element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 19:27:43 -1262.784751 2.5776 BFGS: 1 19:27:43 -1264.191111 0.9501 BFGS: 2 19:27:43 -1264.716064 0.3390 BFGS: 3 19:27:43 -1264.792669 0.2556 BFGS: 4 19:27:43 -1264.846174 0.2277 BFGS: 5 19:27:43 -1264.853774 0.2461 BFGS: 6 19:27:43 -1264.856771 0.2479 BFGS: 7 19:27:43 -1264.858738 0.2450 BFGS: 8 19:27:43 -1264.862243 0.2379 BFGS: 9 19:27:43 -1264.863887 0.2262 BFGS: 10 19:27:44 -1264.868501 0.2090 BFGS: 11 19:27:44 -1264.875051 0.1925 BFGS: 12 19:27:44 -1264.883183 0.1762 BFGS: 13 19:27:44 -1264.891369 0.1603 BFGS: 14 19:27:44 -1264.899848 0.1446 BFGS: 15 19:27:44 -1264.905015 0.1292 BFGS: 16 19:27:44 -1264.913005 0.1139 BFGS: 17 19:27:44 -1264.920554 0.0998 BFGS: 18 19:27:44 -1264.927093 0.0892 BFGS: 19 19:27:44 -1264.932824 0.0773 BFGS: 20 19:27:44 -1264.934973 0.0643 BFGS: 21 19:27:44 -1264.938913 0.0505 BFGS: 22 19:27:44 -1264.941981 0.0505 BFGS: 23 19:27:44 -1264.943778 0.0553 BFGS: 24 19:27:44 -1264.944551 0.0600 BFGS: 25 19:27:44 -1264.944968 0.0609 BFGS: 26 19:27:44 -1264.944993 0.0616 BFGS: 27 19:27:44 -1264.945649 0.0616 BFGS: 28 19:27:44 -1264.946241 0.0592 BFGS: 29 19:27:44 -1264.950661 0.0530 BFGS: 30 19:27:44 -1264.955224 0.0424 BFGS: 31 19:27:44 -1264.957408 0.0380 BFGS: 32 19:27:44 -1264.959035 0.0373 BFGS: 33 19:27:44 -1264.961056 0.0325 BFGS: 34 19:27:44 -1264.962045 0.0190 BFGS: 35 19:27:44 -1264.962268 0.0190 BFGS: 36 19:27:44 -1264.962365 0.0172 BFGS: 37 19:27:44 -1264.962414 0.0162 BFGS: 38 19:27:44 -1264.962452 0.0155 BFGS: 39 19:27:44 -1264.962331 0.0151 BFGS: 40 19:27:44 -1264.962563 0.0151 BFGS: 41 19:27:44 -1264.962672 0.0154 BFGS: 42 19:27:44 -1264.962894 0.0159 BFGS: 43 19:27:45 -1264.963863 0.0184 BFGS: 44 19:27:45 -1264.964375 0.0221 BFGS: 45 19:27:45 -1264.965165 0.0230 BFGS: 46 19:27:45 -1264.965874 0.0217 BFGS: 47 19:27:45 -1264.966405 0.0187 BFGS: 48 19:27:45 -1264.967099 0.0142 BFGS: 49 19:27:45 -1264.968242 0.0083 BFGS: 50 19:27:45 -1264.968206 0.0010 BFGS: 51 19:27:45 -1264.968243 0.0004 BFGS: 52 19:27:45 -1264.968221 0.0000 BFGS: 53 19:27:45 -1264.968220 0.0000 BFGS: 54 19:27:45 -1264.968246 0.0000 BFGS: 55 19:27:45 -1264.968233 0.0000 BFGS: 56 19:27:45 -1264.968248 0.0000 BFGS: 57 19:27:45 -1264.968240 0.0000 BFGS: 58 19:27:45 -1264.968234 0.0000 BFGS: 59 19:27:45 -1264.968234 0.0000 BFGS: 60 19:27:45 -1264.968239 0.0000 BFGS: 61 19:27:45 -1264.968249 0.0000 BFGS: 62 19:27:45 -1264.968238 0.0000 BFGS: 63 19:27:45 -1264.968242 0.0000 BFGS: 64 19:27:45 -1264.968024 0.0001 BFGS: 65 19:27:45 -1264.968215 0.0067 BFGS: 66 19:27:45 -1264.968213 0.0000 BFGS: 67 19:27:45 -1264.968228 0.0000 BFGS: 68 19:27:45 -1264.968220 0.0000 BFGS: 69 19:27:45 -1264.968009 0.0001 BFGS: 70 19:27:45 -1264.967985 0.0001 BFGS: 71 19:27:45 -1264.968264 0.0000 BFGS: 72 19:27:45 -1264.968244 0.0000 BFGS: 73 19:27:45 -1264.968215 0.0000 BFGS: 74 19:27:45 -1264.968217 0.0000 BFGS: 75 19:27:45 -1264.968217 0.0000 BFGS: 76 19:27:45 -1264.968230 0.0000 BFGS: 77 19:27:46 -1264.968009 0.0001 BFGS: 78 19:27:46 -1264.968243 0.0000 BFGS: 79 19:27:46 -1264.968219 0.0000 BFGS: 80 19:27:46 -1264.968246 0.0000 BFGS: 81 19:27:46 -1264.968019 0.0001 BFGS: 82 19:27:46 -1264.968242 0.0000 BFGS: 83 19:27:46 -1264.968248 0.0000 BFGS: 84 19:27:46 -1264.968223 0.0000 BFGS: 85 19:27:46 -1264.968243 0.0000 BFGS: 86 19:27:46 -1264.968215 0.0000 BFGS: 87 19:27:46 -1264.968006 0.0001 BFGS: 88 19:27:46 -1264.968226 0.0000 BFGS: 89 19:27:46 -1264.968226 0.0000 BFGS: 90 19:27:46 -1264.968006 0.0001 BFGS: 91 19:27:46 -1264.968215 0.0000 BFGS: 92 19:27:46 -1264.968227 0.0000 BFGS: 93 19:27:46 -1264.968228 0.0000 BFGS: 94 19:27:46 -1264.968221 0.0000 BFGS: 95 19:27:46 -1264.968211 0.0000 BFGS: 96 19:27:46 -1264.968223 0.0000 BFGS: 97 19:27:46 -1264.968008 0.0001 BFGS: 98 19:27:46 -1264.968228 0.0000 BFGS: 99 19:27:46 -1264.968228 0.0000 BFGS: 100 19:27:46 -1264.968224 0.0000 BFGS: 101 19:27:46 -1264.968225 0.0000 BFGS: 102 19:27:46 -1264.968224 0.0000 BFGS: 103 19:27:46 -1264.968254 0.0000 BFGS: 104 19:27:46 -1264.968219 0.0000 BFGS: 105 19:27:46 -1264.968228 0.0000 BFGS: 106 19:27:46 -1264.968221 0.0000 BFGS: 107 19:27:46 -1264.968237 0.0000 BFGS: 108 19:27:46 -1264.968222 0.0000 BFGS: 109 19:27:46 -1264.968223 0.0000 BFGS: 110 19:27:46 -1264.968224 0.0000 BFGS: 111 19:27:46 -1264.968229 0.0000 BFGS: 112 19:27:46 -1264.968226 0.0000 BFGS: 113 19:27:47 -1264.968227 0.0000 BFGS: 114 19:27:47 -1264.968225 0.0000 BFGS: 115 19:27:47 -1264.968225 0.0000 BFGS: 116 19:27:47 -1264.967998 0.0001 BFGS: 117 19:27:47 -1264.968228 0.0000 BFGS: 118 19:27:47 -1264.968218 0.0000 BFGS: 119 19:27:47 -1264.968216 0.0000 BFGS: 120 19:27:47 -1264.968222 0.0000 BFGS: 121 19:27:47 -1264.968224 0.0000 BFGS: 122 19:27:47 -1264.968218 0.0000 BFGS: 123 19:27:47 -1264.968225 0.0000 BFGS: 124 19:27:47 -1264.968217 0.0000 BFGS: 125 19:27:47 -1264.968224 0.0000 BFGS: 126 19:27:47 -1264.968226 0.0000 BFGS: 127 19:27:47 -1264.968217 0.0000 BFGS: 128 19:27:47 -1264.968224 0.0000 BFGS: 129 19:27:47 -1264.968218 0.0000 BFGS: 130 19:27:47 -1264.968224 0.0000 BFGS: 131 19:27:47 -1264.968005 0.0001 BFGS: 132 19:27:47 -1264.968007 0.0001 BFGS: 133 19:27:47 -1264.968229 0.0000 BFGS: 134 19:27:47 -1264.968217 0.0000 BFGS: 135 19:27:47 -1264.968225 0.0000 BFGS: 136 19:27:47 -1264.967997 0.0001 BFGS: 137 19:27:47 -1264.968221 0.0000 BFGS: 138 19:27:47 -1264.968228 0.0000 BFGS: 139 19:27:47 -1264.968212 0.0000 BFGS: 140 19:27:47 -1264.968227 0.0000 BFGS: 141 19:27:47 -1264.968219 0.0000 BFGS: 142 19:27:47 -1264.968006 0.0001 BFGS: 143 19:27:47 -1264.968002 0.0001 BFGS: 144 19:27:47 -1264.968222 0.0000 BFGS: 145 19:27:47 -1264.968221 0.0000 BFGS: 146 19:27:47 -1264.968006 0.0001 BFGS: 147 19:27:48 -1264.968224 0.0000 BFGS: 148 19:27:48 -1264.968226 0.0000 BFGS: 149 19:27:48 -1264.968226 0.0000 BFGS: 150 19:27:48 -1264.968225 0.0000 BFGS: 151 19:27:48 -1264.968227 0.0000 BFGS: 152 19:27:48 -1264.968219 0.0000 BFGS: 153 19:27:48 -1264.968007 0.0001 BFGS: 154 19:27:48 -1264.968226 0.0000 BFGS: 155 19:27:48 -1264.968216 0.0000 BFGS: 156 19:27:48 -1264.968227 0.0000 BFGS: 157 19:27:48 -1264.968219 0.0000 BFGS: 