element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 18:33:51 -1847.898511 2.3348 BFGS: 1 18:33:51 -1851.090464 1.1285 BFGS: 2 18:33:51 -1851.803741 0.6491 BFGS: 3 18:33:51 -1852.276810 0.2772 BFGS: 4 18:33:51 -1852.335132 0.2534 BFGS: 5 18:33:51 -1852.407891 0.2019 BFGS: 6 18:33:52 -1852.464810 0.2386 BFGS: 7 18:33:52 -1852.503508 0.1500 BFGS: 8 18:33:52 -1852.515097 0.1036 BFGS: 9 18:33:52 -1852.522581 0.1196 BFGS: 10 18:33:52 -1852.533707 0.1367 BFGS: 11 18:33:52 -1852.549555 0.1483 BFGS: 12 18:33:52 -1852.570811 0.1479 BFGS: 13 18:33:52 -1852.587140 0.1379 BFGS: 14 18:33:52 -1852.597176 0.1263 BFGS: 15 18:33:52 -1852.607425 0.1201 BFGS: 16 18:33:52 -1852.618699 0.1243 BFGS: 17 18:33:52 -1852.623032 0.1345 BFGS: 18 18:33:52 -1852.625236 0.1425 BFGS: 19 18:33:52 -1852.627887 0.1489 BFGS: 20 18:33:52 -1852.626611 0.1530 BFGS: 21 18:33:52 -1852.631567 0.1511 BFGS: 22 18:33:52 -1852.640542 0.1417 BFGS: 23 18:33:52 -1852.648577 0.1282 BFGS: 24 18:33:52 -1852.651995 0.1119 BFGS: 25 18:33:52 -1852.652951 0.0930 BFGS: 26 18:33:52 -1852.656028 0.0777 BFGS: 27 18:33:52 -1852.656665 0.0766 BFGS: 28 18:33:52 -1852.657220 0.0773 BFGS: 29 18:33:52 -1852.657773 0.0772 BFGS: 30 18:33:52 -1852.659140 0.0737 BFGS: 31 18:33:52 -1852.661172 0.0629 BFGS: 32 18:33:52 -1852.663765 0.0637 BFGS: 33 18:33:52 -1852.661383 0.0425 BFGS: 34 18:33:52 -1852.662495 0.0280 BFGS: 35 18:33:52 -1852.662561 0.0259 BFGS: 36 18:33:52 -1852.662600 0.0243 BFGS: 37 18:33:52 -1852.662624 0.0225 BFGS: 38 18:33:52 -1852.662992 0.0191 BFGS: 39 18:33:52 -1852.663514 0.0206 BFGS: 40 18:33:52 -1852.664575 0.0281 BFGS: 41 18:33:52 -1852.666364 0.0340 BFGS: 42 18:33:52 -1852.668390 0.0361 BFGS: 43 18:33:52 -1852.675758 0.0358 BFGS: 44 18:33:53 -1852.683146 0.0341 BFGS: 45 18:33:53 -1852.685068 0.0317 BFGS: 46 18:33:53 -1852.686706 0.0284 BFGS: 47 18:33:53 -1852.688326 0.0244 BFGS: 48 18:33:53 -1852.689619 0.0199 BFGS: 49 18:33:53 -1852.690718 0.0149 BFGS: 50 18:33:53 -1852.694233 0.0095 BFGS: 51 18:33:53 -1852.694372 0.0036 BFGS: 52 18:33:53 -1852.694436 0.0003 BFGS: 53 18:33:53 -1852.694399 0.0002 BFGS: 54 18:33:53 -1852.694391 0.0000 BFGS: 55 18:33:53 -1852.694415 0.0000 BFGS: 56 18:33:53 -1852.694394 0.0000 BFGS: 57 18:33:53 -1852.694379 0.0000 BFGS: 58 18:33:53 -1852.694375 0.0000 BFGS: 59 18:33:53 -1852.694415 0.0000 BFGS: 60 18:33:53 -1852.694412 0.0000 BFGS: 61 18:33:53 -1852.694406 0.0000 BFGS: 62 18:33:53 -1852.694396 0.0000 BFGS: 63 18:33:53 -1852.694379 0.0000 BFGS: 64 18:33:53 -1852.694380 0.0000 BFGS: 65 18:33:53 -1852.694377 0.0000 BFGS: 66 18:33:53 -1852.694379 0.0000 BFGS: 67 18:33:53 -1852.694378 0.0000 BFGS: 68 18:33:53 -1852.694378 0.0000 BFGS: 69 18:33:53 -1852.694378 0.0000 BFGS: 70 18:33:53 -1852.694358 0.0000 BFGS: 71 18:33:53 -1852.694374 0.0000 BFGS: 72 18:33:53 -1852.694375 0.0000 BFGS: 73 18:33:53 -1852.694375 0.0000 BFGS: 74 18:33:53 -1852.694381 0.0000 BFGS: 75 18:33:53 -1852.694381 0.0000 BFGS: 76 18:33:53 -1852.694377 0.0000 BFGS: 77 18:33:53 -1852.694381 0.0000 BFGS: 78 18:33:53 -1852.694378 0.0000 BFGS: 79 18:33:53 -1852.694381 0.0000 BFGS: 80 18:33:53 -1852.694378 0.0000 BFGS: 81 18:33:53 -1852.694412 0.0000 BFGS: 82 18:33:54 -1852.694400 0.0000 BFGS: 83 18:33:54 -1852.694407 0.0000 BFGS: 84 18:33:54 -1852.694412 0.0000 BFGS: 85 18:33:54 -1852.694411 0.0000 BFGS: 86 18:33:54 -1852.694395 0.0000 BFGS: 87 18:33:54 -1852.694409 0.0000 BFGS: 88 18:33:54 -1852.694410 0.0000 BFGS: 89 18:33:54 -1852.694399 0.0000 BFGS: 90 18:33:54 -1852.694410 0.0000 BFGS: 91 18:33:54 -1852.694409 0.0000 BFGS: 92 18:33:54 -1852.694398 0.0000 BFGS: 93 18:33:54 -1852.694409 0.0000 BFGS: 94 18:33:54 -1852.694409 0.0000 BFGS: 95 18:33:54 -1852.694398 0.0000 BFGS: 96 18:33:54 -1852.694399 0.0000 BFGS: 97 18:33:54 -1852.694410 0.0000 BFGS: 98 18:33:54 -1852.694410 0.0000 BFGS: 99 18:33:54 -1852.694392 0.0000 BFGS: 100 18:33:54 -1852.694409 0.0000 BFGS: 101 18:33:54 -1852.694397 0.0000 BFGS: 102 18:33:54 -1852.694408 0.0000 BFGS: 103 18:33:54 -1852.694410 0.0000 BFGS: 104 18:33:54 -1852.694398 0.0000 BFGS: 105 18:33:54 -1852.694409 0.0000 BFGS: 106 18:33:54 -1852.694409 0.0000 BFGS: 107 18:33:54 -1852.694398 0.0000 BFGS: 108 18:33:54 -1852.694408 0.0000 BFGS: 109 18:33:54 -1852.694409 0.0000 BFGS: 110 18:33:54 -1852.694398 0.0000 BFGS: 111 18:33:54 -1852.694409 0.0000 BFGS: 112 18:33:54 -1852.694409 0.0000 BFGS: 113 18:33:54 -1852.694409 0.0000 BFGS: 114 18:33:54 -1852.694398 0.0000 BFGS: 115 18:33:54 -1852.694409 0.0000 BFGS: 116 18:33:54 -1852.694408 0.0000 BFGS: 117 18:33:54 -1852.694409 0.0000 BFGS: 118 18:33:54 -1852.694398 0.0000 BFGS: 119 18:33:54 -1852.694409 0.0000 BFGS: 120 18:33:55 -1852.694408 0.0000 BFGS: 121 18:33:55 -1852.694399 0.0000 BFGS: 122 18:33:55 -1852.694408 0.0000 BFGS: 123 18:33:55 -1852.694409 0.0000 BFGS: 124 18:33:55 -1852.694399 0.0000 BFGS: 125 18:33:55 -1852.694409 0.0000 BFGS: 126 18:33:55 -1852.694408 0.0000 BFGS: 127 18:33:55 -1852.694410 0.0000 BFGS: 128 18:33:55 -1852.694398 0.0000 BFGS: 129 18:33:55 -1852.694409 0.0000 BFGS: 130 18:33:55 -1852.694408 0.0000 BFGS: 131 18:33:55 -1852.694400 0.0000 BFGS: 132 18:33:55 -1852.694409 0.0000 BFGS: 133 18:33:55 -1852.694408 0.0000 BFGS: 134 18:33:55 -1852.694410 0.0000 BFGS: 135 18:33:55 -1852.694398 0.0000 BFGS: 136 18:33:55 -1852.694409 0.0000 BFGS: 137 18:33:55 -1852.694408 0.0000 BFGS: 138 18:33:55 -1852.694400 0.0000 BFGS: 139 18:33:55 -1852.694409 0.0000 BFGS: 140 18:33:55 -1852.694408 0.0000 BFGS: 141 18:33:55 -1852.694410 0.0000 BFGS: 142 18:33:55 -1852.694398 0.0000 BFGS: 143 18:33:55 -1852.694409 0.0000 BFGS: 144 18:33:55 -1852.694408 0.0000 BFGS: 145 18:33:55 -1852.694400 0.0000 BFGS: 146 18:33:55 -1852.694409 0.0000 BFGS: 147 18:33:55 -1852.694408 0.0000 BFGS: 148 18:33:55 -1852.694400 0.0000 BFGS: 149 18:33:55 -1852.694409 0.0000 BFGS: 150 18:33:55 -1852.694410 0.0000 BFGS: 151 18:33:55 -1852.694408 0.0000 BFGS: 152 18:33:55 -1852.694399 0.0000 BFGS: 153 18:33:55 -1852.694408 0.0000 BFGS: 154 18:33:55 -1852.694409 0.0000 BFGS: 155 18:33:55 -1852.694399 0.0000 BFGS: 156 18:33:55 -1852.694409 0.0000 BFGS: 157 18:33:55 -1852.694408 0.0000 BFGS: 158 18:33:56 -1852.694400 0.0000 BFGS: 159 18:33:56 -1852.694409 0.0000 BFGS: 160 18:33:56 -1852.694410 0.0000 BFGS: 161 18:33:56 -1852.694408 0.0000 BFGS: 162 18:33:56 -1852.694399 0.0000 BFGS: 163 18:33:56 -1852.694408 0.0000 BFGS: 164 18:33:56 -1852.694409 0.0000 BFGS: 165 18:33:56 -1852.694399 0.0000 BFGS: 166 18:33:56 -1852.694409 0.0000 BFGS: 167 18:33:56 -1852.694408 0.0000 BFGS: 168 18:33:56 -1852.694400 0.0000 BFGS: 169 18:33:56 -1852.694409 0.0000 BFGS: 170 18:33:56 -1852.694410 0.0000 BFGS: 171 18:33:56 -1852.694408 0.0000 BFGS: 172 18:33:56 -1852.694399 0.0000 BFGS: 173 18:33:56 -1852.694409 0.0000 BFGS: 