element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 14:51:53 -329.060500 0.222014 BFGS: 1 14:51:53 -329.070125 0.170711 BFGS: 2 14:51:54 -329.087657 0.119469 BFGS: 3 14:51:54 -329.090460 0.132802 BFGS: 4 14:51:54 -329.095460 0.115733 BFGS: 5 14:51:54 -329.097866 0.083153 BFGS: 6 14:51:54 -329.101365 0.084492 BFGS: 7 14:51:54 -329.103581 0.092150 BFGS: 8 14:51:54 -329.103316 0.093458 BFGS: 9 14:51:54 -329.104122 0.104265 BFGS: 10 14:51:54 -329.107868 0.135497 BFGS: 11 14:51:55 -329.111303 0.149993 BFGS: 12 14:51:55 -329.112957 0.142610 BFGS: 13 14:51:55 -329.118302 0.138518 BFGS: 14 14:51:55 -329.122490 0.152773 BFGS: 15 14:51:55 -329.131829 0.256406 BFGS: 16 14:51:55 -329.145054 0.301564 BFGS: 17 14:51:55 -329.156558 0.308305 BFGS: 18 14:51:55 -329.168585 0.291917 BFGS: 19 14:51:55 -329.182558 0.278444 BFGS: 20 14:51:55 -329.197024 0.307478 BFGS: 21 14:51:56 -329.210728 0.329550 BFGS: 22 14:51:56 -329.225487 0.344650 BFGS: 23 14:51:56 -329.237327 0.352789 BFGS: 24 14:51:56 -329.248051 0.354035 BFGS: 25 14:51:56 -329.260891 0.348166 BFGS: 26 14:51:56 -329.271345 0.335124 BFGS: 27 14:51:56 -329.282539 0.314137 BFGS: 28 14:51:56 -329.292041 0.284683 BFGS: 29 14:51:56 -329.304586 0.245357 BFGS: 30 14:51:57 -329.314686 0.195271 BFGS: 31 14:51:57 -329.324575 0.170914 BFGS: 32 14:51:57 -329.331345 0.143621 BFGS: 33 14:51:57 -329.334171 0.150772 BFGS: 34 14:51:57 -329.336170 0.133679 BFGS: 35 14:51:57 -329.337831 0.128175 BFGS: 36 14:51:57 -329.339059 0.114041 BFGS: 37 14:51:57 -329.340999 0.096987 BFGS: 38 14:51:57 -329.345889 0.123495 BFGS: 39 14:51:57 -329.354814 0.167122 BFGS: 40 14:51:58 -329.364249 0.192269 BFGS: 41 14:51:58 -329.373587 0.201328 BFGS: 42 14:51:58 -329.382608 0.199086 BFGS: 43 14:51:58 -329.392249 0.188350 BFGS: 44 14:51:58 -329.402056 0.170805 BFGS: 45 14:51:58 -329.410808 0.147423 BFGS: 46 14:51:58 -329.419657 0.133790 BFGS: 47 14:51:58 -329.425728 0.138322 BFGS: 48 14:51:58 -329.432384 0.139402 BFGS: 49 14:51:59 -329.436056 0.136513 BFGS: 50 14:51:59 -329.441648 0.129668 BFGS: 51 14:51:59 -329.443139 0.122894 BFGS: 52 14:51:59 -329.446867 0.110385 BFGS: 53 14:51:59 -329.454229 0.101292 BFGS: 54 14:51:59 -329.462900 0.116608 BFGS: 55 14:51:59 -329.473064 0.128630 BFGS: 56 14:51:59 -329.483938 0.132768 BFGS: 57 14:51:59 -329.493342 0.131807 BFGS: 58 14:51:59 -329.501417 0.126854 BFGS: 59 14:52:00 -329.510892 0.118781 BFGS: 60 14:52:00 -329.518984 0.108100 BFGS: 61 14:52:00 -329.529305 0.094975 BFGS: 62 14:52:00 -329.535960 0.081690 BFGS: 63 14:52:00 -329.541698 0.062331 BFGS: 64 14:52:00 -329.545992 0.053637 BFGS: 65 14:52:00 -329.548097 0.031045 BFGS: 66 14:52:00 -329.550418 