158 19:27:48 -1264.968227 0.0000 BFGS: 159 19:27:48 -1264.968226 0.0000 BFGS: 160 19:27:48 -1264.968226 0.0000 BFGS: 161 19:27:48 -1264.968216 0.0000 BFGS: 162 19:27:48 -1264.968225 0.0000 BFGS: 163 19:27:48 -1264.968217 0.0000 BFGS: 164 19:27:48 -1264.968231 0.0000 BFGS: 165 19:27:48 -1264.968218 0.0000 BFGS: 166 19:27:48 -1264.968224 0.0000 BFGS: 167 19:27:48 -1264.968218 0.0000 BFGS: 168 19:27:48 -1264.968231 0.0000 BFGS: 169 19:27:48 -1264.968219 0.0000 BFGS: 170 19:27:48 -1264.968225 0.0000 BFGS: 171 19:27:48 -1264.968219 0.0000 BFGS: 172 19:27:48 -1264.968225 0.0000 BFGS: 173 19:27:48 -1264.968218 0.0000 BFGS: 174 19:27:48 -1264.968232 0.0000 BFGS: 175 19:27:48 -1264.968217 0.0000 BFGS: 176 19:27:48 -1264.968223 0.0000 BFGS: 177 19:27:48 -1264.968224 0.0000 BFGS: 178 19:27:49 -1264.968235 0.0000 BFGS: 179 19:27:49 -1264.968226 0.0000 BFGS: 180 19:27:49 -1264.968007 0.0001 BFGS: 181 19:27:49 -1264.968249 0.0000 BFGS: 182 19:27:49 -1264.968244 0.0000 BFGS: 183 19:27:49 -1264.968031 0.0001 BFGS: 184 19:27:49 -1264.968223 0.0000 BFGS: 185 19:27:49 -1264.968212 0.0000 BFGS: 186 19:27:49 -1264.968004 0.0001 BFGS: 187 19:27:49 -1264.968236 0.0000 BFGS: 188 19:27:49 -1264.968030 0.0001 BFGS: 189 19:27:49 -1264.968250 0.0000 BFGS: 190 19:27:49 -1264.968243 0.0000 BFGS: 191 19:27:49 -1264.968245 0.0000 BFGS: 192 19:27:49 -1264.968244 0.0000 BFGS: 193 19:27:49 -1264.968243 0.0000 BFGS: 194 19:27:49 -1264.968225 0.0000 BFGS: 195 19:27:49 -1264.968224 0.0000 BFGS: 196 19:27:49 -1264.968206 0.0000 BFGS: 197 19:27:49 -1264.968216 0.0000 BFGS: 198 19:27:49 -1264.968210 0.0000 BFGS: 199 19:27:49 -1264.968221 0.0000 BFGS: 200 19:27:49 -1264.968226 0.0000 BFGS: 201 19:27:49 -1264.968235 0.0000 BFGS: 202 19:27:49 -1264.968231 0.0000 BFGS: 203 19:27:49 -1264.968034 0.0001 BFGS: 204 19:27:49 -1264.968225 0.0000 BFGS: 205 19:27:49 -1264.968234 0.0000 BFGS: 206 19:27:49 -1264.968239 0.0000 BFGS: 207 19:27:49 -1264.968238 0.0000 BFGS: 208 19:27:49 -1264.968252 0.0000 BFGS: 209 19:27:49 -1264.968240 0.0000 BFGS: 210 19:27:49 -1264.968250 0.0000 BFGS: 211 19:27:50 -1264.968025 0.0001 BFGS: 212 19:27:50 -1264.968237 0.0000 BFGS: 213 19:27:50 -1264.968211 0.0000 BFGS: 214 19:27:50 -1264.968213 0.0000 BFGS: 215 19:27:50 -1264.968242 0.0000 BFGS: 216 19:27:50 -1264.968239 0.0000 BFGS: 217 19:27:50 -1264.968009 0.0001 BFGS: 218 19:27:50 -1264.968241 0.0000 BFGS: 219 19:27:50 -1264.968218 0.0000 BFGS: 220 19:27:50 -1264.968241 0.0000 BFGS: 221 19:27:50 -1264.968230 0.0000 BFGS: 222 19:27:50 -1264.968233 0.0000 BFGS: 223 19:27:50 -1264.968219 0.0000 BFGS: 224 19:27:50 -1264.968241 0.0000 BFGS: 225 19:27:50 -1264.968233 0.0000 BFGS: 226 19:27:50 -1264.968231 0.0000 BFGS: 227 19:27:50 -1264.968221 0.0000 BFGS: 228 19:27:50 -1264.968225 0.0000 BFGS: 229 19:27:50 -1264.968233 0.0000 BFGS: 230 19:27:50 -1264.968014 0.0001 BFGS: 231 19:27:50 -1264.968224 0.0000 BFGS: 232 19:27:50 -1264.968224 0.0000 BFGS: 233 19:27:50 -1264.968241 0.0000 BFGS: 234 19:27:50 -1264.968231 0.0000 BFGS: 235 19:27:50 -1264.968245 0.0000 BFGS: 236 19:27:50 -1264.968016 0.0001 BFGS: 237 19:27:50 -1264.968240 0.0000 BFGS: 238 19:27:50 -1264.968234 0.0000 BFGS: 239 19:27:50 -1264.968246 0.0000 BFGS: 240 19:27:50 -1264.968250 0.0000 BFGS: 241 19:27:50 -1264.968252 0.0000 BFGS: 242 19:27:50 -1264.968247 0.0000 BFGS: 243 19:27:51 -1264.968240 0.0000 BFGS: 244 19:27:51 -1264.968246 0.0000 BFGS: 245 19:27:51 -1264.968253 0.0000 BFGS: 246 19:27:51 -1264.968249 0.0000 BFGS: 247 19:27:51 -1264.968252 0.0000 BFGS: 248 19:27:51 -1264.968030 0.0001 BFGS: 249 19:27:51 -1264.968245 0.0000 BFGS: 250 19:27:51 -1264.968245 0.0000 BFGS: 251 19:27:51 -1264.968249 0.0000 BFGS: 252 19:27:51 -1264.968245 0.0000 BFGS: 253 19:27:51 -1264.968246 0.0000 BFGS: 254 19:27:51 -1264.968246 0.0000 BFGS: 255 19:27:51 -1264.968245 0.0000 BFGS: 256 19:27:51 -1264.968245 0.0000 BFGS: 257 19:27:51 -1264.968243 0.0000 BFGS: 258 19:27:51 -1264.968246 0.0000 BFGS: 259 19:27:51 -1264.968243 0.0000 BFGS: 260 19:27:51 -1264.968246 0.0000 BFGS: 261 19:27:51 -1264.968244 0.0000 BFGS: 262 19:27:51 -1264.968245 0.0000 BFGS: 263 19:27:51 -1264.968247 0.0000 BFGS: 264 19:27:51 -1264.968243 0.0000 BFGS: 265 19:27:51 -1264.968240 0.0000 BFGS: 266 19:27:51 -1264.968245 0.0000 BFGS: 267 19:27:51 -1264.968243 0.0000 BFGS: 268 19:27:51 -1264.968023 0.0001 BFGS: 269 19:27:51 -1264.968240 0.0000 BFGS: 270 19:27:51 -1264.968241 0.0000 BFGS: 271 19:27:51 -1264.968244 0.0000 BFGS: 272 19:27:51 -1264.968245 0.0000 BFGS: 273 19:27:52 -1264.968249 0.0000 BFGS: 274 19:27:52 -1264.968245 0.0000 BFGS: 275 19:27:52 -1264.968249 0.0000 BFGS: 276 19:27:52 -1264.968246 0.0000 BFGS: 277 19:27:52 -1264.968023 0.0001 BFGS: 278 19:27:52 -1264.968240 0.0000 BFGS: 279 19:27:52 -1264.968243 0.0000 BFGS: 280 19:27:52 -1264.968241 0.0000 BFGS: 281 19:27:52 -1264.968022 0.0001 BFGS: 282 19:27:52 -1264.968239 0.0000 BFGS: 283 19:27:52 -1264.968241 0.0000 BFGS: 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0.0000 BFGS: 310 19:27:53 -1264.968248 0.0000 BFGS: 311 19:27:53 -1264.968244 0.0000 BFGS: 312 19:27:53 -1264.968251 0.0000 BFGS: 313 19:27:53 -1264.968251 0.0000 BFGS: 314 19:27:53 -1264.968251 0.0000 BFGS: 315 19:27:53 -1264.968250 0.0000 BFGS: 316 19:27:53 -1264.968251 0.0000 BFGS: 317 19:27:53 -1264.968251 0.0000 BFGS: 318 19:27:53 -1264.968250 0.0000 BFGS: 319 19:27:53 -1264.968248 0.0000 BFGS: 320 19:27:53 -1264.968023 0.0001 BFGS: 321 19:27:53 -1264.968244 0.0000 BFGS: 322 19:27:53 -1264.968247 0.0000 BFGS: 323 19:27:53 -1264.968031 0.0001 BFGS: 324 19:27:53 -1264.968242 0.0000 BFGS: 325 19:27:53 -1264.968247 0.0000 BFGS: 326 19:27:53 -1264.968249 0.0000 BFGS: 327 19:27:53 -1264.968032 0.0001 BFGS: 328 19:27:53 -1264.968242 0.0000 BFGS: 329 19:27:53 -1264.968249 0.0000 BFGS: 330 19:27:53 -1264.968247 0.0000 BFGS: 331 19:27:53 -1264.968240 0.0000 BFGS: 332 19:27:53 -1264.968246 0.0000 BFGS: 333 19:27:53 -1264.968246 0.0000 BFGS: 334 19:27:53 -1264.968249 0.0000 BFGS: 335 19:27:54 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-1264.968237 0.0000 BFGS: 9853 19:32:50 -1264.968233 0.0000 BFGS: 9854 19:32:50 -1264.968022 