174 18:33:56 -1852.694409 0.0000 BFGS: 175 18:33:56 -1852.694399 0.0000 BFGS: 176 18:33:56 -1852.694409 0.0000 BFGS: 177 18:33:56 -1852.694408 0.0000 BFGS: 178 18:33:56 -1852.694399 0.0000 BFGS: 179 18:33:56 -1852.694408 0.0000 BFGS: 180 18:33:56 -1852.694409 0.0000 BFGS: 181 18:33:56 -1852.694409 0.0000 BFGS: 182 18:33:56 -1852.694399 0.0000 BFGS: 183 18:33:56 -1852.694409 0.0000 BFGS: 184 18:33:56 -1852.694408 0.0000 BFGS: 185 18:33:56 -1852.694400 0.0000 BFGS: 186 18:33:56 -1852.694409 0.0000 BFGS: 187 18:33:56 -1852.694410 0.0000 BFGS: 188 18:33:56 -1852.694408 0.0000 BFGS: 189 18:33:56 -1852.694399 0.0000 BFGS: 190 18:33:56 -1852.694408 0.0000 BFGS: 191 18:33:56 -1852.694409 0.0000 BFGS: 192 18:33:56 -1852.694399 0.0000 BFGS: 193 18:33:56 -1852.694409 0.0000 BFGS: 194 18:33:56 -1852.694408 0.0000 BFGS: 195 18:33:57 -1852.694400 0.0000 BFGS: 196 18:33:57 -1852.694409 0.0000 BFGS: 197 18:33:57 -1852.694410 0.0000 BFGS: 198 18:33:57 -1852.694408 0.0000 BFGS: 199 18:33:57 -1852.694399 0.0000 BFGS: 200 18:33:57 -1852.694409 0.0000 BFGS: 201 18:33:57 -1852.694409 0.0000 BFGS: 202 18:33:57 -1852.694399 0.0000 BFGS: 203 18:33:57 -1852.694408 0.0000 BFGS: 204 18:33:57 -1852.694409 0.0000 BFGS: 205 18:33:57 -1852.694399 0.0000 BFGS: 206 18:33:57 -1852.694409 0.0000 BFGS: 207 18:33:57 -1852.694408 0.0000 BFGS: 208 18:33:57 -1852.694410 0.0000 BFGS: 209 18:33:57 -1852.694398 0.0000 BFGS: 210 18:33:57 -1852.694409 0.0000 BFGS: 211 18:33:57 -1852.694408 0.0000 BFGS: 212 18:33:57 -1852.694410 0.0000 BFGS: 213 18:33:57 -1852.694398 0.0000 BFGS: 214 18:33:57 -1852.694409 0.0000 BFGS: 215 18:33:57 -1852.694408 0.0000 BFGS: 216 18:33:57 -1852.694400 0.0000 BFGS: 217 18:33:57 -1852.694409 0.0000 BFGS: 218 18:33:57 -1852.694408 0.0000 BFGS: 219 18:33:57 -1852.694400 0.0000 BFGS: 220 18:33:57 -1852.694409 0.0000 BFGS: 221 18:33:57 -1852.694410 0.0000 BFGS: 222 18:33:57 -1852.694408 0.0000 BFGS: 223 18:33:57 -1852.694399 0.0000 BFGS: 224 18:33:57 -1852.694408 0.0000 BFGS: 225 18:33:57 -1852.694409 0.0000 BFGS: 226 18:33:57 -1852.694399 0.0000 BFGS: 227 18:33:57 -1852.694409 0.0000 BFGS: 228 18:33:57 -1852.694408 0.0000 BFGS: 229 18:33:57 -1852.694400 0.0000 BFGS: 230 18:33:57 -1852.694409 0.0000 BFGS: 231 18:33:57 -1852.694410 0.0000 BFGS: 232 18:33:57 -1852.694408 0.0000 BFGS: 233 18:33:58 -1852.694399 0.0000 BFGS: 234 18:33:58 -1852.694408 0.0000 BFGS: 235 18:33:58 -1852.694409 0.0000 BFGS: 236 18:33:58 -1852.694399 0.0000 BFGS: 237 18:33:58 -1852.694409 0.0000 BFGS: 238 18:33:58 -1852.694408 0.0000 BFGS: 239 18:33:58 -1852.694400 0.0000 BFGS: 240 18:33:58 -1852.694410 0.0000 BFGS: 241 18:33:58 -1852.694408 0.0000 BFGS: 242 18:33:58 -1852.694409 0.0000 BFGS: 243 18:33:58 -1852.694398 0.0000 BFGS: 244 18:33:58 -1852.694409 0.0000 BFGS: 245 18:33:58 -1852.694409 0.0000 BFGS: 246 18:33:58 -1852.694400 0.0000 BFGS: 247 18:33:58 -1852.694410 0.0000 BFGS: 248 18:33:58 -1852.694408 0.0000 BFGS: 249 18:33:58 -1852.694409 0.0000 BFGS: 250 18:33:58 -1852.694398 0.0000 BFGS: 251 18:33:58 -1852.694409 0.0000 BFGS: 252 18:33:58 -1852.694399 0.0000 BFGS: 253 18:33:58 -1852.694409 0.0000 BFGS: 254 18:33:58 -1852.694408 0.0000 BFGS: 255 18:33:58 -1852.694410 0.0000 BFGS: 256 18:33:58 -1852.694398 0.0000 BFGS: 257 18:33:58 -1852.694409 0.0000 BFGS: 258 18:33:58 -1852.694409 0.0000 BFGS: 259 18:33:58 -1852.694410 0.0000 BFGS: 260 18:33:58 -1852.694399 0.0000 BFGS: 261 18:33:58 -1852.694408 0.0000 BFGS: 262 18:33:58 -1852.694409 0.0000 BFGS: 263 18:33:58 -1852.694398 0.0000 BFGS: 264 18:33:58 -1852.694409 0.0000 BFGS: 265 18:33:58 -1852.694408 0.0000 BFGS: 266 18:33:58 -1852.694410 0.0000 BFGS: 267 18:33:58 -1852.694399 0.0000 BFGS: 268 18:33:58 -1852.694408 0.0000 BFGS: 269 18:33:58 -1852.694409 0.0000 BFGS: 270 18:33:59 -1852.694399 0.0000 BFGS: 271 18:33:59 -1852.694409 0.0000 BFGS: 272 18:33:59 -1852.694408 0.0000 BFGS: 273 18:33:59 -1852.694410 0.0000 BFGS: 274 18:33:59 -1852.694398 0.0000 BFGS: 275 18:33:59 -1852.694409 0.0000 BFGS: 276 18:33:59 -1852.694408 0.0000 BFGS: 277 18:33:59 -1852.694400 0.0000 BFGS: 278 18:33:59 -1852.694409 0.0000 BFGS: 279 18:33:59 -1852.694408 0.0000 BFGS: 280 18:33:59 -1852.694400 0.0000 BFGS: 281 18:33:59 -1852.694409 0.0000 BFGS: 282 18:33:59 -1852.694410 0.0000 BFGS: 283 18:33:59 -1852.694408 0.0000 BFGS: 284 18:33:59 -1852.694399 0.0000 BFGS: 285 18:33:59 -1852.694408 0.0000 BFGS: 286 18:33:59 -1852.694409 0.0000 BFGS: 287 18:33:59 -1852.694399 0.0000 BFGS: 288 18:33:59 -1852.694409 0.0000 BFGS: 289 18:33:59 -1852.694408 0.0000 BFGS: 290 18:33:59 -1852.694400 0.0000 BFGS: 291 18:33:59 -1852.694409 0.0000 BFGS: 292 18:33:59 -1852.694410 0.0000 BFGS: 293 18:33:59 -1852.694408 0.0000 BFGS: 294 18:33:59 -1852.694399 0.0000 BFGS: 295 18:33:59 -1852.694409 0.0000 BFGS: 296 18:33:59 -1852.694409 0.0000 BFGS: 297 18:33:59 -1852.694399 0.0000 BFGS: 298 18:33:59 -1852.694408 0.0000 BFGS: 299 18:33:59 -1852.694409 0.0000 BFGS: 300 18:33:59 -1852.694399 0.0000 BFGS: 301 18:33:59 -1852.694409 0.0000 BFGS: 302 18:33:59 -1852.694408 0.0000 BFGS: 303 18:33:59 -1852.694410 0.0000 BFGS: 304 18:33:59 -1852.694398 0.0000 BFGS: 305 18:33:59 -1852.694409 0.0000 BFGS: 306 18:33:59 -1852.694408 0.0000 BFGS: 307 18:34:00 -1852.694400 0.0000 BFGS: 308 18:34:00 -1852.694409 0.0000 BFGS: 309 18:34:00 -1852.694408 0.0000 BFGS: 310 18:34:00 -1852.694410 0.0000 BFGS: 311 18:34:00 -1852.694398 0.0000 BFGS: 312 18:34:00 -1852.694409 0.0000 BFGS: 313 18:34:00 -1852.694409 0.0000 BFGS: 314 18:34:00 -1852.694400 0.0000 BFGS: 315 18:34:00 -1852.694409 0.0000 BFGS: 316 18:34:00 -1852.694408 0.0000 BFGS: 317 18:34:00 -1852.694400 0.0000 BFGS: 318 18:34:00 -1852.694409 0.0000 BFGS: 319 18:34:00 -1852.694410 0.0000 BFGS: 320 18:34:00 -1852.694408 0.0000 BFGS: 321 18:34:00 -1852.694399 0.0000 BFGS: 322 18:34:00 -1852.694408 0.0000 BFGS: 323 18:34:00 -1852.694410 0.0000 BFGS: 324 18:34:00 -1852.694398 0.0000 BFGS: 325 18:34:00 -1852.694409 0.0000 BFGS: 326 18:34:00 -1852.694408 0.0000 BFGS: 327 18:34:00 -1852.694410 0.0000 BFGS: 328 18:34:00 -1852.694398 0.0000 BFGS: 329 18:34:00 -1852.694409 0.0000 BFGS: 330 18:34:00 -1852.694409 0.0000 BFGS: 331 18:34:00 -1852.694409 0.0000 BFGS: 332 18:34:00 -1852.694398 0.0000 BFGS: 333 18:34:00 -1852.694409 0.0000 BFGS: 334 18:34:00 -1852.694399 0.0000 BFGS: 335 18:34:00 -1852.694409 0.0000 BFGS: 336 18:34:00 -1852.694408 0.0000 BFGS: 337 18:34:00 -1852.694410 0.0000 BFGS: 338 18:34:00 -1852.694398 0.0000 BFGS: 339 18:34:00 -1852.694409 0.0000 BFGS: 340 18:34:00 -1852.694408 0.0000 BFGS: 341 18:34:00 -1852.694400 0.0000 BFGS: 342 18:34:00 -1852.694409 0.0000 BFGS: 343 18:34:01 -1852.694409 0.0000 BFGS: 344 18:34:01 -1852.694400 0.0000 BFGS: 345 18:34:01 -1852.694409 0.0000 BFGS: 346 18:34:01 -1852.694410 