5.5144 -5.5135 -5.5125 -5.5119 -5.5116 -5.5113 -5.5100 -5.5098 -5.5078 -5.5064 -5.4782 -5.4554 -5.4227 -5.4191 -5.4158 -5.4127 -5.4105 -5.4067 -5.4060 -5.3900 -5.3547 -5.0719 -5.0617 -5.0599 -5.0596 -5.0552 -5.0517 -5.0487 -5.0432 -5.0190 -5.0124 -5.0051 -4.9756 -4.6606 -4.6582 -4.6494 -4.6436 -4.0991 -4.0675 -4.0597 -4.0487 -4.0476 -4.0456 -4.0396 -4.0378 -4.0354 -4.0345 -4.0330 -4.0318 -4.0262 -4.0231 -4.0183 -4.0155 -4.0143 -4.0080 -4.0054 -4.0025 -4.0004 -3.9917 -3.9892 -3.9846 -3.9751 -3.9555 -3.9306 -3.5062 -3.4787 -3.4717 -3.4599 -3.4569 -3.4522 -3.4471 -3.4466 -3.4453 -3.4438 -3.4427 -3.4423 -3.4406 -3.4391 -3.4370 -3.4347 -3.4330 -3.4317 -3.4297 -3.4272 -3.4265 -3.4251 -3.4243 -3.4215 -3.4194 -3.3837 -3.3524 -1.1237 -1.1163 -1.1024 -1.0976 -1.0958 -1.0857 -1.0241 -1.0151 -0.9470 -0.6884 -0.5110 -0.5078 -0.4962 -0.4858 -0.4793 -0.4489 -0.4468 -0.4446 -0.4424 -0.4402 -0.4375 -0.4360 -0.4045 -0.3848 -0.3786 -0.3700 -0.3644 -0.3623 -0.3561 -0.3474 -0.3360 -0.3320 -0.3307 -0.3254 -0.3246 -0.3226 -0.3184 -0.3165 -0.3140 -0.3121 -0.3120 -0.3101 -0.3090 -0.3083 -0.3063 -0.3055 -0.3040 -0.3010 -0.2964 -0.2905 -0.2876 -0.2767 -0.2599 -0.2547 -0.2537 -0.2515 -0.2421 -0.2347 -0.2314 -0.2259 -0.1886 -0.1851 -0.1790 -0.1756 -0.1612 -0.1572 -0.1555 -0.1551 -0.1512 -0.1448 -0.1418 0.0885 0.1139 0.1181 0.1215 0.1289 0.1912 0.1943 0.2447 0.2557 0.2576 0.2591 0.2617 0.2629 0.2640 0.2653 0.2666 0.2709 0.2732 0.2760 0.2895 0.2930 0.2947 0.2977 0.3001 0.3057 0.3077 0.3106 0.3279 0.3533 0.3614 0.3636 0.3728 0.3779 0.3795 0.4193 0.4534 0.4588 0.4737 0.4903 0.4926 0.4943 0.4952 0.4966 0.5036 0.5098 0.5287 0.5697 0.5703 0.5762 0.5947 0.6696 0.6741 0.6749 0.6889 0.7025 0.7055 0.7078 0.7124 0.7145 0.7167 0.7184 0.7462 0.7817 0.7838 0.7862 0.7914 0.7992 0.8294 0.8332 0.8428 0.8808 0.9143 0.9177 0.9209 0.9319 0.9526 0.9620 1.0669 1.0676 1.0713 1.0719 1.0735 1.0793 1.0862 1.0989 1.1044 1.1112 1.1177 1.2070 1.2395 1.2428 1.2634 1.2700 1.3141 1.3296 1.3477 1.3521 1.3669 1.3710 1.3730 1.3765 1.3804 1.3822 1.3869 1.3910 1.3930 1.3946 1.4010 1.4021 1.4090 1.4171 1.4187 1.4197 1.4230 1.4244 1.4304 1.4313 1.4323 1.4351 1.4390 1.4432 1.4448 1.4461 1.4470 1.4484 1.4504 1.4515 1.4585 1.4604 1.4624 1.4675 1.4707 1.4843 1.4868 1.4890 1.5048 1.5068 1.5087 1.5127 1.5153 1.5163 1.5172 1.5191 1.5223 1.5339 1.5563 1.5598 1.5704 1.5719 1.5775 1.5797 1.5878 1.5982 1.6029 1.6101 1.6155 1.6412 1.6794 1.6862 1.7148 1.7166 1.7190 1.7217 1.7239 1.7264 1.7322 1.7518 1.7537 1.7555 1.7592 1.7655 1.7679 1.7773 1.7876 1.7922 1.7998 1.8008 1.8009 1.8053 1.8092 1.8262 1.8406 1.8433 1.8806 1.8967 1.9169 1.9249 1.9361 1.9506 1.9523 1.9558 2.0337 2.1168 2.1190 2.1345 2.2149 2.3162 2.3497 2.8423 4.1379 4.1480 4.1770 4.1789 4.4155 4.4249 4.4270 4.4371 4.4509 4.4656 4.4761 4.4788 4.4830 4.5834 4.6861 4.6923 4.7375 4.8317 4.8716 4.8788 5.0766 5.0780 5.0788 5.0791 5.0830 5.0851 5.0883 5.1042 5.2391 5.2479 5.2558 5.2569 5.2594 5.2629 5.2682 5.2703 5.3428 5.3621 5.3647 5.3697 5.3868 5.3913 5.4057 5.4090 5.4141 5.4174 5.4185 5.4206 5.4304 