0.0001 BFGS: 9855 19:32:50 -1264.968013 0.0001 BFGS: 9856 19:32:50 -1264.968232 0.0000 BFGS: 9857 19:32:50 -1264.968018 0.0001 BFGS: 9858 19:32:50 -1264.968232 0.0000 BFGS: 9859 19:32:50 -1264.968237 0.0000 BFGS: 9860 19:32:50 -1264.968232 0.0000 BFGS: 9861 19:32:50 -1264.968237 0.0000 BFGS: 9862 19:32:50 -1264.968233 0.0000 BFGS: 9863 19:32:50 -1264.968237 0.0000 BFGS: 9864 19:32:50 -1264.968022 0.0001 BFGS: 9865 19:32:50 -1264.968237 0.0000 BFGS: 9866 19:32:50 -1264.968237 0.0000 BFGS: 9867 19:32:51 -1264.968235 0.0000 BFGS: 9868 19:32:51 -1264.968233 0.0000 BFGS: 9869 19:32:51 -1264.968013 0.0001 BFGS: 9870 19:32:51 -1264.968232 0.0000 BFGS: 9871 19:32:51 -1264.968234 0.0000 BFGS: 9872 19:32:51 -1264.968232 0.0000 BFGS: 9873 19:32:51 -1264.968229 0.0000 BFGS: 9874 19:32:51 -1264.968233 0.0000 BFGS: 9875 19:32:51 -1264.968232 0.0000 BFGS: 9876 19:32:51 -1264.968229 0.0000 BFGS: 9877 19:32:51 -1264.968013 0.0001 BFGS: 9878 19:32:51 -1264.968234 0.0000 BFGS: 9879 19:32:51 -1264.968233 0.0000 BFGS: 9880 19:32:51 -1264.968232 0.0000 BFGS: 9881 19:32:51 -1264.968232 0.0000 BFGS: 9882 19:32:51 -1264.968237 0.0000 BFGS: 9883 19:32:51 -1264.968230 0.0000 BFGS: 9884 19:32:51 -1264.968232 0.0000 BFGS: 9885 19:32:51 -1264.968232 0.0000 BFGS: 9886 19:32:51 -1264.968232 0.0000 BFGS: 9887 19:32:51 -1264.968232 0.0000 BFGS: 9888 19:32:51 -1264.968018 0.0001 BFGS: 9889 19:32:51 -1264.968234 0.0000 BFGS: 9890 19:32:51 -1264.968237 0.0000 BFGS: 9891 19:32:51 -1264.968233 0.0000 BFGS: 9892 19:32:51 -1264.968018 0.0001 BFGS: 9893 19:32:51 -1264.968232 0.0000 BFGS: 9894 19:32:51 -1264.968229 0.0000 BFGS: 9895 19:32:51 -1264.968019 0.0001 BFGS: 9896 19:32:51 -1264.968225 0.0000 BFGS: 9897 19:32:51 -1264.968233 0.0000 BFGS: 9898 19:32:51 -1264.968232 0.0000 BFGS: 9899 19:32:52 -1264.968237 0.0000 BFGS: 9900 19:32:52 -1264.968232 0.0000 BFGS: 9901 19:32:52 -1264.968237 0.0000 BFGS: 9902 19:32:52 -1264.968233 0.0000 BFGS: 9903 19:32:52 -1264.968237 0.0000 BFGS: 9904 19:32:52 -1264.968233 0.0000 BFGS: 9905 19:32:52 -1264.968241 0.0000 BFGS: 9906 19:32:52 -1264.968242 0.0000 BFGS: 9907 19:32:52 -1264.968246 0.0000 BFGS: 9908 19:32:52 -1264.968023 0.0001 BFGS: 9909 19:32:52 -1264.968234 0.0000 BFGS: 9910 19:32:52 -1264.968232 0.0000 BFGS: 9911 19:32:52 -1264.968237 0.0000 BFGS: 9912 19:32:52 -1264.968233 0.0000 BFGS: 9913 19:32:52 -1264.968241 0.0000 BFGS: 9914 19:32:52 -1264.968237 0.0000 BFGS: 9915 19:32:52 -1264.968247 0.0000 BFGS: 9916 19:32:52 -1264.968242 0.0000 BFGS: 9917 19:32:52 -1264.968244 0.0000 BFGS: 9918 19:32:52 -1264.968236 0.0000 BFGS: 9919 19:32:52 -1264.968232 0.0000 BFGS: 9920 19:32:52 -1264.968237 0.0000 BFGS: 9921 19:32:52 -1264.968240 0.0000 BFGS: 9922 19:32:52 -1264.968234 0.0000 BFGS: 9923 19:32:52 -1264.968230 0.0000 BFGS: 9924 19:32:52 -1264.968012 0.0001 BFGS: 9925 19:32:52 -1264.968232 0.0000 BFGS: 9926 19:32:52 -1264.968232 0.0000 BFGS: 9927 19:32:52 -1264.968232 0.0000 BFGS: 9928 19:32:52 -1264.968232 0.0000 BFGS: 9929 19:32:52 -1264.968013 0.0001 BFGS: 9930 19:32:52 -1264.968232 0.0000 BFGS: 9931 19:32:53 -1264.968232 0.0000 BFGS: 9932 19:32:53 -1264.968237 0.0000 BFGS: 9933 19:32:53 -1264.968013 0.0001 BFGS: 9934 19:32:53 -1264.968232 0.0000 BFGS: 9935 19:32:53 -1264.968237 0.0000 BFGS: 9936 19:32:53 -1264.968233 0.0000 BFGS: 9937 19:32:53 -1264.968237 0.0000 BFGS: 9938 19:32:53 -1264.968237 0.0000 BFGS: 9939 19:32:53 -1264.968027 0.0001 BFGS: 9940 19:32:53 -1264.968232 0.0000 BFGS: 9941 19:32:53 -1264.968237 0.0000 BFGS: 9942 19:32:53 -1264.968242 0.0000 BFGS: 9943 19:32:53 -1264.968246 0.0000 BFGS: 9944 19:32:53 -1264.968241 0.0000 BFGS: 9945 19:32:53 -1264.968243 0.0000 BFGS: 9946 19:32:53 -1264.968244 0.0000 BFGS: 9947 19:32:53 -1264.968238 0.0000 BFGS: 9948 19:32:53 -1264.968242 0.0000 BFGS: 9949 19:32:53 -1264.968034 0.0001 BFGS: 9950 19:32:53 -1264.968230 0.0000 BFGS: 9951 19:32:53 -1264.968232 0.0000 BFGS: 9952 19:32:53 -1264.968232 0.0000 BFGS: 9953 19:32:53 -1264.968237 0.0000 BFGS: 9954 19:32:53 -1264.968233 0.0000 BFGS: 9955 19:32:53 -1264.968234 0.0000 BFGS: 9956 19:32:53 -1264.968231 0.0000 BFGS: 9957 19:32:53 -1264.968014 0.0001 BFGS: 9958 19:32:53 -1264.968230 0.0000 BFGS: 9959 19:32:53 -1264.968234 0.0000 BFGS: 9960 19:32:53 -1264.968234 0.0000 BFGS: 9961 19:32:53 -1264.968233 0.0000 BFGS: 9962 19:32:54 -1264.968233 0.0000 BFGS: 9963 19:32:54 -1264.968232 0.0000 BFGS: 9964 19:32:54 -1264.968232 0.0000 BFGS: 9965 19:32:54 -1264.968013 0.0001 BFGS: 9966 19:32:54 -1264.968232 0.0000 BFGS: 9967 19:32:54 -1264.968232 0.0000 BFGS: 9968 19:32:54 -1264.968237 0.0000 BFGS: 9969 19:32:54 -1264.968013 0.0001 BFGS: 9970 19:32:54 -1264.968232 0.0000 BFGS: 9971 19:32:54 -1264.968234 0.0000 BFGS: 9972 19:32:54 -1264.968234 0.0000 BFGS: 9973 19:32:54 -1264.968232 0.0000 BFGS: 9974 19:32:54 -1264.968237 0.0000 BFGS: 9975 19:32:54 -1264.968230 0.0000 BFGS: 9976 19:32:54 -1264.968232 0.0000 BFGS: 9977 19:32:54 -1264.968232 0.0000 BFGS: 9978 19:32:54 -1264.968232 0.0000 BFGS: 9979 19:32:54 -1264.968232 0.0000 BFGS: 9980 19:32:54 -1264.968237 0.0000 BFGS: 9981 19:32:54 -1264.968238 0.0000 BFGS: 9982 19:32:54 -1264.968241 0.0000 BFGS: 9983 19:32:54 -1264.968237 0.0000 BFGS: 9984 19:32:54 -1264.968245 0.0000 BFGS: 9985 19:32:54 -1264.968238 0.0000 BFGS: 9986 19:32:54 -1264.968242 0.0000 BFGS: 9987 19:32:54 -1264.968237 0.0000 BFGS: 9988 19:32:54 -1264.968023 0.0001 BFGS: 9989 19:32:54 -1264.968242 0.0000 BFGS: 9990 19:32:54 -1264.968241 0.0000 BFGS: 9991 19:32:54 -1264.968242 0.0000 BFGS: 9992 19:32:54 -1264.968243 0.0000 BFGS: 9993 19:32:54 -1264.968242 0.0000 BFGS: 9994 19:32:55 -1264.968242 0.0000 BFGS: 9995 19:32:55 -1264.968247 0.0000 BFGS: 9996 19:32:55 -1264.968243 0.0000 BFGS: 9997 19:32:55 -1264.968247 0.0000 BFGS: 9998 19:32:55 -1264.968244 0.0000 BFGS: 9999 19:32:55 -1264.968248 0.0000 BFGS: 10000 19:32:55 -1264.968249 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.2649702749666764e-07 eV/Angstrom Maximum stress component: 1.6703587628074986e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.06143204e-02 7.93492378e-30 1.91424648e-31] [9.49385680e-01 7.48772255e-30 