0.0000 BFGS: 347 18:34:01 -1852.694408 0.0000 BFGS: 348 18:34:01 -1852.694400 0.0000 BFGS: 349 18:34:01 -1852.694409 0.0000 BFGS: 350 18:34:01 -1852.694408 0.0000 BFGS: 351 18:34:01 -1852.694400 0.0000 BFGS: 352 18:34:01 -1852.694408 0.0000 BFGS: 353 18:34:01 -1852.694410 0.0000 BFGS: 354 18:34:01 -1852.694408 0.0000 BFGS: 355 18:34:01 -1852.694399 0.0000 BFGS: 356 18:34:01 -1852.694408 0.0000 BFGS: 357 18:34:01 -1852.694409 0.0000 BFGS: 358 18:34:01 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9900 18:38:40 -1852.694399 0.0000 BFGS: 9901 18:38:40 -1852.694408 0.0000 BFGS: 9902 18:38:40 -1852.694409 0.0000 BFGS: 9903 18:38:40 -1852.694399 0.0000 BFGS: 9904 18:38:40 -1852.694409 0.0000 BFGS: 9905 18:38:40 -1852.694408 0.0000 BFGS: 9906 18:38:40 -1852.694400 0.0000 BFGS: 9907 18:38:40 -1852.694409 0.0000 BFGS: 9908 18:38:40 -1852.694410 0.0000 BFGS: 9909 18:38:40 -1852.694408 0.0000 BFGS: 9910 18:38:40 -1852.694399 0.0000 BFGS: 9911 18:38:40 -1852.694409 0.0000 BFGS: 9912 18:38:40 -1852.694409 0.0000 BFGS: 9913 18:38:40 -1852.694399 0.0000 BFGS: 9914 18:38:40 -1852.694409 0.0000 BFGS: 9915 18:38:40 -1852.694408 0.0000 BFGS: 9916 18:38:40 -1852.694399 0.0000 BFGS: 9917 18:38:40 -1852.694408 0.0000 BFGS: 9918 18:38:40 -1852.694409 0.0000 BFGS: 9919 18:38:40 -1852.694409 0.0000 BFGS: 9920 18:38:40 -1852.694399 0.0000 BFGS: 9921 18:38:40 -1852.694409 0.0000 BFGS: 9922 18:38:40 -1852.694408 0.0000 BFGS: 9923 18:38:40 -1852.694400 0.0000 BFGS: 9924 18:38:40 -1852.694408 0.0000 BFGS: 9925 18:38:40 -1852.694410 0.0000 BFGS: 9926 18:38:40 -1852.694408 0.0000 BFGS: 9927 18:38:40 -1852.694399 0.0000 BFGS: 9928 18:38:40 -1852.694408 0.0000 BFGS: 9929 18:38:40 -1852.694409 0.0000 BFGS: 9930 18:38:41 -1852.694399 0.0000 BFGS: 9931 18:38:41 -1852.694409 0.0000 BFGS: 9932 18:38:41 -1852.694408 0.0000 BFGS: 9933 18:38:41 -1852.694400 0.0000 BFGS: 9934 18:38:41 -1852.694409 0.0000 BFGS: 9935 18:38:41 -1852.694410 0.0000 BFGS: 9936 18:38:41 -1852.694408 0.0000 BFGS: 9937 18:38:41 -1852.694399 0.0000 BFGS: 9938 18:38:41 -1852.694408 0.0000 BFGS: 9939 18:38:41 -1852.694409 0.0000 BFGS: 9940 18:38:41 -1852.694399 0.0000 BFGS: 9941 18:38:41 -1852.694409 0.0000 BFGS: 9942 18:38:41 -1852.694408 0.0000 BFGS: 9943 18:38:41 -1852.694400 0.0000 BFGS: 9944 18:38:41 -1852.694409 0.0000 BFGS: 9945 18:38:41 -1852.694410 0.0000 BFGS: 9946 18:38:41 -1852.694408 0.0000 BFGS: 9947 18:38:41 -1852.694399 0.0000 BFGS: 9948 18:38:41 -1852.694409 0.0000 BFGS: 9949 18:38:41 -1852.694409 0.0000 BFGS: 9950 18:38:41 -1852.694399 0.0000 BFGS: 9951 18:38:41 -1852.694409 0.0000 BFGS: 9952 18:38:41 -1852.694408 0.0000 BFGS: 9953 18:38:41 -1852.694399 0.0000 BFGS: 9954 18:38:41 -1852.694408 0.0000 BFGS: 9955 18:38:41 -1852.694409 0.0000 BFGS: 9956 18:38:41 -1852.694409 0.0000 BFGS: 9957 18:38:41 -1852.694399 0.0000 BFGS: 9958 18:38:41 -1852.694409 0.0000 BFGS: 9959 18:38:41 -1852.694408 0.0000 BFGS: 9960 18:38:41 -1852.694400 0.0000 BFGS: 9961 18:38:41 -1852.694408 0.0000 BFGS: 9962 18:38:41 -1852.694410 0.0000 BFGS: 9963 18:38:41 -1852.694408 0.0000 BFGS: 9964 18:38:42 -1852.694399 0.0000 BFGS: 9965 18:38:42 -1852.694408 0.0000 BFGS: 9966 18:38:42 -1852.694409 0.0000 BFGS: 9967 18:38:42 -1852.694399 0.0000 BFGS: 9968 18:38:42 -1852.694409 0.0000 BFGS: 9969 18:38:42 -1852.694408 0.0000 BFGS: 9970 18:38:42 -1852.694400 0.0000 BFGS: 9971 18:38:42 -1852.694409 0.0000 BFGS: 9972 18:38:42 -1852.694410 0.0000 BFGS: 9973 18:38:42 -1852.694408 0.0000 BFGS: 9974 18:38:42 -1852.694399 0.0000 BFGS: 9975 18:38:42 -1852.694409 0.0000 BFGS: 9976 18:38:42 -1852.694409 0.0000 BFGS: 9977 18:38:42 -1852.694399 0.0000 BFGS: 9978 18:38:42 -1852.694408 0.0000 BFGS: 9979 18:38:42 -1852.694409 0.0000 BFGS: 9980 18:38:42 -1852.694399 0.0000 BFGS: 9981 18:38:42 -1852.694409 0.0000 BFGS: 9982 18:38:42 -1852.694408 0.0000 BFGS: 9983 18:38:42 -1852.694410 0.0000 BFGS: 9984 18:38:42 -1852.694398 0.0000 BFGS: 9985 18:38:42 -1852.694409 0.0000 BFGS: 9986 18:38:42 -1852.694408 0.0000 BFGS: 9987 18:38:42 -1852.694410 0.0000 BFGS: 9988 18:38:42 -1852.694398 0.0000 BFGS: 9989 18:38:42 -1852.694409 0.0000 BFGS: 9990 18:38:42 -1852.694408 0.0000 BFGS: 9991 18:38:42 -1852.694400 0.0000 BFGS: 9992 18:38:42 -1852.694409 0.0000 BFGS: 9993 18:38:42 -1852.694408 0.0000 BFGS: 9994 18:38:42 -1852.694400 0.0000 BFGS: 9995 18:38:42 -1852.694409 0.0000 BFGS: 9996 18:38:42 -1852.694410 0.0000 BFGS: 9997 18:38:42 -1852.694408 0.0000 BFGS: 9998 18:38:43 -1852.694399 0.0000 BFGS: 9999 18:38:43 -1852.694408 0.0000 BFGS: 10000 18:38:43 -1852.694409 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5518149644484092e-07 eV/Angstrom Maximum stress component: 2.3374405713381834e-09 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 = [[2.85537589e-01 2.50000000e-01 1.25000000e-01] [2.14462411e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.85537589e-01 3.75000000e-01] [7.50000000e-01 7.14462411e-01 8.75000000e-01] [7.14462411e-01 2.50000000e-01 1.25000000e-01] [7.85537589e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.14462411e-01 8.75000000e-01] [2.50000000e-01 7.85537589e-01 3.75000000e-01] [7.85537589e-01 7.50000000e-01 6.25000000e-01] [7.14462411e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.85537589e-01 8.75000000e-01] [2.50000000e-01 2.14462411e-01 3.75000000e-01] [2.14462411e-01 7.50000000e-01 6.25000000e-01] [2.85537589e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.14462411e-01 3.75000000e-01] [7.50000000e-01 2.85537589e-01 8.75000000e-01] [2.41190129e-01 2.41190129e-01 0.00000000e+00] [2.58809871e-01 2.58809871e-01 5.00000000e-01] [7.58809871e-01 7.41190129e-01 2.50000000e-01] [7.41190129e-01 7.58809871e-01 7.50000000e-01] [2.58809871e-01 2.41190129e-01 7.50000000e-01] [2.41190129e-01 2.58809871e-01 2.50000000e-01] [7.41190129e-01 7.41190129e-01 5.00000000e-01] [7.58809871e-01 7.58809871e-01 3.96066422e-32] [7.58809871e-01 2.58809871e-01 2.50000000e-01] [7.41190129e-01 2.41190129e-01 7.50000000e-01] [2.41190129e-01 7.58809871e-01 0.00000000e+00] [2.58809871e-01 7.41190129e-01 5.00000000e-01] [7.41190129e-01 2.58809871e-01 5.00000000e-01] [7.58809871e-01 2.41190129e-01 0.00000000e+00] [2.58809871e-01 7.58809871e-01 7.50000000e-01] [2.41190129e-01 7.41190129e-01 2.50000000e-01] [0.00000000e+00 8.00350085e-01 3.13396812e-01] [5.00000000e-01 6.99649915e-01 8.13396812e-01] [1.99649915e-01 5.00000000e-01 5.63396812e-01] [3.00350085e-01 0.00000000e+00 6.33968117e-02] [5.00000000e-01 8.00350085e-01 4.36603188e-01] [0.00000000e+00 6.99649915e-01 9.36603188e-01] [3.00350085e-01 5.00000000e-01 1.86603188e-01] [1.99649915e-01 5.56745170e-32 6.86603188e-01] [8.00350085e-01 0.00000000e+00 6.86603188e-01] [6.99649915e-01 5.00000000e-01 1.86603188e-01] [6.99649915e-01 0.00000000e+00 