0.023195 BFGS: 67 14:52:00 -329.550600 0.021404 BFGS: 68 14:52:01 -329.550622 0.020870 BFGS: 69 14:52:01 -329.547909 0.018850 BFGS: 70 14:52:01 -329.547945 0.017852 BFGS: 71 14:52:01 -329.548035 0.015382 BFGS: 72 14:52:01 -329.548246 0.010352 BFGS: 73 14:52:01 -329.548505 0.008257 BFGS: 74 14:52:01 -329.549332 0.004783 BFGS: 75 14:52:01 -329.549462 0.001335 BFGS: 76 14:52:01 -329.549473 0.000402 BFGS: 77 14:52:02 -329.549475 0.000114 BFGS: 78 14:52:02 -329.549469 0.000035 BFGS: 79 14:52:02 -329.549475 0.000006 BFGS: 80 14:52:02 -329.549475 0.000003 BFGS: 81 14:52:02 -329.549476 0.000001 BFGS: 82 14:52:02 -329.549470 0.000001 BFGS: 83 14:52:02 -329.549473 0.000001 BFGS: 84 14:52:02 -329.549473 0.000001 BFGS: 85 14:52:02 -329.549472 0.000000 BFGS: 86 14:52:03 -329.549471 0.000001 BFGS: 87 14:52:03 -329.549472 0.000000 BFGS: 88 14:52:03 -329.549354 0.000032 BFGS: 89 14:52:03 -329.549472 0.000001 BFGS: 90 14:52:03 -329.549473 0.000001 BFGS: 91 14:52:03 -329.549471 0.000001 BFGS: 92 14:52:03 -329.549470 0.000000 BFGS: 93 14:52:03 -329.549474 0.000037 BFGS: 94 14:52:03 -329.549254 0.000040 BFGS: 95 14:52:04 -329.549477 0.000018 BFGS: 96 14:52:04 -329.549466 0.000008 BFGS: 97 14:52:04 -329.549473 0.000003 BFGS: 98 14:52:04 -329.549466 0.000002 BFGS: 99 14:52:04 -329.549467 0.000002 BFGS: 100 14:52:04 -329.549474 0.000001 BFGS: 101 14:52:04 -329.549473 0.000001 BFGS: 102 14:52:04 -329.549471 0.000001 BFGS: 103 14:52:04 -329.549470 0.000002 BFGS: 104 14:52:05 -329.549349 0.000027 BFGS: 105 14:52:05 -329.549475 0.000013 BFGS: 106 14:52:05 -329.549469 0.000001 BFGS: 107 14:52:05 -329.549472 0.000001 BFGS: 108 14:52:05 -329.549470 0.000001 BFGS: 109 14:52:05 -329.549470 0.000001 BFGS: 110 14:52:05 -329.549472 0.000001 BFGS: 111 14:52:05 -329.549472 0.000001 BFGS: 112 14:52:06 -329.549472 0.000001 BFGS: 113 14:52:06 -329.549470 0.000001 BFGS: 114 14:52:06 -329.549352 0.000026 BFGS: 115 14:52:06 -329.549468 0.000002 BFGS: 116 14:52:06 -329.549470 0.000001 BFGS: 117 14:52:06 -329.549471 0.000001 BFGS: 118 14:52:06 -329.549473 0.000001 BFGS: 119 14:52:07 -329.549473 0.000001 BFGS: 120 14:52:07 -329.549472 0.000000 BFGS: 121 14:52:07 -329.549470 0.000001 BFGS: 122 14:52:07 -329.549474 0.000001 BFGS: 123 14:52:07 -329.549471 0.000000 BFGS: 124 14:52:07 -329.549470 0.000000 BFGS: 125 14:52:07 -329.549471 0.000000 BFGS: 126 14:52:07 -329.549471 0.000000 BFGS: 127 14:52:08 -329.549472 0.000001 BFGS: 128 14:52:08 -329.549471 0.000000 BFGS: 129 14:52:08 -329.549470 0.000000 BFGS: 130 14:52:08 -329.549472 0.000000 BFGS: 131 14:52:08 -329.549472 0.000001 BFGS: 132 14:52:08 -329.549471 0.000000 BFGS: 133 14:52:08 -329.549470 0.000000 BFGS: 134 14:52:08 -329.549473 0.000001 BFGS: 135 14:52:09 -329.549470 0.000000 BFGS: 136 14:52:09 -329.549471 0.000000 BFGS: 137 14:52:09 -329.549470 0.000000 BFGS: 138 14:52:09 -329.549473 0.000001 BFGS: 139 14:52:09 -329.549470 0.000000 BFGS: 140 14:52:09 -329.549471 0.000000 BFGS: 141 14:52:09 -329.549470 0.000000 BFGS: 142 14:52:10 -329.549351 0.000033 BFGS: 143 14:52:10 -329.549473 0.000030 BFGS: 144 14:52:10 -329.549475 0.000013 BFGS: 145 14:52:10 -329.549468 0.000007 BFGS: 146 14:52:10 -329.549475 0.000007 BFGS: 147 14:52:10 -329.549479 0.000004 BFGS: 148 14:52:10 -329.549471 0.000002 BFGS: 149 14:52:10 -329.549472 0.000001 BFGS: 150 14:52:11 -329.549474 0.000001 BFGS: 151 14:52:11 -329.549472 0.000000 BFGS: 152 14:52:11 -329.549350 0.000026 BFGS: 153 14:52:11 -329.549470 0.000002 BFGS: 154 14:52:11 -329.549472 0.000001 BFGS: 155 14:52:11 -329.549474 0.000001 BFGS: 156 14:52:11 -329.549473 0.000001 BFGS: 157 14:52:11 -329.549471 0.000000 BFGS: 158 14:52:12 -329.549472 0.000001 BFGS: 159 14:52:12 -329.549469 0.000000 BFGS: 160 14:52:12 -329.549471 0.000000 BFGS: 161 14:52:12 -329.549471 0.000000 BFGS: 162 14:52:12 -329.549472 0.000001 BFGS: 163 14:52:12 -329.549470 0.000000 BFGS: 164 14:52:12 -329.549472 0.000001 BFGS: 165 14:52:13 -329.549470 0.000000 BFGS: 166 14:52:13 -329.549471 0.000001 BFGS: 167 14:52:13 -329.549349 0.000033 BFGS: 168 14:52:13 -329.549475 0.000024 BFGS: 169 14:52:13 -329.549469 0.000016 BFGS: 170 14:52:13 -329.549471 0.000003 BFGS: 171 14:52:13 -329.549478 0.000002 BFGS: 172 14:52:13 -329.549479 0.000002 BFGS: 173 14:52:14 -329.549476 0.000001 BFGS: 174 14:52:14 -329.549471 0.000000 BFGS: 175 14:52:14 -329.549473 0.000001 BFGS: 176 14:52:14 -329.549472 0.000001 BFGS: 177 14:52:14 -329.549478 0.000004 BFGS: 178 14:52:14 -329.549472 0.000001 BFGS: 179 14:52:14 -329.549474 0.000001 BFGS: 180 14:52:15 -329.549472 0.000001 BFGS: 181 14:52:15 -329.549472 0.000001 BFGS: 182 14:52:15 -329.549472 0.000001 BFGS: 183 14:52:15 -329.549469 0.000001 BFGS: 184 14:52:15 -329.549471 0.000001 BFGS: 185 14:52:15 -329.549473 0.000001 BFGS: 186 14:52:15 -329.549474 0.000001 BFGS: 187 14:52:15 -329.549470 0.000001 BFGS: 188 14:52:16 -329.549472 0.000001 BFGS: 189 14:52:16 -329.549471 0.000001 BFGS: 190 14:52:16 -329.549472 0.000001 BFGS: 191 14:52:16 -329.549473 0.000001 BFGS: 192 14:52:16 -329.549471 0.000001 BFGS: 193 14:52:16 -329.549471 0.000019 BFGS: 194 14:52:17 -329.549473 0.000001 BFGS: 195 14:52:17 -329.549473 0.000001 BFGS: 196 14:52:17 -329.549473 0.000001 BFGS: 197 14:52:17 -329.549473 0.000001 BFGS: 198 14:52:17 -329.549473 0.000001 BFGS: 199 14:52:17 -329.549474 0.000001 BFGS: 200 14:52:17 -329.549351 0.000033 BFGS: 201 14:52:18 -329.549472 0.000001 BFGS: 202 14:52:18 -329.549473 0.000001 BFGS: 203 14:52:18 -329.549351 0.000033 BFGS: 204 14:52:18 -329.549472 0.000001 BFGS: 205 14:52:18 -329.549473 0.000001 BFGS: 206 14:52:18 -329.549473 0.000001 BFGS: 207 14:52:18 -329.549473 0.000001 BFGS: 208 14:52:19 -329.549472 0.000001 BFGS: 209 14:52:19 -329.549473 0.000001 BFGS: 210 14:52:19 -329.549473 0.000001 BFGS: 211 14:52:19 -329.549473 0.000001 BFGS: 212 14:52:19 -329.549473 0.000001 BFGS: 213 14:52:19 -329.549471 0.000001 BFGS: 214 14:52:19 -329.549473 0.000001 BFGS: 215 14:52:20 -329.549473 0.000001 BFGS: 216 14:52:20 -329.549349 0.000033 BFGS: 217 14:52:20 -329.549473 0.000001 BFGS: 218 14:52:20 -329.549472 0.000000 BFGS: 219 14:52:20 -329.549472 0.000001 BFGS: 220 14:52:20 -329.549471 0.000000 BFGS: 221 14:52:20 -329.549472 0.000001 BFGS: 222 14:52:21 -329.549472 0.000000 BFGS: 223 14:52:21 -329.549474 0.000001 BFGS: 224 14:52:21 -329.549471 0.000000 BFGS: 225 14:52:21 -329.549472 0.000001 BFGS: 226 14:52:21 -329.549471 0.000000 BFGS: 227 14:52:22 -329.549471 0.000000 BFGS: 228 14:52:22 -329.549473 0.000001 BFGS: 229 14:52:22 -329.549470 0.000000 BFGS: 230 14:52:22 -329.549470 0.000000 BFGS: 231 14:52:22 -329.549473 0.000001 BFGS: 232 14:52:22 -329.549470 0.000000 BFGS: 233 14:52:22 -329.549472 0.000000 BFGS: 234 14:52:23 -329.549470 0.000000 BFGS: 235 14:52:23 -329.549473 0.000001 BFGS: 236 14:52:23 -329.549472 0.000000 BFGS: 237 14:52:23 -329.549473 0.000001 BFGS: 238 14:52:23 -329.549470 0.000000 BFGS: 239 14:52:23 -329.549472 0.000001 BFGS: 240 14:52:23 -329.549470 0.000000 BFGS: 241 14:52:24 -329.549473 0.000001 BFGS: 242 14:52:24 -329.549471 0.000000 BFGS: 243 14:52:24 -329.549472 0.000001 BFGS: 244 14:52:24 -329.549471 0.000000 BFGS: 245 14:52:24 -329.549471 0.000000 BFGS: 246 14:52:24 -329.549351 0.000033 BFGS: 247 14:52:25 -329.549473 0.000000 BFGS: 248 14:52:25 -329.549472 0.000000 BFGS: 249 14:52:25 -329.549472 0.000000 BFGS: 250 14:52:25 -329.549471 0.000000 BFGS: 251 14:52:25 -329.549471 0.000000 BFGS: 252 14:52:25 -329.549470 0.000000 BFGS: 253 14:52:26 -329.549471 0.000000 BFGS: 254 14:52:26 -329.549349 0.000033 BFGS: 255 14:52:26 -329.549471 0.000000 BFGS: 256 14:52:26 -329.549471 0.000000 BFGS: 257 14:52:26 -329.549472 0.000000 BFGS: 258 14:52:26 -329.549471 0.000000 BFGS: 259 14:52:27 -329.549470 0.000000 BFGS: 260 14:52:27 -329.549471 0.000000 BFGS: 261 14:52:27 -329.549471 0.000000 BFGS: 262 14:52:27 -329.549470 0.000000 BFGS: 263 14:52:27 -329.549470 0.000000 BFGS: 264 14:52:27 -329.549470 0.000000 BFGS: 265 14:52:27 -329.549470 0.000000 BFGS: 266 14:52:28 -329.549470 0.000000 BFGS: 267 14:52:28 -329.549470 0.000000 BFGS: 268 14:52:28 -329.549348 0.000033 BFGS: 269 14:52:28 -329.549470 0.000000 BFGS: 270 14:52:28 -329.549470 0.000000 BFGS: 271 14:52:29 -329.549471 0.000000 BFGS: 272 14:52:29 -329.549471 0.000000 BFGS: 273 14:52:29 -329.549471 0.000000 BFGS: 274 14:52:29 -329.549470 0.000000 BFGS: 275 14:52:29 -329.549470 0.000000 BFGS: 276 14:52:30 -329.549349 0.000033 BFGS: 277 14:52:30 -329.549471 0.000000 BFGS: 278 14:52:30 -329.549471 0.000000 BFGS: 279 14:52:30 -329.549472 0.000000 BFGS: 280 14:52:30 -329.549472 0.000000 BFGS: 281 14:52:31 -329.549471 0.000000 BFGS: 282 14:52:31 -329.549472 0.000000 BFGS: 283 14:52:31 -329.549471 0.000000 BFGS: 284 14:52:31 -329.549470 0.000000 BFGS: 285 14:52:31 -329.549471 0.000000 BFGS: 286 14:52:31 -329.549470 0.000000 BFGS: 287 14:52:31 -329.549471 0.000000 BFGS: 288 14:52:32 -329.549470 0.000000 BFGS: 289 14:52:32 -329.549471 0.000000 BFGS: 290 14:52:32 -329.549471 0.000000 BFGS: 291 14:52:32 -329.549471 0.000000 BFGS: 292 14:52:32 -329.549471 0.000000 BFGS: 293 14:52:32 -329.549471 0.000000 BFGS: 294 14:52:33 -329.549471 0.000000 BFGS: 295 14:52:33 -329.549471 0.000000 BFGS: 296 14:52:33 -329.549348 0.000032 BFGS: 297 14:52:33 -329.549350 0.000027 BFGS: 298 14:52:33 -329.549472 0.000002 BFGS: 299 14:52:33 -329.549469 0.000001 BFGS: 300 14:52:34 -329.549470 0.000000 BFGS: 301 14:52:34 -329.549347 0.000032 BFGS: 302 14:52:34 -329.549470 0.000000 BFGS: 303 14:52:34 -329.549470 0.000000 BFGS: 304 14:52:34 -329.549471 0.000000 BFGS: 305 14:52:34 -329.549470 0.000000 BFGS: 306 14:52:34 -329.549471 0.000000 BFGS: 307 14:52:35 -329.549470 0.000000 BFGS: 308 14:52:35 -329.549471 0.000000 BFGS: 309 14:52:35 -329.549472 0.000000 BFGS: 310 14:52:35 -329.549473 0.000000 BFGS: 311 14:52:35 -329.549472 0.000000 BFGS: 312 14:52:35 -329.549472 0.000000 BFGS: 313 14:52:36 -329.549472 0.000000 BFGS: 314 14:52:36 -329.549472 0.000000 BFGS: 315 14:52:36 -329.549472 0.000000 BFGS: 316 14:52:36 -329.549472 0.000000 BFGS: 317 14:52:36 -329.549472 0.000000 BFGS: 318 14:52:37 -329.549472 0.000000 BFGS: 319 14:52:37 -329.549472 0.000000 BFGS: 320 14:52:37 -329.549472 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0.000001 BFGS: 346 14:52:42 -329.549472 0.000001 BFGS: 347 14:52:43 -329.549473 0.000001 BFGS: 348 14:52:43 -329.549471 0.000001 BFGS: 349 14:52:43 -329.549473 0.000001 BFGS: 350 14:52:43 -329.549472 0.000001 BFGS: 351 14:52:43 -329.549351 0.000032 BFGS: 352 14:52:44 -329.549471 0.000001 BFGS: 353 14:52:44 -329.549472 0.000001 BFGS: 354 14:52:44 -329.549473 0.000001 BFGS: 355 