7.95516641e-17] [1.99385680e-01 2.50000000e-01 2.50000000e-01] [3.00614320e-01 2.50000000e-01 2.50000000e-01] [5.06143204e-02 5.00000000e-01 5.00000000e-01] [9.49385680e-01 5.00000000e-01 5.00000000e-01] [1.99385680e-01 7.50000000e-01 7.50000000e-01] [3.00614320e-01 7.50000000e-01 7.50000000e-01] [5.50614320e-01 7.53086290e-30 5.00000000e-01] [4.49385680e-01 7.52816681e-30 5.00000000e-01] [6.99385680e-01 2.50000000e-01 7.50000000e-01] [8.00614320e-01 2.50000000e-01 7.50000000e-01] [5.50614320e-01 5.00000000e-01 0.00000000e+00] [4.49385680e-01 5.00000000e-01 7.95516641e-17] [6.99385680e-01 7.50000000e-01 2.50000000e-01] [8.00614320e-01 7.50000000e-01 2.50000000e-01] [6.62636235e-01 6.35672490e-30 7.95516641e-17] [3.37363765e-01 6.21728772e-30 1.06232270e-31] [5.87363765e-01 2.50000000e-01 2.50000000e-01] [9.12636235e-01 2.50000000e-01 2.50000000e-01] [6.62636235e-01 5.00000000e-01 5.00000000e-01] [3.37363765e-01 5.00000000e-01 5.00000000e-01] [5.87363765e-01 7.50000000e-01 7.50000000e-01] [9.12636235e-01 7.50000000e-01 7.50000000e-01] [1.62636235e-01 6.00774640e-30 5.00000000e-01] [8.37363765e-01 6.20881338e-30 5.00000000e-01] [8.73637655e-02 2.50000000e-01 7.50000000e-01] [4.12636235e-01 2.50000000e-01 7.50000000e-01] [1.62636235e-01 5.00000000e-01 7.95516641e-17] [8.37363765e-01 5.00000000e-01 0.00000000e+00] [8.73637655e-02 7.50000000e-01 2.50000000e-01] [4.12636235e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.87086091e-01 0.00000000e+00] [1.00000000e+00 2.12913909e-01 7.95516641e-17] [2.50000000e-01 4.62913909e-01 2.50000000e-01] [2.50000000e-01 3.70860910e-02 2.50000000e-01] [1.00000000e+00 2.87086091e-01 5.00000000e-01] [1.00000000e+00 7.12913909e-01 5.00000000e-01] [2.50000000e-01 9.62913909e-01 7.50000000e-01] [2.50000000e-01 5.37086091e-01 7.50000000e-01] [5.00000000e-01 7.87086091e-01 5.00000000e-01] [5.00000000e-01 2.12913909e-01 5.00000000e-01] [7.50000000e-01 4.62913909e-01 7.50000000e-01] [7.50000000e-01 3.70860910e-02 7.50000000e-01] [5.00000000e-01 2.87086091e-01 0.00000000e+00] [5.00000000e-01 7.12913909e-01 7.95516641e-17] [7.50000000e-01 9.62913909e-01 2.50000000e-01] [7.50000000e-01 5.37086091e-01 2.50000000e-01] [1.83964817e-01 4.01673133e-01 2.17485049e-01] [8.16035183e-01 5.98326867e-01 2.17485049e-01] [8.16035183e-01 4.01673133e-01 7.82514951e-01] [1.83964817e-01 5.98326867e-01 7.82514951e-01] [6.60351832e-02 8.48326867e-01 3.25149512e-02] [4.33964817e-01 6.51673133e-01 3.25149512e-02] [4.33964817e-01 8.48326867e-01 4.67485049e-01] [6.60351832e-02 6.51673133e-01 4.67485049e-01] [1.83964817e-01 9.01673133e-01 7.17485049e-01] [8.16035183e-01 9.83268669e-02 7.17485049e-01] [8.16035183e-01 9.01673133e-01 2.82514951e-01] [1.83964817e-01 9.83268669e-02 2.82514951e-01] [6.60351832e-02 3.48326867e-01 5.32514951e-01] [4.33964817e-01 1.51673133e-01 5.32514951e-01] [4.33964817e-01 3.48326867e-01 9.67485049e-01] [6.60351832e-02 1.51673133e-01 9.67485049e-01] [6.83964817e-01 4.01673133e-01 7.17485049e-01] [3.16035183e-01 5.98326867e-01 7.17485049e-01] [3.16035183e-01 4.01673133e-01 2.82514951e-01] [6.83964817e-01 5.98326867e-01 2.82514951e-01] [5.66035183e-01 8.48326867e-01 5.32514951e-01] [9.33964817e-01 6.51673133e-01 5.32514951e-01] [9.33964817e-01 8.48326867e-01 9.67485049e-01] [5.66035183e-01 6.51673133e-01 9.67485049e-01] [6.83964817e-01 9.01673133e-01 2.17485049e-01] [3.16035183e-01 9.83268669e-02 2.17485049e-01] [3.16035183e-01 9.01673133e-01 7.82514951e-01] [6.83964817e-01 9.83268669e-02 7.82514951e-01] [5.66035183e-01 3.48326867e-01 3.25149512e-02] [9.33964817e-01 1.51673133e-01 3.25149512e-02] [9.33964817e-01 3.48326867e-01 4.67485049e-01] [5.66035183e-01 1.51673133e-01 4.67485049e-01]] cellpar = Cell([23.356071247001335, 10.300068915668222, 5.5400459127178]) forces = [[-9.65984466e-24 0.00000000e+00 0.00000000e+00] [ 2.41496117e-24 0.00000000e+00 0.00000000e+00] [-7.24488350e-24 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.41496117e-24 0.00000000e+00 0.00000000e+00] [-2.41496117e-24 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.65984466e-24 0.00000000e+00 0.00000000e+00] [-1.20748058e-23 0.00000000e+00 0.00000000e+00] [ 7.24488350e-24 0.00000000e+00 0.00000000e+00] [ 4.82992233e-24 0.00000000e+00 0.00000000e+00] [-4.82992233e-24 0.00000000e+00 0.00000000e+00] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 -8.17145727e-24 2.35820373e-23] [ 2.85976608e-07 -1.27119520e-23 -1.72443631e-23] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 8.17145727e-24 -2.35820324e-23] [ 2.85976608e-07 1.27119520e-23 1.72443697e-23] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 -1.27119520e-23 1.72443653e-23] [ 2.85976608e-07 -8.17145727e-24 -2.35820368e-23] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 1.27119520e-23 -1.72443653e-23] [ 2.85976608e-07 8.17145727e-24 2.35820346e-23] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 -4.74225463e-24 2.88802830e-23] [-3.58120245e-07 -9.30949388e-24 -9.83314527e-24] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 4.74224650e-24 -2.88803005e-23] [-3.58120245e-07 9.30947357e-24 9.83316275e-24] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 -9.30950607e-24 9.83316275e-24] [-3.58120245e-07 -4.74224650e-24 -2.88802830e-23] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 9.30948576e-24 -9.83313653e-24] [-3.58120245e-07 4.74225463e-24 2.88802830e-23] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [-5.08705732e-26 -2.15423609e-07 -3.48308845e-23] [-1.54426552e-25 2.15423609e-07 -7.23775091e-25] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [-1.54417340e-25 -2.15423609e-07 7.23787109e-25] [-5.08751794e-26 2.15423609e-07 3.48308922e-23] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [ 5.08751794e-26 -2.15423609e-07 3.48308835e-23] [ 1.54435764e-25 2.15423609e-07 7.23778369e-25] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [ 1.54428855e-25 -2.15423609e-07 -7.23781647e-25] [ 5.08705732e-26 2.15423609e-07 -3.48308867e-23] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07]] stress = [ 1.47830678e-08 -1.67035876e-08 -1.59188925e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.176752597114088 