5.4328 5.4356 5.4390 5.4415 5.4438 5.4509 5.4603 5.4618 5.4642 5.4679 5.4873 5.5025 5.5282 5.5739 6.0527 6.1870 6.1956 6.2004 6.2086 6.4879 6.5650 6.5841 6.5980 6.6008 6.6022 6.6059 6.6186 6.6224 6.6263 6.6281 6.6287 6.6346 6.6370 6.6408 6.6458 6.6848 6.7293 6.7348 6.7630 6.8154 6.8432 6.8455 6.8496 6.8503 6.8540 6.8787 6.9006 6.9108 6.9445 6.9466 6.9502 6.9544 6.9553 6.9633 6.9665 6.9916 7.0089 7.0099 7.0188 7.0477 7.0688 7.0777 7.0875 7.1043 7.1163 7.1311 7.1333 7.1494 7.1505 7.1581 7.1647 7.1738 7.1835 7.1873 7.2469 7.2525 7.2903 7.3009 7.3093 7.3196 7.3268 7.3394 7.3418 7.3546 7.3571 7.3604 7.3627 7.3659 7.3698 7.3739 7.3785 7.3793 7.3862 7.3907 7.4066 7.4095 7.6077 the Fermi energy is 3.2713 ev ! total energy = -56386.98827118 Ry total all-electron energy = -2288635.814707 Ry estimated scf accuracy < 0.00000016 Ry smearing contrib. (-TS) = -0.00000000 Ry internal energy E=F+TS = -56386.98827118 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -3267.39374290 Ry hartree contribution = 2305.61009767 Ry xc contribution = -2686.35983432 Ry ewald contribution = -4076.02714350 Ry DFT-D3 Dispersion = -2.18512504 Ry Hubbard energy = -0.00259199 Ry one-center paw contrib. = -48660.62993109 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 13 iterations Writing all to output data dir ./results/large_q1.save/ init_run : 258.30s CPU 261.34s WALL ( 1 calls) electrons : 3409.36s CPU 3451.18s WALL ( 1 calls) Called by init_run: wfcinit : 254.09s CPU 256.62s WALL ( 1 calls) potinit : 0.91s CPU 1.14s WALL ( 1 calls) hinit0 : 0.70s CPU 0.78s WALL ( 1 calls) Called by electrons: c_bands : 3074.78s CPU 3111.05s WALL ( 13 calls) sum_band : 318.68s CPU 321.84s WALL ( 13 calls) v_of_rho : 1.96s CPU 2.22s WALL ( 14 calls) newd : 3.70s CPU 4.51s WALL ( 14 calls) PAW_pot : 9.65s CPU 9.86s WALL ( 14 calls) mix_rho : 0.83s CPU 1.51s WALL ( 13 calls) energy_dftd3 : 0.38s CPU 0.38s WALL ( 1 calls) Called by c_bands: init_us_2 : 22.62s CPU 22.93s WALL ( 224 calls) init_us_2:cp : 22.62s CPU 22.92s WALL ( 224 calls) cegterg : 2961.41s CPU 2997.07s WALL ( 105 calls) Called by *egterg: cdiaghg : 159.09s CPU 160.29s WALL ( 865 calls) h_psi : 1349.94s CPU 1365.19s WALL ( 873 calls) s_psi : 429.56s CPU 432.90s WALL ( 881 calls) g_psi : 4.27s CPU 4.31s WALL ( 760 calls) Called by h_psi: h_psi:calbec : 426.21s CPU 428.81s WALL ( 873 calls) vloc_psi : 422.64s CPU 427.62s WALL ( 873 calls) add_vuspsi : 415.43s CPU 418.78s WALL ( 873 calls) vhpsi : 78.65s CPU 79.33s WALL ( 873 calls) General routines calbec : 658.24s CPU 662.23s WALL ( 1962 calls) fft : 1.08s CPU 1.16s WALL ( 292 calls) ffts : 0.06s CPU 0.07s WALL ( 26 calls) fftw : 409.11s CPU 413.51s WALL ( 572030 calls) davcio : 0.01s CPU 1.01s WALL ( 54 calls) Parallel routines Hubbard U routines new_nsg : 18.57s CPU 18.77s WALL ( 13 calls) alloc_neigh : 19247.43s CPU 19308.69s WALL ( 1 calls) vhpsi : 78.65s CPU 79.33s WALL ( 873 calls) PWSCF : 6h26m CPU 6h28m WALL This run was terminated on: 12: 0:15 3May2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=