6.33968117e-02] [8.00350085e-01 5.00000000e-01 5.63396812e-01] [5.00000000e-01 3.00350085e-01 8.13396812e-01] [0.00000000e+00 1.99649915e-01 3.13396812e-01] [2.72992325e-32 3.00350085e-01 9.36603188e-01] [5.00000000e-01 1.99649915e-01 4.36603188e-01] [0.00000000e+00 1.95288272e-01 7.00555210e-01] [5.00000000e-01 3.04711728e-01 2.00555210e-01] [8.04711728e-01 5.00000000e-01 9.50555210e-01] [6.95288272e-01 0.00000000e+00 4.50555210e-01] [5.00000000e-01 1.95288272e-01 4.94447899e-02] [3.91417763e-32 3.04711728e-01 5.49444790e-01] [6.95288272e-01 5.00000000e-01 7.99444790e-01] [8.04711728e-01 0.00000000e+00 2.99444790e-01] [1.95288272e-01 0.00000000e+00 2.99444790e-01] [3.04711728e-01 5.00000000e-01 7.99444790e-01] [3.04711728e-01 0.00000000e+00 4.50555210e-01] [1.95288272e-01 5.00000000e-01 9.50555210e-01] [5.00000000e-01 6.95288272e-01 2.00555210e-01] [2.62309239e-32 8.04711728e-01 7.00555210e-01] [4.88107621e-32 6.95288272e-01 5.49444790e-01] [5.00000000e-01 8.04711728e-01 4.94447899e-02] [3.27683669e-01 1.73492636e-01 4.41163828e-01] [1.72316331e-01 3.26507364e-01 9.41163828e-01] [8.26507364e-01 8.27683669e-01 6.91163828e-01] [6.73492636e-01 6.72316331e-01 1.91163828e-01] [1.72316331e-01 1.73492636e-01 3.08836172e-01] [3.27683669e-01 3.26507364e-01 8.08836172e-01] [6.73492636e-01 8.27683669e-01 5.88361724e-02] [8.26507364e-01 6.72316331e-01 5.58836172e-01] [6.72316331e-01 3.26507364e-01 8.08836172e-01] [8.27683669e-01 1.73492636e-01 3.08836172e-01] [1.73492636e-01 6.72316331e-01 5.58836172e-01] [3.26507364e-01 8.27683669e-01 5.88361724e-02] [8.27683669e-01 3.26507364e-01 9.41163828e-01] [6.72316331e-01 1.73492636e-01 4.41163828e-01] [3.26507364e-01 6.72316331e-01 1.91163828e-01] [1.73492636e-01 8.27683669e-01 6.91163828e-01] [8.27683669e-01 6.73492636e-01 9.41163828e-01] [6.72316331e-01 8.26507364e-01 4.41163828e-01] [3.26507364e-01 3.27683669e-01 1.91163828e-01] [1.73492636e-01 1.72316331e-01 6.91163828e-01] [6.72316331e-01 6.73492636e-01 8.08836172e-01] [8.27683669e-01 8.26507364e-01 3.08836172e-01] [1.73492636e-01 3.27683669e-01 5.58836172e-01] [3.26507364e-01 1.72316331e-01 5.88361724e-02] [1.72316331e-01 8.26507364e-01 3.08836172e-01] [3.27683669e-01 6.73492636e-01 8.08836172e-01] [6.73492636e-01 1.72316331e-01 5.88361724e-02] [8.26507364e-01 3.27683669e-01 5.58836172e-01] [3.27683669e-01 8.26507364e-01 4.41163828e-01] [1.72316331e-01 6.73492636e-01 9.41163828e-01] [8.26507364e-01 1.72316331e-01 6.91163828e-01] [6.73492636e-01 3.27683669e-01 1.91163828e-01]] cellpar = Cell([[9.187811964343236, -2.441354814272401e-36, 2.0772517621375546e-38], [-1.981625381510415e-37, 9.187811964343242, 3.440232052205271e-18], [6.965604933759448e-37, 7.692575834582078e-18, 20.996896054627456]]) forces = [[ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [-2.31025539e-46 1.07115060e-08 -2.67367766e-25] [ 2.31025539e-46 -1.07115060e-08 -1.39700016e-25] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [-3.03999197e-23 -1.07115060e-08 -1.39700016e-25] [-2.31025539e-46 1.07115060e-08 4.01075537e-27] [ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [-2.31025539e-46 1.07115060e-08 4.11078537e-25] [ 2.31025539e-46 -1.07115060e-08 -4.01075537e-27] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [ 2.31025539e-46 -1.07115060e-08 -4.01075537e-27] [-2.31025539e-46 1.07115060e-08 -1.31678505e-25] [-1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 -1.43774785e-09 -1.38227639e-24] [-1.43774785e-09 1.43774785e-09 4.29474257e-25] [ 1.43774785e-09 -1.43774785e-09 1.93057370e-25] [-1.43774785e-09 1.43774785e-09 3.85803292e-24] [-1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 -6.77808578e-25] [-1.43774785e-09 -1.43774785e-09 2.13771040e-24] [-1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [-1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 -8.93881137e-25] [-1.43774785e-09 -1.43774785e-09 -4.05892594e-24] [-1.71340981e-46 4.48515037e-09 -2.24887974e-09] [-7.24790566e-29 -4.48515037e-09 -2.24887974e-09] [-4.48515037e-09 -8.38411781e-28 -2.24887974e-09] [ 4.48515037e-09 -8.23915970e-28 -2.24887974e-09] [ 2.89916227e-29 4.48515037e-09 2.24887974e-09] [ 1.71340981e-46 -4.48515037e-09 2.24887974e-09] [ 4.48515037e-09 8.52907593e-28 2.24887974e-09] [-4.48515037e-09 8.52907593e-28 2.24887974e-09] [ 4.48515037e-09 9.68874083e-28 2.24887974e-09] [-4.48515037e-09 8.81899215e-28 2.24887974e-09] [-4.48515037e-09 -8.81899215e-28 -2.24887974e-09] [ 4.48515037e-09 -7.22445291e-28 -2.24887974e-09] [-1.44958113e-29 4.48515037e-09 -2.24887974e-09] [ 2.89916227e-29 -4.48515037e-09 -2.24887974e-09] [-2.21302800e-47 4.48515037e-09 2.24887974e-09] [ 1.44958113e-29 -4.48515037e-09 2.24887974e-09] [-4.22975991e-45 8.77424203e-08 -7.04558224e-08] [ 2.89916227e-29 -8.77424203e-08 -7.04558224e-08] [-8.77424203e-08 -2.57112378e-26 -7.04558224e-08] [ 8.77424203e-08 -2.57257336e-26 -7.04558224e-08] [-2.89916227e-29 8.77424203e-08 7.04558224e-08] [ 5.79832453e-29 -8.77424203e-08 7.04558224e-08] [ 8.77424203e-08 2.58127085e-26 7.04558224e-08] [-8.77424203e-08 2.58127085e-26 7.04558224e-08] [ 8.77424203e-08 2.57257336e-26 7.04558224e-08] [-8.77424203e-08 2.56822462e-26 7.04558224e-08] [-8.77424203e-08 -2.59286750e-26 -7.04558224e-08] [ 8.77424203e-08 -2.57547252e-26 -7.04558224e-08] [ 8.69748680e-29 8.77424203e-08 -7.04558224e-08] [ 2.89916227e-29 -8.77424203e-08 -7.04558224e-08] [-2.89916227e-29 8.77424203e-08 7.04558224e-08] [ 2.89916227e-29 -8.77424203e-08 7.04558224e-08] [ 7.58068761e-09 -1.55181496e-07 7.90042907e-09] [-7.58068761e-09 1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [-7.58068761e-09 1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-1.55181496e-07 7.58068761e-09 7.90042907e-09] [ 7.58068761e-09 -1.55181496e-07 7.90042907e-09] [-7.58068761e-09 1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [-7.58068761e-09 1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-1.55181496e-07 7.58068761e-09 7.90042907e-09]] stress = [ 2.33744057e-09 2.33744057e-09 7.09096352e-10 -5.05775262e-25 4.53123027e-47 -3.41921252e-62] energy per atom = -19.29890009337233 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 18:38:47 -1831.878881 4.0230 BFGS: 1 18:38:47 -1839.304982 1.3289 BFGS: 2 18:38:48 -1840.283142 0.6555 BFGS: 3 18:38:48 -1840.943465 0.6514 BFGS: 4 18:38:48 -1841.173641 0.5513 BFGS: 5 18:38:48 -1841.279648 0.5609 BFGS: 6 18:38:48 -1841.327022 0.5489 BFGS: 7 18:38:48 -1841.359368 0.5311 BFGS: 8 18:38:48 -1841.384041 0.5161 BFGS: 9 18:38:48 -1841.420345 0.4946 BFGS: 10 18:38:48 -1841.454053 0.4776 BFGS: 11 18:38:48 -1841.481701 0.4638 BFGS: 12 18:38:48 -1841.512287 0.4520 BFGS: 13 18:38:48 -1841.540020 0.4418 BFGS: 14 18:38:48 -1841.559572 0.4326 BFGS: 15 18:38:48 -1841.583419 0.4239 BFGS: 16 18:38:48 -1841.605769 0.4156 BFGS: 17 18:38:48 -1841.627618 0.4074 BFGS: 18 18:38:48 -1841.649080 0.3991 BFGS: 19 18:38:48 -1841.666067 0.3910 BFGS: 20 18:38:48 -1841.687083 0.3825 BFGS: 21 18:38:48 -1841.707794 0.3738 BFGS: 22 18:38:48 -1841.727782 0.3649 BFGS: 23 18:38:48 -1841.747011 0.3556 BFGS: 24 18:38:48 -1841.759830 0.3462 BFGS: 25 18:38:48 -1841.776856 0.3362 BFGS: 26 18:38:48 -1841.793170 0.3257 BFGS: 27 18:38:48 -1841.807883 0.3147 BFGS: 28 18:38:48 -1841.821125 0.3031 BFGS: 29 18:38:48 -1841.828194 0.2910 BFGS: 30 18:38:49 -1841.839735 0.2781 BFGS: 31 18:38:49 -1841.850332 0.2645 BFGS: 32 18:38:49 -1841.860589 0.2502 BFGS: 33 18:38:49 -1841.870628 0.2352 BFGS: 34 18:38:49 -1841.880599 0.2195 BFGS: 35 18:38:49 -1841.890912 0.2032 BFGS: 36 18:38:49 -1841.901721 0.1864 BFGS: 37 18:38:49 -1841.912837 0.1691 BFGS: 38 18:38:49 -1841.924284 0.1515 BFGS: 39 18:38:49 -1841.925208 0.1339 BFGS: 40 18:38:49 -1841.936727 0.1272 BFGS: 41 18:38:49 -1841.942761 0.1207 BFGS: 42 18:38:49 -1841.954062 0.1112 BFGS: 43 18:38:49 -1841.964227 0.0982 BFGS: 44 18:38:49 -1841.967742 0.0809 BFGS: 45 18:38:49 -1841.974651 0.0585 BFGS: 46 18:38:49 -1841.978044 0.0427 BFGS: 47 18:38:49 -1841.978810 0.0428 BFGS: 48 18:38:49 -1841.979875 0.0438 BFGS: 49 18:38:49 -1841.979882 0.0443 BFGS: 50 18:38:49 -1841.980276 0.0455 BFGS: 51 18:38:49 -1841.981242 0.0468 BFGS: 52 18:38:49 -1841.982094 0.0479 BFGS: 53 18:38:49 -1841.983245 0.0471 BFGS: 54 18:38:49 -1841.983835 0.0447 BFGS: 55 18:38:49 -1841.984376 0.0419 BFGS: 56 18:38:49 -1841.984711 0.0380 BFGS: 57 18:38:49 -1841.985821 0.0317 BFGS: 58 18:38:49 -1841.988208 0.0392 BFGS: 59 18:38:49 -1842.001674 0.0460 BFGS: 60 18:38:49 -1842.004430 0.0508 BFGS: 61 18:38:49 -1842.007633 0.0540 BFGS: 62 18:38:49 -1842.011162 0.0563 BFGS: 63 18:38:49 -1842.014730 0.0579 BFGS: 64 18:38:49 -1842.018383 0.0590 BFGS: 65 18:38:50 -1842.022392 0.0597 BFGS: 66 18:38:50 -1842.031895 0.0602 BFGS: 67 18:38:50 -1842.035933 0.0602 BFGS: 68 18:38:50 -1842.039813 0.0600 BFGS: 69 18:38:50 -1842.044009 0.0596 BFGS: 70 18:38:50 -1842.048228 0.0591 BFGS: 71 18:38:50 -1842.052218 0.0584 BFGS: 72 18:38:50 -1842.056116 0.0576 BFGS: 73 18:38:50 -1842.060133 0.0566 BFGS: 74 18:38:50 -1842.064083 0.0556 BFGS: 75 18:38:50 -1842.067837 0.0544 BFGS: 76 18:38:50 -1842.071681 0.0532 BFGS: 77 18:38:50 -1842.075313 0.0518 BFGS: 78 18:38:50 -1842.078846 0.0505 BFGS: 79 18:38:50 -1842.082331 0.0490 BFGS: 80 18:38:50 -1842.085806 0.0475 BFGS: 81 18:38:50 -1842.094419 0.0459 BFGS: 82 18:38:50 -1842.097039 0.0445 BFGS: 83 18:38:50 -1842.100202 0.0429 BFGS: 84 18:38:50 -1842.105822 0.0412 BFGS: 85 18:38:50 -1842.108777 0.0397 BFGS: 86 18:38:50 -1842.111355 0.0380 BFGS: 87 18:38:50 -1842.119367 0.0365 BFGS: 88 18:38:50 -1842.142555 0.0348 BFGS: 89 18:38:50 -1842.144822 0.0334 BFGS: 90 18:38:50 -1842.147047 0.0318 BFGS: 91 18:38:50 -1842.149217 0.0302 BFGS: 92 18:38:50 -1842.151272 0.0286 BFGS: 93 18:38:50 -1842.153137 0.0269 BFGS: 94 18:38:50 -1842.165054 0.0251 BFGS: 95 18:38:50 -1842.166540 0.0235 BFGS: 96 18:38:50 -1842.172590 0.0220 BFGS: 97 18:38:50 -1842.174030 0.0203 BFGS: 98 18:38:50 -1842.175490 0.0186 BFGS: 99 18:38:50 -1842.176580 0.0169 BFGS: 100 18:38:51 -1842.182913 0.0152 BFGS: 101 18:38:51 -1842.183684 0.0136 BFGS: 102 18:38:51 -1842.184620 0.0119 BFGS: 103 18:38:51 -1842.185096 0.0102 BFGS: 104 18:38:51 -1842.190163 0.0084 BFGS: 105 18:38:51 -1842.190071 0.0066 BFGS: 106 18:38:51 -1842.190364 0.0048 BFGS: 107 18:38:51 -1842.190503 0.0030 BFGS: 108 18:38:51 -1842.190672 0.0011 BFGS: 109 18:38:51 -1842.190686 0.0004 BFGS: 110 18:38:51 -1842.190681 0.0002 BFGS: 111 18:38:51 -1842.190624 0.0001 BFGS: 112 18:38:51 -1842.190670 0.0001 BFGS: 113 18:38:51 -1842.190660 0.0000 BFGS: 114 18:38:51 -1842.190639 0.0000 BFGS: 115 18:38:51 -1842.190673 0.0000 BFGS: 116 18:38:51 -1842.190608 0.0000 BFGS: 117 18:38:51 -1842.190678 0.0000 BFGS: 118 18:38:51 -1842.190683 0.0000 BFGS: 119 18:38:51 -1842.190689 0.0000 BFGS: 120 18:38:51 -1842.190685 0.0000 BFGS: 121 18:38:51 -1842.190656 0.0000 BFGS: 122 18:38:51 -1842.190692 0.0000 BFGS: 123 18:38:51 -1842.190642 0.0000 BFGS: 124 18:38:51 -1842.190665 0.0000 BFGS: 125 18:38:51 -1842.190606 0.0000 BFGS: 126 18:38:51 -1842.190650 0.0000 BFGS: 127 18:38:51 -1842.190667 0.0000 BFGS: 128 18:38:51 -1842.190667 0.0000 BFGS: 129 18:38:51 -1842.190653 0.0000 BFGS: 130 18:38:51 -1842.190665 0.0000 BFGS: 131 18:38:51 -1842.190652 0.0000 BFGS: 132 18:38:51 -1842.190668 0.0000 BFGS: 133 18:38:51 -1842.190671 0.0000 BFGS: 134 18:38:51 -1842.190657 0.0000 BFGS: 135 18:38:52 -1842.190664 0.0000 BFGS: 136 18:38:52 -1842.190671 0.0000 BFGS: 137 18:38:52 -1842.190672 0.0000 BFGS: 138 18:38:52 -1842.190667 0.0000 BFGS: 139 18:38:52 -1842.190681 0.0000 BFGS: 140 18:38:52 -1842.190668 0.0000 BFGS: 141 18:38:52 -1842.190672 0.0000 BFGS: 142 18:38:52 -1842.190670 0.0000 BFGS: 143 18:38:52 -1842.190670 0.0000 BFGS: 144 18:38:52 -1842.190670 0.0000 BFGS: 145 18:38:52 -1842.190670 0.0000 BFGS: 146 18:38:52 -1842.190668 0.0000 BFGS: 147 18:38:52 -1842.190671 0.0000 BFGS: 148 18:38:52 -1842.190662 0.0000 BFGS: 149 18:38:52 -1842.190672 0.0000 BFGS: 150 18:38:52 -1842.190670 0.0000 BFGS: 151 18:38:52 -1842.190670 0.0000 BFGS: 152 18:38:52 -1842.190668 0.0000 BFGS: 153 18:38:52 -1842.190671 0.0000 BFGS: 154 18:38:52 -1842.190662 0.0000 BFGS: 155 18:38:52 -1842.190672 0.0000 BFGS: 156 18:38:52 -1842.190670 0.0000 BFGS: 157 18:38:52 -1842.190669 0.0000 BFGS: 158 18:38:52 -1842.190670 0.0000 BFGS: 159 18:38:52 -1842.190670 0.0000 BFGS: 160 18:38:52 -1842.190670 0.0000 BFGS: 161 18:38:52 -1842.190670 0.0000 BFGS: 162 18:38:52 -1842.190662 0.0000 BFGS: 163 18:38:52 -1842.190668 0.0000 BFGS: 164 18:38:52 -1842.190663 0.0000 BFGS: 165 18:38:52 -1842.190670 0.0000 BFGS: 166 18:38:52 -1842.190670 0.0000 BFGS: 167 18:38:52 -1842.190670 0.0000 BFGS: 168 18:38:52 -1842.190670 0.0000 BFGS: 169 18:38:52 -1842.190669 0.0000 BFGS: 170 18:38:53 -1842.190671 0.0000 BFGS: 171 18:38:53 -1842.190670 0.0000 BFGS: 172 18:38:53 -1842.190669 0.0000 BFGS: 173 18:38:53 -1842.190670 0.0000 BFGS: 174 18:38:53 -1842.190670 0.0000 BFGS: 175 18:38:53 -1842.190670 0.0000 BFGS: 176 18:38:53 -1842.190670 0.0000 BFGS: 177 18:38:53 -1842.190668 0.0000 BFGS: 178 18:38:53 -1842.190671 0.0000 BFGS: 179 18:38:53 -1842.190668 0.0000 BFGS: 180 18:38:53 -1842.190670 0.0000 BFGS: 181 18:38:53 -1842.190670 0.0000 BFGS: 182 18:38:53 -1842.190670 0.0000 BFGS: 183 18:38:53 -1842.190670 0.0000 BFGS: 184 18:38:53 -1842.190670 0.0000 BFGS: 185 18:38:53 -1842.190670 0.0000 BFGS: 186 18:38:53 -1842.190668 0.0000 BFGS: 187 18:38:53 -1842.190671 0.0000 BFGS: 188 18:38:53 -1842.190670 0.0000 BFGS: 189 18:38:53 -1842.190668 0.0000 BFGS: 190 18:38:53 -1842.190670 0.0000 BFGS: 191 18:38:53 -1842.190670 0.0000 BFGS: 192 18:38:53 -1842.190670 0.0000 BFGS: 193 18:38:53 -1842.190669 0.0000 BFGS: 194 18:38:53 -1842.190671 0.0000 BFGS: 195 18:38:53 -1842.190668 0.0000 BFGS: 196 18:38:53 -1842.190670 0.0000 BFGS: 197 18:38:53 -1842.190670 0.0000 BFGS: 198 18:38:53 -1842.190670 0.0000 BFGS: 199 18:38:53 -1842.190668 0.0000 BFGS: 200 18:38:53 -1842.190671 0.0000 BFGS: 201 18:38:53 -1842.190669 0.0000 BFGS: 202 18:38:53 -1842.190670 0.0000 BFGS: 203 18:38:53 -1842.190670 0.0000 BFGS: 204 18:38:53 -1842.190670 0.0000 BFGS: 205 18:38:54 -1842.190668 0.0000 BFGS: 206 18:38:54 -1842.190671 0.0000 BFGS: 207 18:38:54 -1842.190670 0.0000 BFGS: 208 18:38:54 -1842.190668 0.0000 BFGS: 209 18:38:54 -1842.190670 0.0000 BFGS: 210 18:38:54 -1842.190670 0.0000 BFGS: 211 18:38:54 -1842.190669 0.0000 BFGS: 212 18:38:54 -1842.190671 0.0000 BFGS: 213 18:38:54 -1842.190670 0.0000 BFGS: 214 18:38:54 -1842.190668 0.0000 BFGS: 215 18:38:54 -1842.190670 0.0000 BFGS: 216 18:38:54 -1842.190670 0.0000 BFGS: 217 18:38:54 -1842.190671 0.0000 BFGS: 218 18:38:54 -1842.190668 0.0000 BFGS: 219 18:38:54 -1842.190670 0.0000 BFGS: 220 18:38:54 -1842.190668 0.0000 BFGS: 221 18:38:54 -1842.190670 0.0000 BFGS: 222 18:38:54 -1842.190668 0.0000 BFGS: 223 18:38:54 -1842.190670 0.0000 BFGS: 224 18:38:54 -1842.190671 0.0000 BFGS: 225 18:38:54 -1842.190670 0.0000 BFGS: 226 18:38:54 -1842.190669 0.0000 BFGS: 227 18:38:54 -1842.190670 0.0000 BFGS: 228 18:38:54 -1842.190670 0.0000 BFGS: 229 18:38:54 -1842.190670 0.0000 BFGS: 230 18:38:54 -1842.190668 0.0000 BFGS: 231 18:38:54 -1842.190671 0.0000 BFGS: 232 18:38:54 -1842.190670 0.0000 BFGS: 233 18:38:54 -1842.190668 0.0000 BFGS: 234 18:38:54 -1842.190670 0.0000 BFGS: 235 18:38:54 -1842.190670 0.0000 BFGS: 236 18:38:54 -1842.190669 0.0000 BFGS: 237 18:38:54 -1842.190671 0.0000 BFGS: 238 18:38:54 -1842.190670 0.0000 BFGS: 239 18:38:54 -1842.190668 0.0000 BFGS: 240 18:38:55 -1842.190670 0.0000 BFGS: 241 18:38:55 -1842.190670 0.0000 BFGS: 242 18:38:55 -1842.190670 0.0000 BFGS: 243 18:38:55 -1842.190670 0.0000 BFGS: 244 18:38:55 -1842.190670 0.0000 BFGS: 245 18:38:55 -1842.190670 0.0000 BFGS: 246 18:38:55 -1842.190670 0.0000 BFGS: 247 18:38:55 -1842.190668 0.0000 BFGS: 248 18:38:55 -1842.190670 0.0000 BFGS: 249 18:38:55 -1842.190671 0.0000 BFGS: 250 18:38:55 -1842.190668 0.0000 BFGS: 251 18:38:55 -1842.190670 0.0000 BFGS: 252 18:38:55 -1842.190670 0.0000 BFGS: 253 18:38:55 -1842.190668 0.0000 BFGS: 254 18:38:55 -1842.190670 0.0000 BFGS: 255 18:38:55 -1842.190671 0.0000 BFGS: 256 18:38:55 -1842.190668 0.0000 BFGS: 257 18:38:55 -1842.190670 0.0000 BFGS: 258 18:38:55 -1842.190670 0.0000 BFGS: 259 18:38:55 -1842.190670 0.0000 BFGS: 260 18:38:55 -1842.190669 0.0000 BFGS: 261 18:38:55 -1842.190671 0.0000 BFGS: 262 18:38:55 -1842.190670 0.0000 BFGS: 263 18:38:55 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-1842.190670 0.0000 BFGS: 9783 18:43:29 -1842.190669 0.0000 BFGS: 9784 18:43:29 -1842.190670 0.0000 BFGS: 9785 18:43:29 -1842.190670 0.0000 BFGS: 9786 18:43:29 -1842.190670 0.0000 BFGS: 9787 18:43:29 -1842.190670 0.0000 BFGS: 9788 18:43:29 -1842.190670 0.0000 BFGS: 9789 18:43:29 -1842.190668 0.0000 BFGS: 9790 18:43:29 -1842.190670 0.0000 BFGS: 9791 18:43:29 -1842.190670 0.0000 BFGS: 9792 18:43:29 -1842.190671 0.0000 BFGS: 9793 18:43:29 -1842.190668 0.0000 BFGS: 9794 18:43:29 -1842.190670 0.0000 BFGS: 9795 18:43:29 -1842.190670 0.0000 BFGS: 9796 18:43:29 -1842.190668 0.0000 BFGS: 9797 18:43:29 -1842.190670 0.0000 BFGS: 9798 18:43:29 -1842.190671 0.0000 BFGS: 9799 18:43:30 -1842.190668 0.0000 BFGS: 9800 18:43:30 -1842.190670 0.0000 BFGS: 9801 18:43:30 -1842.190670 0.0000 BFGS: 9802 18:43:30 -1842.190670 0.0000 BFGS: 9803 18:43:30 -1842.190668 0.0000 BFGS: 9804 18:43:30 -1842.190671 0.0000 BFGS: 9805 18:43:30 -1842.190668 0.0000 BFGS: 9806 18:43:30 -1842.190670 0.0000 BFGS: 9807 18:43:30 -1842.190670 0.0000 BFGS: 9808 18:43:30 -1842.190670 0.0000 BFGS: 9809 18:43:30 -1842.190668 0.0000 BFGS: 9810 18:43:30 -1842.190671 0.0000 BFGS: 9811 18:43:30 -1842.190670 0.0000 BFGS: 9812 18:43:30 -1842.190668 0.0000 BFGS: 9813 18:43:30 -1842.190670 0.0000 BFGS: 9814 18:43:30 -1842.190670 0.0000 BFGS: 9815 18:43:30 -1842.190670 0.0000 BFGS: 9816 18:43:30 -1842.190670 0.0000 BFGS: 9817 18:43:30 -1842.190670 0.0000 BFGS: 9818 18:43:30 -1842.190670 0.0000 BFGS: 9819 18:43:30 -1842.190668 0.0000 BFGS: 9820 18:43:30 -1842.190670 0.0000 BFGS: 9821 18:43:30 -1842.190670 0.0000 BFGS: 9822 18:43:30 -1842.190671 0.0000 BFGS: 9823 18:43:30 -1842.190668 0.0000 BFGS: 9824 18:43:30 -1842.190670 0.0000 BFGS: 9825 18:43:30 -1842.190669 0.0000 BFGS: 9826 18:43:30 -1842.190670 0.0000 BFGS: 9827 18:43:30 -1842.190670 0.0000 BFGS: 9828 18:43:30 -1842.190671 0.0000 BFGS: 9829 18:43:30 -1842.190668 0.0000 BFGS: 9830 18:43:30 -1842.190670 0.0000 BFGS: 9831 18:43:30 -1842.190670 0.0000 BFGS: 9832 18:43:30 -1842.190669 0.0000 BFGS: 9833 18:43:30 -1842.190671 0.0000 BFGS: 9834 18:43:31 -1842.190670 0.0000 BFGS: 9835 18:43:31 -1842.190668 0.0000 BFGS: 9836 18:43:31 -1842.190670 0.0000 BFGS: 9837 18:43:31 -1842.190670 0.0000 BFGS: 9838 18:43:31 -1842.190670 0.0000 BFGS: 9839 18:43:31 -1842.190669 0.0000 BFGS: 9840 18:43:31 -1842.190671 0.0000 BFGS: 9841 18:43:31 -1842.190670 0.0000 BFGS: 9842 18:43:31 -1842.190668 0.0000 BFGS: 9843 18:43:31 -1842.190670 0.0000 BFGS: 9844 18:43:31 -1842.190670 0.0000 BFGS: 9845 18:43:31 -1842.190668 0.0000 BFGS: 9846 18:43:31 -1842.190671 0.0000 BFGS: 9847 18:43:31 -1842.190670 0.0000 BFGS: 9848 18:43:31 -1842.190668 0.0000 BFGS: 9849 18:43:31 -1842.190670 0.0000 BFGS: 9850 18:43:31 -1842.190670 0.0000 BFGS: 9851 18:43:31 -1842.190670 0.0000 BFGS: 9852 18:43:31 -1842.190670 0.0000 BFGS: 9853 18:43:31 -1842.190670 0.0000 BFGS: 9854 18:43:31 -1842.190670 0.0000 BFGS: 9855 18:43:31 -1842.190668 0.0000 BFGS: 9856 18:43:31 -1842.190670 0.0000 BFGS: 9857 18:43:31 -1842.190671 0.0000 BFGS: 9858 18:43:31 -1842.190668 0.0000 BFGS: 9859 18:43:31 -1842.190670 0.0000 BFGS: 9860 18:43:31 -1842.190670 0.0000 BFGS: 9861 18:43:31 -1842.190670 0.0000 BFGS: 9862 18:43:31 -1842.190668 0.0000 BFGS: 9863 18:43:31 -1842.190671 0.0000 BFGS: 9864 18:43:31 -1842.190668 0.0000 BFGS: 9865 18:43:31 -1842.190670 0.0000 BFGS: 9866 18:43:31 -1842.190670 0.0000 BFGS: 9867 18:43:31 -1842.190670 0.0000 BFGS: 9868 18:43:31 -1842.190669 0.0000 BFGS: 9869 18:43:32 -1842.190671 0.0000 BFGS: 9870 18:43:32 -1842.190670 0.0000 BFGS: 9871 18:43:32 -1842.190668 0.0000 BFGS: 9872 18:43:32 -1842.190670 0.0000 BFGS: 9873 18:43:32 -1842.190670 0.0000 BFGS: 9874 18:43:32 -1842.190670 0.0000 BFGS: 9875 18:43:32 -1842.190668 0.0000 BFGS: 9876 18:43:32 -1842.190671 0.0000 BFGS: 9877 18:43:32 -1842.190670 0.0000 BFGS: 9878 18:43:32 -1842.190668 0.0000 BFGS: 9879 