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 19:33:28 -1297.345148 0.9527 BFGS: 1 19:33:28 -1297.762631 0.4395 BFGS: 2 19:33:28 -1297.923553 0.4035 BFGS: 3 19:33:28 -1298.007931 0.3417 BFGS: 4 19:33:28 -1298.076131 0.3600 BFGS: 5 19:33:28 -1298.101509 0.4049 BFGS: 6 19:33:28 -1298.112199 0.4092 BFGS: 7 19:33:28 -1298.122710 0.3979 BFGS: 8 19:33:28 -1298.130983 0.3799 BFGS: 9 19:33:28 -1298.143477 0.3554 BFGS: 10 19:33:28 -1298.157483 0.3385 BFGS: 11 19:33:28 -1298.173293 0.3257 BFGS: 12 19:33:28 -1298.186962 0.3154 BFGS: 13 19:33:28 -1298.204190 0.3064 BFGS: 14 19:33:28 -1298.219212 0.2984 BFGS: 15 19:33:28 -1298.234072 0.2911 BFGS: 16 19:33:28 -1298.252482 0.2843 BFGS: 17 19:33:28 -1298.270723 0.2780 BFGS: 18 19:33:28 -1298.289127 0.2720 BFGS: 19 19:33:28 -1298.307406 0.2663 BFGS: 20 19:33:28 -1298.325174 0.2608 BFGS: 21 19:33:28 -1298.343185 0.2554 BFGS: 22 19:33:28 -1298.360954 0.2503 BFGS: 23 19:33:28 -1298.378253 0.2452 BFGS: 24 19:33:28 -1298.392468 0.2403 BFGS: 25 19:33:28 -1298.409393 0.2354 BFGS: 26 19:33:28 -1298.425690 0.2305 BFGS: 27 19:33:28 -1298.441819 0.2256 BFGS: 28 19:33:28 -1298.453943 0.2210 BFGS: 29 19:33:28 -1298.469120 0.2162 BFGS: 30 19:33:29 -1298.481046 0.2114 BFGS: 31 19:33:29 -1298.492437 0.2067 BFGS: 32 19:33:29 -1298.506413 0.2019 BFGS: 33 19:33:29 -1298.519905 0.1971 BFGS: 34 19:33:29 -1298.532902 0.1923 BFGS: 35 19:33:29 -1298.545676 0.1875 BFGS: 36 19:33:29 -1298.554686 0.1828 BFGS: 37 19:33:29 -1298.566151 0.1779 BFGS: 38 19:33:29 -1298.571534 0.1735 BFGS: 39 19:33:29 -1298.582377 0.1686 BFGS: 40 19:33:29 -1298.592938 0.1638 BFGS: 41 19:33:29 -1298.602729 0.1589 BFGS: 42 19:33:29 -1298.612147 0.1540 BFGS: 43 19:33:29 -1298.621284 0.1491 BFGS: 44 19:33:29 -1298.626668 0.1443 BFGS: 45 19:33:29 -1298.634994 0.1394 BFGS: 46 19:33:29 -1298.642595 0.1344 BFGS: 47 19:33:29 -1298.650029 0.1295 BFGS: 48 19:33:29 -1298.656850 0.1245 BFGS: 49 19:33:29 -1298.660150 0.1197 BFGS: 50 19:33:29 -1298.666235 0.1148 BFGS: 51 19:33:29 -1298.671711 0.1097 BFGS: 52 19:33:29 -1298.676660 0.1047 BFGS: 53 19:33:29 -1298.678502 0.0999 BFGS: 54 19:33:29 -1298.682643 0.0948 BFGS: 55 19:33:29 -1298.675521 0.0927 BFGS: 56 19:33:29 -1298.678931 0.0969 BFGS: 57 19:33:29 -1298.681530 0.1011 BFGS: 58 19:33:29 -1298.684426 0.1051 BFGS: 59 19:33:29 -1298.686578 0.1091 BFGS: 60 19:33:29 -1298.688275 0.1129 BFGS: 61 19:33:29 -1298.689917 0.1166 BFGS: 62 19:33:29 -1298.691118 0.1202 BFGS: 63 19:33:30 -1298.692200 0.1234 BFGS: 64 19:33:30 -1298.689974 0.1263 BFGS: 65 19:33:30 -1298.690850 0.1286 BFGS: 66 19:33:30 -1298.691837 0.1302 BFGS: 67 19:33:30 -1298.693330 0.1306 BFGS: 68 19:33:30 -1298.694704 0.1298 BFGS: 69 19:33:30 -1298.697348 0.1276 BFGS: 70 19:33:30 -1298.700714 0.1238 BFGS: 71 19:33:30 -1298.704810 0.1183 BFGS: 72 19:33:30 -1298.709802 0.1107 BFGS: 73 19:33:30 -1298.715703 0.1004 BFGS: 74 19:33:30 -1298.722187 0.0878 BFGS: 75 19:33:30 -1298.727857 0.0750 BFGS: 76 19:33:30 -1298.732914 0.0622 BFGS: 77 19:33:30 -1298.737215 0.0493 BFGS: 78 19:33:30 -1298.743599 0.0379 BFGS: 79 19:33:30 -1298.746507 0.0341 BFGS: 80 19:33:30 -1298.749739 0.0305 BFGS: 81 19:33:30 -1298.751172 0.0271 BFGS: 82 19:33:30 -1298.751972 0.0242 BFGS: 83 19:33:30 -1298.752056 0.0245 BFGS: 84 19:33:30 -1298.752184 0.0263 BFGS: 85 19:33:30 -1298.752241 0.0273 BFGS: 86 19:33:30 -1298.752307 0.0291 BFGS: 87 19:33:30 -1298.752450 0.0312 BFGS: 88 19:33:30 -1298.752584 0.0337 BFGS: 89 19:33:30 -1298.752736 0.0351 BFGS: 90 19:33:30 -1298.753052 0.0350 BFGS: 91 19:33:30 -1298.753468 0.0336 BFGS: 92 19:33:30 -1298.754156 0.0309 BFGS: 93 19:33:30 -1298.755347 0.0325 BFGS: 94 19:33:30 -1298.756368 0.0347 BFGS: 95 19:33:30 -1298.760446 0.0359 BFGS: 96 19:33:30 -1298.761530 0.0364 BFGS: 97 19:33:31 -1298.763017 0.0363 BFGS: 98 19:33:31 -1298.767132 0.0356 BFGS: 99 19:33:31 -1298.768322 0.0346 BFGS: 100 19:33:31 -1298.769561 0.0331 BFGS: 101 19:33:31 -1298.781573 0.0314 BFGS: 102 19:33:31 -1298.782611 0.0296 BFGS: 103 19:33:31 -1298.780757 0.0277 BFGS: 104 19:33:31 -1298.781860 0.0253 BFGS: 105 19:33:31 -1298.783166 0.0227 BFGS: 106 19:33:31 -1298.784005 0.0199 BFGS: 107 19:33:31 -1298.784751 0.0171 BFGS: 108 19:33:31 -1298.784989 0.0141 BFGS: 109 19:33:31 -1298.785533 0.0110 BFGS: 110 19:33:31 -1298.785952 0.0078 BFGS: 111 19:33:31 -1298.786195 0.0044 BFGS: 112 19:33:31 -1298.789030 0.0009 BFGS: 113 19:33:31 -1298.789150 0.0005 BFGS: 114 19:33:31 -1298.789145 0.0003 BFGS: 115 19:33:31 -1298.789152 0.0000 BFGS: 116 19:33:31 -1298.789150 0.0000 BFGS: 117 19:33:31 -1298.789139 0.0000 BFGS: 118 19:33:31 -1298.789049 0.0000 BFGS: 119 19:33:31 -1298.789132 0.0001 BFGS: 120 19:33:31 -1298.789176 0.0000 BFGS: 121 19:33:31 -1298.789162 0.0000 BFGS: 122 19:33:31 -1298.789171 0.0000 BFGS: 123 19:33:31 -1298.789162 0.0000 BFGS: 124 19:33:31 -1298.789161 0.0000 BFGS: 125 19:33:31 -1298.789074 0.0000 BFGS: 126 19:33:31 -1298.789159 0.0000 BFGS: 127 19:33:31 -1298.789140 0.0000 BFGS: 128 19:33:31 -1298.789162 0.0000 BFGS: 129 19:33:31 -1298.789145 0.0000 BFGS: 130 19:33:31 -1298.789160 0.0000 BFGS: 131 19:33:32 -1298.789152 0.0000 BFGS: 132 19:33:32 -1298.789145 0.0000 BFGS: 133 19:33:32 -1298.789042 0.0001 BFGS: 134 19:33:32 -1298.789173 0.0000 BFGS: 135 19:33:32 -1298.789169 0.0000 BFGS: 136 19:33:32 -1298.789164 0.0000 BFGS: 137 19:33:32 -1298.789166 0.0000 BFGS: 138 19:33:32 -1298.789172 0.0000 BFGS: 139 19:33:32 -1298.789062 0.0001 BFGS: 140 19:33:32 -1298.789155 0.0002 BFGS: 141 19:33:32 -1298.789147 0.0000 BFGS: 142 19:33:32 -1298.789154 0.0000 BFGS: 143 19:33:32 -1298.789153 0.0000 BFGS: 144 19:33:32 -1298.789170 0.0000 BFGS: 145 19:33:32 -1298.789181 0.0000 BFGS: 146 19:33:32 -1298.789062 0.0000 BFGS: 147 19:33:32 -1298.789172 0.0000 BFGS: 148 19:33:32 -1298.789173 0.0000 BFGS: 149 19:33:32 -1298.789174 0.0000 BFGS: 150 19:33:32 -1298.789063 0.0000 BFGS: 151 19:33:32 -1298.789166 0.0000 BFGS: 152 19:33:32 -1298.789054 0.0000 BFGS: 153 19:33:32 -1298.789175 0.0000 BFGS: 154 19:33:32 -1298.789179 0.0000 BFGS: 155 19:33:32 -1298.789168 0.0000 BFGS: 156 19:33:32 -1298.789169 0.0000 BFGS: 157 19:33:32 -1298.789173 0.0000 