18:43:32 -1842.190670 0.0000 BFGS: 9880 18:43:32 -1842.190670 0.0000 BFGS: 9881 18:43:32 -1842.190668 0.0000 BFGS: 9882 18:43:32 -1842.190671 0.0000 BFGS: 9883 18:43:32 -1842.190670 0.0000 BFGS: 9884 18:43:32 -1842.190668 0.0000 BFGS: 9885 18:43:32 -1842.190670 0.0000 BFGS: 9886 18:43:32 -1842.190670 0.0000 BFGS: 9887 18:43:32 -1842.190670 0.0000 BFGS: 9888 18:43:32 -1842.190670 0.0000 BFGS: 9889 18:43:32 -1842.190670 0.0000 BFGS: 9890 18:43:32 -1842.190670 0.0000 BFGS: 9891 18:43:32 -1842.190669 0.0000 BFGS: 9892 18:43:32 -1842.190670 0.0000 BFGS: 9893 18:43:32 -1842.190670 0.0000 BFGS: 9894 18:43:32 -1842.190671 0.0000 BFGS: 9895 18:43:32 -1842.190668 0.0000 BFGS: 9896 18:43:32 -1842.190670 0.0000 BFGS: 9897 18:43:32 -1842.190670 0.0000 BFGS: 9898 18:43:32 -1842.190668 0.0000 BFGS: 9899 18:43:32 -1842.190671 0.0000 BFGS: 9900 18:43:32 -1842.190668 0.0000 BFGS: 9901 18:43:32 -1842.190670 0.0000 BFGS: 9902 18:43:32 -1842.190670 0.0000 BFGS: 9903 18:43:33 -1842.190670 0.0000 BFGS: 9904 18:43:33 -1842.190668 0.0000 BFGS: 9905 18:43:33 -1842.190671 0.0000 BFGS: 9906 18:43:33 -1842.190670 0.0000 BFGS: 9907 18:43:33 -1842.190668 0.0000 BFGS: 9908 18:43:33 -1842.190670 0.0000 BFGS: 9909 18:43:33 -1842.190670 0.0000 BFGS: 9910 18:43:33 -1842.190670 0.0000 BFGS: 9911 18:43:33 -1842.190668 0.0000 BFGS: 9912 18:43:33 -1842.190671 0.0000 BFGS: 9913 18:43:33 -1842.190670 0.0000 BFGS: 9914 18:43:33 -1842.190668 0.0000 BFGS: 9915 18:43:33 -1842.190670 0.0000 BFGS: 9916 18:43:33 -1842.190670 0.0000 BFGS: 9917 18:43:33 -1842.190670 0.0000 BFGS: 9918 18:43:33 -1842.190670 0.0000 BFGS: 9919 18:43:33 -1842.190670 0.0000 BFGS: 9920 18:43:33 -1842.190668 0.0000 BFGS: 9921 18:43:33 -1842.190670 0.0000 BFGS: 9922 18:43:33 -1842.190670 0.0000 BFGS: 9923 18:43:33 -1842.190671 0.0000 BFGS: 9924 18:43:33 -1842.190668 0.0000 BFGS: 9925 18:43:33 -1842.190670 0.0000 BFGS: 9926 18:43:33 -1842.190670 0.0000 BFGS: 9927 18:43:33 -1842.190669 0.0000 BFGS: 9928 18:43:33 -1842.190670 0.0000 BFGS: 9929 18:43:33 -1842.190671 0.0000 BFGS: 9930 18:43:33 -1842.190668 0.0000 BFGS: 9931 18:43:33 -1842.190670 0.0000 BFGS: 9932 18:43:33 -1842.190670 0.0000 BFGS: 9933 18:43:33 -1842.190669 0.0000 BFGS: 9934 18:43:33 -1842.190670 0.0000 BFGS: 9935 18:43:33 -1842.190671 0.0000 BFGS: 9936 18:43:33 -1842.190668 0.0000 BFGS: 9937 18:43:33 -1842.190670 0.0000 BFGS: 9938 18:43:34 -1842.190670 0.0000 BFGS: 9939 18:43:34 -1842.190670 0.0000 BFGS: 9940 18:43:34 -1842.190668 0.0000 BFGS: 9941 18:43:34 -1842.190671 0.0000 BFGS: 9942 18:43:34 -1842.190670 0.0000 BFGS: 9943 18:43:34 -1842.190668 0.0000 BFGS: 9944 18:43:34 -1842.190670 0.0000 BFGS: 9945 18:43:34 -1842.190670 0.0000 BFGS: 9946 18:43:34 -1842.190670 0.0000 BFGS: 9947 18:43:34 -1842.190668 0.0000 BFGS: 9948 18:43:34 -1842.190671 0.0000 BFGS: 9949 18:43:34 -1842.190670 0.0000 BFGS: 9950 18:43:34 -1842.190669 0.0000 BFGS: 9951 18:43:34 -1842.190670 0.0000 BFGS: 9952 18:43:34 -1842.190670 0.0000 BFGS: 9953 18:43:34 -1842.190670 0.0000 BFGS: 9954 18:43:34 -1842.190670 0.0000 BFGS: 9955 18:43:34 -1842.190670 0.0000 BFGS: 9956 18:43:34 -1842.190668 0.0000 BFGS: 9957 18:43:34 -1842.190670 0.0000 BFGS: 9958 18:43:34 -1842.190670 0.0000 BFGS: 9959 18:43:34 -1842.190671 0.0000 BFGS: 9960 18:43:34 -1842.190668 0.0000 BFGS: 9961 18:43:34 -1842.190670 0.0000 BFGS: 9962 18:43:34 -1842.190670 0.0000 BFGS: 9963 18:43:34 -1842.190668 0.0000 BFGS: 9964 18:43:34 -1842.190670 0.0000 BFGS: 9965 18:43:34 -1842.190671 0.0000 BFGS: 9966 18:43:34 -1842.190668 0.0000 BFGS: 9967 18:43:34 -1842.190670 0.0000 BFGS: 9968 18:43:34 -1842.190670 0.0000 BFGS: 9969 18:43:34 -1842.190670 0.0000 BFGS: 9970 18:43:34 -1842.190668 0.0000 BFGS: 9971 18:43:34 -1842.190671 0.0000 BFGS: 9972 18:43:34 -1842.190668 0.0000 BFGS: 9973 18:43:34 -1842.190670 0.0000 BFGS: 9974 18:43:35 -1842.190670 0.0000 BFGS: 9975 18:43:35 -1842.190670 0.0000 BFGS: 9976 18:43:35 -1842.190668 0.0000 BFGS: 9977 18:43:35 -1842.190671 0.0000 BFGS: 9978 18:43:35 -1842.190670 0.0000 BFGS: 9979 18:43:35 -1842.190668 0.0000 BFGS: 9980 18:43:35 -1842.190670 0.0000 BFGS: 9981 18:43:35 -1842.190670 0.0000 BFGS: 9982 18:43:35 -1842.190670 0.0000 BFGS: 9983 18:43:35 -1842.190670 0.0000 BFGS: 9984 18:43:35 -1842.190670 0.0000 BFGS: 9985 18:43:35 -1842.190670 0.0000 BFGS: 9986 18:43:35 -1842.190668 0.0000 BFGS: 9987 18:43:35 -1842.190670 0.0000 BFGS: 9988 18:43:35 -1842.190670 0.0000 BFGS: 9989 18:43:35 -1842.190671 0.0000 BFGS: 9990 18:43:35 -1842.190668 0.0000 BFGS: 9991 18:43:35 -1842.190670 0.0000 BFGS: 9992 18:43:35 -1842.190669 0.0000 BFGS: 9993 18:43:35 -1842.190670 0.0000 BFGS: 9994 18:43:35 -1842.190670 0.0000 BFGS: 9995 18:43:35 -1842.190671 0.0000 BFGS: 9996 18:43:35 -1842.190668 0.0000 BFGS: 9997 18:43:35 -1842.190670 0.0000 BFGS: 9998 18:43:35 -1842.190670 0.0000 BFGS: 9999 18:43:35 -1842.190669 0.0000 BFGS: 10000 18:43:35 -1842.190671 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0136278663835525e-07 eV/Angstrom Maximum stress component: 1.2553371339171917e-09 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 = [[7.10074411e-01 2.50000000e-01 1.25000000e-01] [7.89925589e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.10074411e-01 3.75000000e-01] [7.50000000e-01 2.89925589e-01 8.75000000e-01] [2.89925589e-01 2.50000000e-01 1.25000000e-01] [2.10074411e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.89925589e-01 8.75000000e-01] [2.50000000e-01 2.10074411e-01 3.75000000e-01] [2.10074411e-01 7.50000000e-01 6.25000000e-01] [2.89925589e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.10074411e-01 8.75000000e-01] [2.50000000e-01 7.89925589e-01 3.75000000e-01] [7.89925589e-01 7.50000000e-01 6.25000000e-01] [7.10074411e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.89925589e-01 3.75000000e-01] [7.50000000e-01 7.10074411e-01 8.75000000e-01] [2.95869132e-01 2.95869132e-01 0.00000000e+00] [2.04130868e-01 2.04130868e-01 5.00000000e-01] [7.04130868e-01 7.95869132e-01 2.50000000e-01] [7.95869132e-01 7.04130868e-01 7.50000000e-01] [2.04130868e-01 2.95869132e-01 7.50000000e-01] [2.95869132e-01 2.04130868e-01 2.50000000e-01] [7.95869132e-01 7.95869132e-01 5.00000000e-01] [7.04130868e-01 7.04130868e-01 5.58820379e-31] [7.04130868e-01 2.04130868e-01 2.50000000e-01] [7.95869132e-01 2.95869132e-01 7.50000000e-01] [2.95869132e-01 7.04130868e-01 0.00000000e+00] [2.04130868e-01 7.95869132e-01 5.00000000e-01] [7.95869132e-01 2.04130868e-01 5.00000000e-01] [7.04130868e-01 2.95869132e-01 1.94446683e-31] [2.04130868e-01 7.04130868e-01 7.50000000e-01] [2.95869132e-01 7.95869132e-01 2.50000000e-01] [1.00000000e+00 3.44366468e-01 6.81489351e-01] [5.00000000e-01 1.55633532e-01 1.81489351e-01] [6.55633532e-01 5.00000000e-01 9.31489351e-01] [8.44366468e-01 4.48736253e-32 