BFGS: 158 19:33:32 -1298.789174 0.0000 BFGS: 159 19:33:32 -1298.789174 0.0000 BFGS: 160 19:33:32 -1298.789169 0.0000 BFGS: 161 19:33:32 -1298.789059 0.0000 BFGS: 162 19:33:32 -1298.789050 0.0000 BFGS: 163 19:33:32 -1298.789174 0.0000 BFGS: 164 19:33:33 -1298.789172 0.0000 BFGS: 165 19:33:33 -1298.789175 0.0000 BFGS: 166 19:33:33 -1298.789175 0.0000 BFGS: 167 19:33:33 -1298.789060 0.0000 BFGS: 168 19:33:33 -1298.789176 0.0000 BFGS: 169 19:33:33 -1298.789173 0.0000 BFGS: 170 19:33:33 -1298.789172 0.0000 BFGS: 171 19:33:33 -1298.789057 0.0000 BFGS: 172 19:33:33 -1298.789175 0.0000 BFGS: 173 19:33:33 -1298.789061 0.0000 BFGS: 174 19:33:33 -1298.789179 0.0000 BFGS: 175 19:33:33 -1298.789176 0.0000 BFGS: 176 19:33:33 -1298.789172 0.0000 BFGS: 177 19:33:33 -1298.789172 0.0000 BFGS: 178 19:33:33 -1298.789057 0.0000 BFGS: 179 19:33:33 -1298.789061 0.0000 BFGS: 180 19:33:33 -1298.789066 0.0000 BFGS: 181 19:33:33 -1298.789175 0.0000 BFGS: 182 19:33:33 -1298.789061 0.0000 BFGS: 183 19:33:33 -1298.789176 0.0000 BFGS: 184 19:33:33 -1298.789172 0.0000 BFGS: 185 19:33:33 -1298.789172 0.0000 BFGS: 186 19:33:33 -1298.789171 0.0000 BFGS: 187 19:33:33 -1298.789171 0.0000 BFGS: 188 19:33:33 -1298.789056 0.0000 BFGS: 189 19:33:33 -1298.789176 0.0000 BFGS: 190 19:33:33 -1298.789177 0.0000 BFGS: 191 19:33:33 -1298.789172 0.0000 BFGS: 192 19:33:33 -1298.789172 0.0000 BFGS: 193 19:33:33 -1298.789172 0.0000 BFGS: 194 19:33:33 -1298.789172 0.0000 BFGS: 195 19:33:33 -1298.789171 0.0000 BFGS: 196 19:33:33 -1298.789056 0.0000 BFGS: 197 19:33:33 -1298.789177 0.0000 BFGS: 198 19:33:34 -1298.789172 0.0000 BFGS: 199 19:33:34 -1298.789172 0.0000 BFGS: 200 19:33:34 -1298.789176 0.0000 BFGS: 201 19:33:34 -1298.789172 0.0000 BFGS: 202 19:33:34 -1298.789172 0.0000 BFGS: 203 19:33:34 -1298.789171 0.0000 BFGS: 204 19:33:34 -1298.789171 0.0000 BFGS: 205 19:33:34 -1298.789166 0.0000 BFGS: 206 19:33:34 -1298.789171 0.0000 BFGS: 207 19:33:34 -1298.789056 0.0000 BFGS: 208 19:33:34 -1298.789181 0.0000 BFGS: 209 19:33:34 -1298.789172 0.0000 BFGS: 210 19:33:34 -1298.789176 0.0000 BFGS: 211 19:33:34 -1298.789172 0.0000 BFGS: 212 19:33:34 -1298.789172 0.0000 BFGS: 213 19:33:34 -1298.789171 0.0000 BFGS: 214 19:33:34 -1298.789171 0.0000 BFGS: 215 19:33:34 -1298.789171 0.0000 BFGS: 216 19:33:34 -1298.789166 0.0000 BFGS: 217 19:33:34 -1298.789171 0.0000 BFGS: 218 19:33:34 -1298.789171 0.0000 BFGS: 219 19:33:34 -1298.789171 0.0000 BFGS: 220 19:33:34 -1298.789171 0.0000 BFGS: 221 19:33:34 -1298.789166 0.0000 BFGS: 222 19:33:34 -1298.789061 0.0000 BFGS: 223 19:33:34 -1298.789181 0.0000 BFGS: 224 19:33:34 -1298.789177 0.0000 BFGS: 225 19:33:34 -1298.789172 0.0000 BFGS: 226 19:33:34 -1298.789172 0.0000 BFGS: 227 19:33:34 -1298.789172 0.0000 BFGS: 228 19:33:34 -1298.789171 0.0000 BFGS: 229 19:33:34 -1298.789056 0.0000 BFGS: 230 19:33:34 -1298.789181 0.0000 BFGS: 231 19:33:34 -1298.789177 0.0000 BFGS: 232 19:33:34 -1298.789061 0.0000 BFGS: 233 19:33:35 -1298.789182 0.0000 BFGS: 234 19:33:35 -1298.789176 0.0000 BFGS: 235 19:33:35 -1298.789057 0.0000 BFGS: 236 19:33:35 -1298.789067 0.0000 BFGS: 237 19:33:35 -1298.789067 0.0000 BFGS: 238 19:33:35 -1298.789180 0.0000 BFGS: 239 19:33:35 -1298.789176 0.0000 BFGS: 240 19:33:35 -1298.789066 0.0000 BFGS: 241 19:33:35 -1298.789177 0.0000 BFGS: 242 19:33:35 -1298.789182 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-1298.789182 0.0000 BFGS: 9788 19:38:18 -1298.789062 0.0000 BFGS: 9789 19:38:18 -1298.789182 0.0000 BFGS: 9790 19:38:18 -1298.789182 0.0000 BFGS: 9791 19:38:18 -1298.789181 0.0000 BFGS: 9792 19:38:18 -1298.789066 0.0000 BFGS: 9793 19:38:18 -1298.789182 0.0000 BFGS: 9794 19:38:18 -1298.789182 0.0000 BFGS: 9795 19:38:18 -1298.789181 0.0000 BFGS: 9796 19:38:18 -1298.789181 0.0000 BFGS: 9797 19:38:18 -1298.789179 0.0000 BFGS: 9798 19:38:18 -1298.789182 0.0000 BFGS: 9799 19:38:18 -1298.789178 0.0000 BFGS: 9800 19:38:18 -1298.789177 0.0000 BFGS: 9801 19:38:18 -1298.789183 0.0000 BFGS: 9802 19:38:18 -1298.789177 0.0000 BFGS: 9803 19:38:18 -1298.789178 0.0000 BFGS: 9804 19:38:18 -1298.789177 0.0000 BFGS: 9805 19:38:19 -1298.789063 0.0000 BFGS: 9806 19:38:19 -1298.789182 0.0000 BFGS: 9807 19:38:19 -1298.789182 0.0000 BFGS: 9808 19:38:19 -1298.789181 0.0000 BFGS: 9809 19:38:19 -1298.789178 0.0000 BFGS: 9810 19:38:19 -1298.789181 0.0000 BFGS: 9811 19:38:19 -1298.789178 0.0000 BFGS: 9812 19:38:19 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-1298.789181 0.0000 BFGS: 9838 19:38:20 -1298.789176 0.0000 BFGS: 9839 19:38:20 -1298.789178 0.0000 BFGS: 9840 19:38:20 -1298.789066 0.0000 BFGS: 9841 19:38:20 -1298.789182 0.0000 BFGS: 9842 19:38:20 -1298.789066 0.0000 BFGS: 9843 19:38:20 -1298.789067 0.0000 BFGS: 9844 19:38:20 -1298.789184 0.0000 BFGS: 9845 19:38:20 -1298.789068 0.0000 BFGS: 9846 19:38:20 -1298.789183 0.0000 BFGS: 9847 19:38:20 -1298.789184 0.0000 BFGS: 9848 19:38:20 -1298.789183 0.0000 BFGS: 9849 19:38:20 -1298.789066 0.0000 BFGS: 9850 19:38:20 -1298.789184 0.0000 BFGS: 9851 19:38:20 -1298.789183 0.0000 BFGS: 9852 19:38:20 -1298.789182 0.0000 BFGS: 9853 19:38:20 -1298.789182 0.0000 BFGS: 9854 19:38:20 -1298.789066 0.0000 BFGS: 9855 19:38:20 -1298.789068 0.0000 BFGS: 9856 19:38:20 -1298.789184 0.0000 BFGS: 9857 19:38:20 -1298.789184 0.0000 BFGS: 9858 19:38:20 -1298.789183 0.0000 BFGS: 9859 19:38:20 -1298.789182 0.0000 BFGS: 9860 19:38:20 -1298.789181 0.0000 BFGS: 9861 19:38:20 -1298.789181 0.0000 BFGS: 9862 19:38:20 -1298.789066 0.0000 BFGS: 9863 19:38:20 -1298.789183 0.0000 BFGS: 9864 19:38:20 -1298.789182 0.0000 BFGS: 9865 19:38:20 -1298.789181 0.0000 BFGS: 9866 19:38:20 -1298.789066 0.0000 BFGS: 9867 19:38:20 -1298.789183 0.0000 BFGS: 9868 19:38:20 -1298.789181 0.0000 BFGS: 9869 19:38:20 -1298.789182 0.0000 BFGS: 9870 19:38:20 -1298.789066 0.0000 BFGS: 9871 19:38:21 -1298.789182 0.0000 BFGS: 9872 19:38:21 -1298.789182 0.0000 BFGS: 9873 19:38:21 -1298.789182 0.0000 BFGS: 9874 19:38:21 -1298.789181 0.0000 BFGS: 9875 19:38:21 -1298.789181 0.0000 BFGS: 9876 19:38:21 -1298.789176 0.0000 BFGS: 9877 19:38:21 -1298.789068 0.0000 BFGS: 9878 19:38:21 -1298.789183 0.0000 BFGS: 9879 19:38:21 -1298.789182 0.0000 BFGS: 9880 19:38:21 -1298.789181 0.0000 BFGS: 9881 19:38:21 -1298.789181 0.0000 BFGS: 9882 19:38:21 -1298.789176 0.0000 BFGS: 9883 19:38:21 -1298.789183 0.0000 BFGS: 9884 19:38:21 -1298.789177 0.0000 BFGS: 9885 19:38:21 -1298.789180 0.0000 BFGS: 9886 19:38:21 -1298.789178 0.0000 BFGS: 9887 19:38:21 -1298.789177 0.0000 BFGS: 9888 19:38:21 -1298.789181 0.0000 BFGS: 9889 19:38:21 -1298.789178 0.0000 BFGS: 9890 19:38:21 -1298.789176 0.0000 BFGS: 9891 19:38:21 -1298.789176 0.0000 BFGS: 9892 19:38:21 -1298.789183 0.0000 BFGS: 9893 19:38:21 -1298.789176 0.0000 BFGS: 9894 19:38:21 -1298.789177 0.0000 BFGS: 9895 19:38:21 -1298.789176 0.0000 BFGS: 9896 19:38:21 -1298.789176 0.0000 BFGS: 9897 19:38:21 -1298.789178 0.0000 BFGS: 9898 19:38:21 -1298.789180 0.0000 BFGS: 9899 19:38:21 -1298.789178 0.0000 BFGS: 9900 19:38:21 -1298.789061 0.0000 BFGS: 9901 19:38:21 -1298.789182 0.0000 BFGS: 9902 19:38:21 -1298.789181 0.0000 BFGS: 9903 19:38:22 -1298.789176 0.0000 BFGS: 9904 19:38:22 -1298.789066 0.0000 BFGS: 9905 19:38:22 -1298.789182 0.0000 BFGS: 9906 19:38:22 -1298.789181 0.0000 BFGS: 9907 19:38:22 -1298.789181 0.0000 BFGS: 9908 19:38:22 -1298.789181 0.0000 BFGS: 9909 19:38:22 -1298.789061 0.0000 BFGS: 9910 19:38:22 -1298.789182 0.0000 BFGS: 9911 19:38:22 -1298.789181 0.0000 BFGS: 9912 19:38:22 -1298.789182 0.0000 BFGS: 9913 19:38:22 -1298.789181 0.0000 BFGS: 9914 19:38:22 -1298.789066 0.0000 BFGS: 9915 19:38:22 -1298.789182 0.0000 BFGS: 9916 19:38:22 -1298.789181 0.0000 BFGS: 9917 19:38:22 -1298.789182 0.0000 BFGS: 9918 19:38:22 -1298.789181 0.0000 BFGS: 9919 19:38:22 -1298.789181 0.0000 BFGS: 9920 19:38:22 -1298.789176 0.0000 BFGS: 9921 19:38:22 -1298.789181 0.0000 BFGS: 9922 19:38:22 -1298.789176 0.0000 BFGS: 9923 19:38:22 -1298.789066 0.0000 BFGS: 9924 19:38:22 -1298.789182 0.0000 BFGS: 9925 19:38:22 -1298.789181 0.0000 BFGS: 9926 19:38:22 -1298.789181 0.0000 BFGS: 9927 19:38:22 -1298.789067 0.0000 BFGS: 9928 19:38:22 -1298.789182 0.0000 BFGS: 9929 19:38:22 -1298.789182 0.0000 BFGS: 9930 19:38:22 -1298.789181 0.0000 BFGS: 9931 19:38:22 -1298.789181 0.0000 BFGS: 9932 19:38:22 -1298.789181 0.0000 BFGS: 9933 19:38:22 -1298.789176 0.0000 BFGS: 9934 19:38:22 -1298.789181 0.0000 BFGS: 9935 19:38:22 -1298.789178 0.0000 BFGS: 9936 19:38:23 -1298.789181 0.0000 BFGS: 9937 19:38:23 -1298.789061 0.0000 BFGS: 9938 19:38:23 -1298.789182 0.0000 BFGS: 9939 19:38:23 -1298.789181 0.0000 BFGS: 9940 19:38:23 -1298.789182 0.0000 BFGS: 9941 19:38:23 -1298.789066 0.0000 BFGS: 9942 19:38:23 -1298.789182 0.0000 BFGS: 9943 19:38:23 -1298.789066 0.0000 BFGS: 9944 19:38:23 -1298.789069 0.0000 BFGS: 9945 19:38:23 -1298.789183 0.0000 BFGS: 9946 19:38:23 -1298.789184 0.0000 BFGS: 9947 19:38:23 -1298.789183 0.0000 BFGS: 9948 19:38:23 -1298.789183 0.0000 BFGS: 9949 19:38:23 -1298.789182 0.0000 BFGS: 9950 19:38:23 -1298.789066 0.0000 BFGS: 9951 19:38:23 -1298.789183 0.0000 BFGS: 9952 19:38:23 -1298.789183 0.0000 BFGS: 9953 19:38:23 -1298.789067 0.0000 BFGS: 9954 19:38:23 -1298.789184 0.0000 BFGS: 9955 19:38:23 -1298.789182 0.0000 BFGS: 9956 19:38:23 -1298.789183 0.0000 BFGS: 9957 19:38:23 -1298.789181 0.0000 BFGS: 9958 19:38:23 -1298.789067 0.0000 BFGS: 9959 19:38:23 -1298.789182 0.0000 BFGS: 9960 19:38:23 -1298.789183 0.0000 BFGS: 9961 19:38:23 -1298.789182 0.0000 BFGS: 9962 19:38:23 -1298.789181 0.0000 BFGS: 9963 19:38:23 -1298.789182 0.0000 BFGS: 9964 19:38:23 -1298.789068 0.0000 BFGS: 9965 19:38:23 -1298.789183 0.0000 BFGS: 9966 19:38:23 -1298.789067 0.0000 BFGS: 9967 19:38:23 -1298.789184 0.0000 BFGS: 9968 19:38:23 -1298.789183 0.0000 BFGS: 9969 19:38:24 -1298.789183 0.0000 BFGS: 9970 19:38:24 -1298.789181 0.0000 BFGS: 9971 19:38:24 -1298.789067 0.0000 BFGS: 9972 19:38:24 -1298.789182 0.0000 BFGS: 9973 19:38:24 -1298.789068 0.0000 BFGS: 9974 19:38:24 -1298.789184 0.0000 BFGS: 9975 19:38:24 -1298.789069 0.0000 BFGS: 9976 19:38:24 -1298.789184 0.0000 BFGS: 9977 19:38:24 -1298.789069 0.0000 BFGS: 9978 19:38:24 -1298.789069 0.0000 BFGS: 9979 19:38:24 -1298.789069 0.0000 BFGS: 9980 19:38:24 -1298.789185 0.0000 BFGS: 9981 19:38:24 -1298.789184 0.0000 BFGS: 9982 19:38:24 -1298.789184 0.0000 BFGS: 9983 19:38:24 -1298.789184 0.0000 BFGS: 9984 19:38:24 -1298.789184 0.0000 BFGS: 9985 19:38:24 -1298.789068 0.0000 BFGS: 9986 19:38:24 -1298.789069 0.0000 BFGS: 9987 19:38:24 -1298.789184 0.0000 BFGS: 9988 19:38:24 -1298.789184 0.0000 BFGS: 9989 19:38:24 -1298.789184 0.0000 BFGS: 9990 19:38:24 -1298.789183 0.0000 BFGS: 9991 19:38:24 -1298.789182 0.0000 BFGS: 9992 19:38:24 -1298.789069 0.0000 BFGS: 9993 19:38:24 -1298.789184 0.0000 BFGS: 9994 19:38:24 -1298.789183 0.0000 BFGS: 9995 19:38:24 -1298.789183 0.0000 BFGS: 9996 19:38:24 -1298.789069 0.0000 BFGS: 9997 19:38:24 -1298.789184 0.0000 BFGS: 9998 19:38:24 -1298.789183 0.0000 BFGS: 9999 19:38:24 -1298.789183 0.0000 BFGS: 10000 19:38:24 -1298.789183 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.21934773350978e-07 eV/Angstrom Maximum stress component: 4.704211025145856e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.00514620e-01 2.52868129e-30 0.00000000e+00] [1.99485380e-01 0.00000000e+00 0.00000000e+00] [4.49485380e-01 2.50000000e-01 2.50000000e-01] [5.05146203e-02 2.50000000e-01 2.50000000e-01] [8.00514620e-01 5.00000000e-01 5.00000000e-01] [1.99485380e-01 5.00000000e-01 5.00000000e-01] [4.49485380e-01 7.50000000e-01 7.50000000e-01] [5.05146203e-02 7.50000000e-01 7.50000000e-01] [3.00514620e-01 0.00000000e+00 5.00000000e-01] [6.99485380e-01 2.20512524e-30 5.00000000e-01] [9.49485380e-01 2.50000000e-01 7.50000000e-01] [5.50514620e-01 2.50000000e-01 7.50000000e-01] [3.00514620e-01 5.00000000e-01 0.00000000e+00] [6.99485380e-01 5.00000000e-01 0.00000000e+00] [9.49485380e-01 7.50000000e-01 2.50000000e-01] [5.50514620e-01 7.50000000e-01 2.50000000e-01] [3.34876698e-01 0.00000000e+00 0.00000000e+00] [6.65123302e-01 0.00000000e+00 0.00000000e+00] [9.15123302e-01 2.50000000e-01 2.50000000e-01] [5.84876698e-01 2.50000000e-01 2.50000000e-01] [3.34876698e-01 5.00000000e-01 5.00000000e-01] [6.65123302e-01 5.00000000e-01 5.00000000e-01] [9.15123302e-01 7.50000000e-01 7.50000000e-01] [5.84876698e-01 