4.31489351e-01] [5.00000000e-01 3.44366468e-01 6.85106494e-02] [1.00000000e+00 1.55633532e-01 5.68510649e-01] [8.44366468e-01 5.00000000e-01 8.18510649e-01] [6.55633532e-01 4.98595836e-32 3.18510649e-01] [3.44366468e-01 1.03458636e-31 3.18510649e-01] [1.55633532e-01 5.00000000e-01 8.18510649e-01] [1.55633532e-01 5.85850108e-32 4.31489351e-01] [3.44366468e-01 5.00000000e-01 9.31489351e-01] [5.00000000e-01 8.44366468e-01 1.81489351e-01] [1.00000000e+00 6.55633532e-01 6.81489351e-01] [1.00000000e+00 8.44366468e-01 5.68510649e-01] [5.00000000e-01 6.55633532e-01 6.85106494e-02] [1.00000000e+00 7.07614282e-01 8.27350391e-01] [5.00000000e-01 7.92385718e-01 3.27350391e-01] [2.92385718e-01 5.00000000e-01 7.73503913e-02] [2.07614282e-01 5.50948399e-31 5.77350391e-01] [5.00000000e-01 7.07614282e-01 9.22649609e-01] [1.00000000e+00 7.92385718e-01 4.22649609e-01] [2.07614282e-01 5.00000000e-01 6.72649609e-01] [2.92385718e-01 1.60173912e-31 1.72649609e-01] [7.07614282e-01 0.00000000e+00 1.72649609e-01] [7.92385718e-01 5.00000000e-01 6.72649609e-01] [7.92385718e-01 3.58989002e-31 5.77350391e-01] [7.07614282e-01 5.00000000e-01 7.73503913e-02] [5.00000000e-01 2.07614282e-01 3.27350391e-01] [1.00000000e+00 2.92385718e-01 8.27350391e-01] [1.00000000e+00 2.07614282e-01 4.22649609e-01] [5.00000000e-01 2.92385718e-01 9.22649609e-01] [1.55778622e-01 8.35141326e-01 4.31156997e-01] [3.44221378e-01 6.64858674e-01 9.31156997e-01] [1.64858674e-01 6.55778622e-01 6.81156997e-01] [3.35141326e-01 8.44221378e-01 1.81156997e-01] [3.44221378e-01 8.35141326e-01 3.18843003e-01] [1.55778622e-01 6.64858674e-01 8.18843003e-01] [3.35141326e-01 6.55778622e-01 6.88430033e-02] [1.64858674e-01 8.44221378e-01 5.68843003e-01] [8.44221378e-01 6.64858674e-01 8.18843003e-01] [6.55778622e-01 8.35141326e-01 3.18843003e-01] [8.35141326e-01 8.44221378e-01 5.68843003e-01] [6.64858674e-01 6.55778622e-01 6.88430033e-02] [6.55778622e-01 6.64858674e-01 9.31156997e-01] [8.44221378e-01 8.35141326e-01 4.31156997e-01] [6.64858674e-01 8.44221378e-01 1.81156997e-01] [8.35141326e-01 6.55778622e-01 6.81156997e-01] [6.55778622e-01 3.35141326e-01 9.31156997e-01] [8.44221378e-01 1.64858674e-01 4.31156997e-01] [6.64858674e-01 1.55778622e-01 1.81156997e-01] [8.35141326e-01 3.44221378e-01 6.81156997e-01] [8.44221378e-01 3.35141326e-01 8.18843003e-01] [6.55778622e-01 1.64858674e-01 3.18843003e-01] [8.35141326e-01 1.55778622e-01 5.68843003e-01] [6.64858674e-01 3.44221378e-01 6.88430033e-02] [3.44221378e-01 1.64858674e-01 3.18843003e-01] [1.55778622e-01 3.35141326e-01 8.18843003e-01] [3.35141326e-01 3.44221378e-01 6.88430033e-02] [1.64858674e-01 1.55778622e-01 5.68843003e-01] [1.55778622e-01 1.64858674e-01 4.31156997e-01] [3.44221378e-01 3.35141326e-01 9.31156997e-01] [1.64858674e-01 3.44221378e-01 6.81156997e-01] [3.35141326e-01 1.55778622e-01 1.81156997e-01]] cellpar = Cell([[9.888531551053045, -2.501031794352229e-37, 9.028880676615473e-40], [4.412617246959077e-37, 9.888531551053044, 1.002425935283403e-16], [1.99810265152545e-38, 1.96142656467759e-16, 21.615948655975373]]) forces = [[ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 2.86278455e-48 6.41540694e-11 -7.15205243e-23] [-3.27184063e-23 -6.41540694e-11 -3.57612376e-23] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-3.27184063e-23 -6.41540694e-11 3.57599370e-23] [ 6.54368127e-23 6.41540694e-11 -3.57599370e-23] [ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 2.86278455e-48 6.41540694e-11 -7.15205243e-23] [-3.27184063e-23 -6.41540694e-11 -6.50346340e-28] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-3.27184063e-23 -6.41540694e-11 -6.50346340e-28] [ 3.27184063e-23 6.41540694e-11 6.50346340e-28] [ 9.44416080e-09 9.44416080e-09 -3.56648494e-23] [-9.44416080e-09 -9.44416080e-09 3.56648494e-23] [-9.44416080e-09 9.44416080e-09 -1.71928522e-23] [ 9.44416080e-09 -9.44416080e-09 3.84592886e-24] [-9.44416080e-09 9.44416080e-09 -9.97028275e-24] [ 9.44416080e-09 -9.44416080e-09 6.63699643e-24] [ 9.44416080e-09 9.44416080e-09 -3.56648494e-23] [-9.44416080e-09 -9.44416080e-09 3.56648494e-23] [-9.44416080e-09 -9.44416080e-09 5.08983011e-23] [ 9.44416080e-09 9.44416080e-09 -4.92256386e-23] [ 9.44416080e-09 -9.44416080e-09 -9.57378927e-26] [-9.44416080e-09 9.44416080e-09 9.57378927e-26] [ 9.44416080e-09 -9.44416080e-09 -9.57378927e-26] [-9.44416080e-09 9.44416080e-09 9.57378927e-26] [-9.44416080e-09 -9.44416080e-09 2.09346356e-23] [ 9.44416080e-09 9.44416080e-09 -5.29068194e-23] [-6.24054076e-29 9.60640098e-08 1.01362787e-07] [-6.24054076e-29 -9.60640098e-08 1.01362787e-07] [-9.60640098e-08 9.19638950e-25 1.01362787e-07] [ 9.60640098e-08 9.20044586e-25 1.01362787e-07] [-9.36081114e-29 9.60640098e-08 -1.01362787e-07] [ 6.24054076e-29 -9.60640098e-08 -1.01362787e-07] [ 9.60640098e-08 -9.19701356e-25 -1.01362787e-07] [-9.60640098e-08 -9.19857369e-25 -1.01362787e-07] [ 9.60640098e-08 -9.19670153e-25 -1.01362787e-07] [-9.60640098e-08 -9.19763761e-25 -1.01362787e-07] [-9.60640098e-08 9.19670153e-25 1.01362787e-07] [ 9.60640098e-08 9.19763761e-25 1.01362787e-07] [-1.24810815e-28 9.60640098e-08 1.01362787e-07] [-1.24810815e-28 -9.60640098e-08 1.01362787e-07] [ 6.24054076e-29 9.60640098e-08 -1.01362787e-07] [-4.38041668e-45 -9.60640098e-08 -1.01362787e-07] [-1.95016899e-30 1.95340348e-09 3.85981915e-10] [ 3.12027038e-29 -1.95340348e-09 3.85981915e-10] [-1.95340348e-09 3.50239165e-27 3.85981915e-10] [ 1.95340348e-09 3.62720247e-27 3.85981915e-10] [-9.36081114e-29 1.95340348e-09 -3.85981915e-10] [-4.68040557e-29 -1.95340348e-09 -3.85981915e-10] [ 1.95340348e-09 -3.47118895e-27 -3.85981915e-10] [-1.95340348e-09 -3.50239165e-27 -3.85981915e-10] [ 1.95340348e-09 -3.53359435e-27 -3.85981915e-10] [-1.95340348e-09 -3.47118895e-27 -3.85981915e-10] [-1.95340348e-09 3.62720247e-27 3.85981915e-10] [ 1.95340348e-09 3.56479706e-27 3.85981915e-10] [-3.12027038e-29 1.95340348e-09 3.85981915e-10] [ 5.07043937e-29 -1.95340348e-09 3.85981915e-10] [-1.95016899e-29 1.95340348e-09 -3.85981915e-10] [-8.75246538e-47 -1.95340348e-09 -3.85981915e-10] [ 4.14685552e-09 -1.97692676e-09 6.66698666e-09] [-4.14685552e-09 1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [-4.14685552e-09 1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-1.97692676e-09 4.14685552e-09 6.66698666e-09] [ 4.14685552e-09 -1.97692676e-09 6.66698666e-09] [-4.14685552e-09 1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [-4.14685552e-09 1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-1.97692676e-09 4.14685552e-09 6.66698666e-09]] stress = [ 5.40808512e-10 5.40808512e-10 1.25533713e-09 -3.35656544e-26 5.04493357e-48 7.38156872e-64] energy per atom = -19.189486158591105 =============================================== 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