7.50000000e-01 7.50000000e-01] [8.34876698e-01 7.93589462e-31 5.00000000e-01] [1.65123302e-01 0.00000000e+00 5.00000000e-01] [4.15123302e-01 2.50000000e-01 7.50000000e-01] [8.48766985e-02 2.50000000e-01 7.50000000e-01] [8.34876698e-01 5.00000000e-01 0.00000000e+00] [1.65123302e-01 5.00000000e-01 0.00000000e+00] [4.15123302e-01 7.50000000e-01 2.50000000e-01] [8.48766985e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.72181016e-01 0.00000000e+00] [1.00000000e+00 1.27818984e-01 0.00000000e+00] [2.50000000e-01 3.77818984e-01 2.50000000e-01] [2.50000000e-01 1.22181016e-01 2.50000000e-01] [1.00000000e+00 3.72181016e-01 5.00000000e-01] [1.00000000e+00 6.27818984e-01 5.00000000e-01] [2.50000000e-01 8.77818984e-01 7.50000000e-01] [2.50000000e-01 6.22181016e-01 7.50000000e-01] [5.00000000e-01 8.72181016e-01 5.00000000e-01] [5.00000000e-01 1.27818984e-01 5.00000000e-01] [7.50000000e-01 3.77818984e-01 7.50000000e-01] [7.50000000e-01 1.22181016e-01 7.50000000e-01] [5.00000000e-01 3.72181016e-01 1.72156605e-31] [5.00000000e-01 6.27818984e-01 0.00000000e+00] [7.50000000e-01 8.77818984e-01 2.50000000e-01] [7.50000000e-01 6.22181016e-01 2.50000000e-01] [4.32829637e-01 1.83995271e-01 4.93459835e-01] [5.67170363e-01 8.16004729e-01 4.93459835e-01] [5.67170363e-01 1.83995271e-01 5.06540165e-01] [4.32829637e-01 8.16004729e-01 5.06540165e-01] [8.17170363e-01 6.60047289e-02 7.56540165e-01] [6.82829637e-01 4.33995271e-01 7.56540165e-01] [6.82829637e-01 6.60047289e-02 7.43459835e-01] [8.17170363e-01 4.33995271e-01 7.43459835e-01] [4.32829637e-01 6.83995271e-01 9.93459835e-01] [5.67170363e-01 3.16004729e-01 9.93459835e-01] [5.67170363e-01 6.83995271e-01 6.54016512e-03] [4.32829637e-01 3.16004729e-01 6.54016512e-03] [8.17170363e-01 5.66004729e-01 2.56540165e-01] [6.82829637e-01 9.33995271e-01 2.56540165e-01] [6.82829637e-01 5.66004729e-01 2.43459835e-01] [8.17170363e-01 9.33995271e-01 2.43459835e-01] [9.32829637e-01 1.83995271e-01 9.93459835e-01] [6.71703626e-02 8.16004729e-01 9.93459835e-01] [6.71703626e-02 1.83995271e-01 6.54016512e-03] [9.32829637e-01 8.16004729e-01 6.54016512e-03] [3.17170363e-01 6.60047289e-02 2.56540165e-01] [1.82829637e-01 4.33995271e-01 2.56540165e-01] [1.82829637e-01 6.60047289e-02 2.43459835e-01] [3.17170363e-01 4.33995271e-01 2.43459835e-01] [9.32829637e-01 6.83995271e-01 4.93459835e-01] [6.71703626e-02 3.16004729e-01 4.93459835e-01] [6.71703626e-02 6.83995271e-01 5.06540165e-01] [9.32829637e-01 3.16004729e-01 5.06540165e-01] [3.17170363e-01 5.66004729e-01 7.56540165e-01] [1.82829637e-01 9.33995271e-01 7.56540165e-01] [1.82829637e-01 5.66004729e-01 7.43459835e-01] [3.17170363e-01 9.33995271e-01 7.43459835e-01]] cellpar = Cell([21.125294577471053, 14.99773563721791, 4.944326704703982]) forces = [[ 0.00000000e+00 -2.36622546e-29 0.00000000e+00] [-4.16622975e-29 6.80289820e-29 4.93642608e-29] [-3.33298380e-29 -7.09867639e-29 -3.51034744e-29] [-6.66596760e-29 2.36622546e-29 0.00000000e+00] [-3.33298380e-29 0.00000000e+00 -4.87548255e-29] [ 7.08259058e-29 2.36622546e-29 -3.90038604e-30] [-3.33298380e-29 2.36622546e-29 -1.56015442e-29] [-3.33298380e-29 -2.36622546e-29 -6.24061766e-29] [-9.99895140e-29 0.00000000e+00 3.12030883e-29] [-1.66649190e-29 8.28178912e-29 1.56015442e-29] [-3.71054837e-29 1.62678001e-29 2.43774127e-30] [ 0.00000000e+00 3.54933819e-29 -3.90038604e-30] [ 0.00000000e+00 3.69722728e-30 1.34075770e-29] [-6.66596760e-29 2.36622546e-29 0.00000000e+00] [-2.49973785e-29 2.36622546e-29 -1.56015442e-29] [ 1.06238859e-28 7.39445457e-30 -1.75517372e-29] [-1.21684522e-07 2.66200364e-28 9.36092650e-29] [ 1.21684522e-07 6.21134184e-29 -3.90038604e-30] [ 1.21684522e-07 -1.41973528e-28 -1.56015442e-28] [-1.21684522e-07 -1.41973528e-28 -1.24812353e-28] [-1.21684522e-07 -4.73245092e-29 1.56015442e-28] [ 1.21684522e-07 1.41973528e-28 1.24812353e-28] [ 1.21684522e-07 -2.66200364e-28 -3.12030883e-29] [-1.21684522e-07 -1.57686744e-28 6.82567557e-29] [-1.21684522e-07 -6.50712002e-29 9.16590719e-29] [ 1.21684522e-07 1.06480146e-28 9.75096510e-29] [ 1.21684522e-07 2.36622546e-29 6.24061766e-29] [-1.21684522e-07 4.73245092e-29 1.56015442e-28] [-1.21684522e-07 -2.36622546e-29 -6.24061766e-29] [ 1.21684522e-07 -4.73245092e-29 -1.56015442e-28] [ 1.21684522e-07 -2.95778183e-29 -1.54065249e-28] [-1.21684522e-07 -1.18311273e-29 -1.60890924e-28] [-1.61138631e-07 5.02822911e-29 -3.51034744e-29] [ 1.61138631e-07 5.91556366e-30 1.56015442e-29] [ 1.61138631e-07 7.09867639e-29 1.56015442e-29] [-1.61138631e-07 -7.09867639e-29 -7.80077208e-29] [-1.61138631e-07 -7.09867639e-29 -1.56015442e-29] [ 1.61138631e-07 7.09867639e-29 7.80077208e-29] [ 1.61138631e-07 -4.88034002e-29 3.51034744e-29] [-1.61138631e-07 8.87334548e-29 -4.48544395e-29] [-1.61138631e-07 1.05001255e-28 -3.70536674e-29] [ 1.61138631e-07 1.36057964e-28 3.90038604e-29] [ 1.61138631e-07 -1.65635782e-28 1.56015442e-29] [-1.61138631e-07 -7.09867639e-29 1.56015442e-29] [-1.61138631e-07 1.65635782e-28 7.80077208e-29] [ 1.61138631e-07 7.09867639e-29 7.80077208e-29] [ 1.61138631e-07 -1.04261809e-28 5.85057906e-30] [-1.61138631e-07 -1.36057964e-28 -7.80077208e-30] [ 9.99895140e-29 -7.21934773e-07 0.00000000e+00] [-9.99895140e-29 7.21934773e-07 0.00000000e+00] [ 9.99895140e-29 7.21934773e-07 1.17011581e-29] [-3.33298380e-29 -7.21934773e-07 -9.75096510e-31] [-8.33245950e-29 -7.21934773e-07 3.90038604e-30] [ 4.99947570e-29 7.21934773e-07 3.90038604e-30] [-3.33298380e-29 7.21934773e-07 -2.92528953e-30] [ 9.99895140e-29 -7.21934773e-07 0.00000000e+00] [-1.66649190e-29 -7.21934773e-07 4.38793429e-30] [ 1.16654433e-28 7.21934773e-07 5.85057906e-30] [ 4.99947570e-29 7.21934773e-07 5.85057906e-30] [ 5.83272165e-29 -7.21934773e-07 -4.02227310e-30] [-4.99947570e-29 -7.21934773e-07 9.50719097e-30] [-4.99947570e-29 7.21934773e-07 6.82567557e-30] [ 1.66649190e-29 7.21934773e-07 -8.37973563e-31] [ 1.66649190e-29 -7.21934773e-07 -5.85057906e-30] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08]] stress = [1.76675391e-08 2.15440128e-08 4.70421103e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.529053994695142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1