14:52:44 -329.549472 0.000001 BFGS: 356 14:52:44 -329.549473 0.000001 BFGS: 357 14:52:45 -329.549472 0.000001 BFGS: 358 14:52:45 -329.549473 0.000001 BFGS: 359 14:52:45 -329.549472 0.000001 BFGS: 360 14:52:45 -329.549472 0.000001 BFGS: 361 14:52:46 -329.549472 0.000001 BFGS: 362 14:52:46 -329.549473 0.000001 BFGS: 363 14:52:46 -329.549350 0.000032 BFGS: 364 14:52:46 -329.549472 0.000001 BFGS: 365 14:52:47 -329.549472 0.000001 BFGS: 366 14:52:47 -329.549472 0.000001 BFGS: 367 14:52:47 -329.549472 0.000001 BFGS: 368 14:52:48 -329.549473 0.000001 BFGS: 369 14:52:48 -329.549472 0.000001 BFGS: 370 14:52:48 -329.549472 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-329.549471 0.000002 BFGS: 9951 15:58:01 -329.549472 0.000002 BFGS: 9952 15:58:02 -329.549471 0.000002 BFGS: 9953 15:58:02 -329.549472 0.000002 BFGS: 9954 15:58:03 -329.549471 0.000002 BFGS: 9955 15:58:03 -329.549472 0.000002 BFGS: 9956 15:58:03 -329.549471 0.000002 BFGS: 9957 15:58:04 -329.549472 0.000002 BFGS: 9958 15:58:04 -329.549471 0.000002 BFGS: 9959 15:58:04 -329.549472 0.000002 BFGS: 9960 15:58:05 -329.549471 0.000002 BFGS: 9961 15:58:05 -329.549349 0.000031 BFGS: 9962 15:58:06 -329.549473 0.000002 BFGS: 9963 15:58:06 -329.549474 0.000002 BFGS: 9964 15:58:06 -329.549472 0.000002 BFGS: 9965 15:58:07 -329.549473 0.000002 BFGS: 9966 15:58:07 -329.549350 0.000027 BFGS: 9967 15:58:08 -329.549468 0.000002 BFGS: 9968 15:58:08 -329.549469 0.000002 BFGS: 9969 15:58:08 -329.549469 0.000002 BFGS: 9970 15:58:09 -329.549467 0.000002 BFGS: 9971 15:58:09 -329.549469 0.000002 BFGS: 9972 15:58:09 -329.549468 0.000002 BFGS: 9973 15:58:10 -329.549470 0.000002 BFGS: 9974 15:58:10 -329.549469 0.000001 BFGS: 9975 15:58:11 -329.549466 0.000002 BFGS: 9976 15:58:11 -329.549346 0.000031 BFGS: 9977 15:58:11 -329.549470 0.000002 BFGS: 9978 15:58:12 -329.549469 0.000002 BFGS: 9979 15:58:12 -329.549468 0.000002 BFGS: 9980 15:58:13 -329.549469 0.000002 BFGS: 9981 15:58:13 -329.549468 0.000002 BFGS: 9982 15:58:13 -329.549469 0.000002 BFGS: 9983 15:58:14 -329.549467 0.000002 BFGS: 9984 15:58:14 -329.549469 0.000002 BFGS: 9985 15:58:14 -329.549466 0.000002 BFGS: 9986 15:58:15 -329.549469 0.000002 BFGS: 9987 15:58:15 -329.549466 0.000002 BFGS: 9988 15:58:16 -329.549468 0.000002 BFGS: 9989 15:58:16 -329.549468 0.000002 BFGS: 9990 15:58:16 -329.549469 0.000002 BFGS: 9991 15:58:17 -329.549469 0.000001 BFGS: 9992 15:58:17 -329.549466 0.000002 BFGS: 9993 15:58:18 -329.549467 0.000002 BFGS: 9994 15:58:18 -329.549468 0.000002 BFGS: 9995 15:58:18 -329.549470 0.000001 BFGS: 9996 15:58:19 -329.549468 0.000002 BFGS: 9997 15:58:19 -329.549467 0.000002 BFGS: 9998 15:58:20 -329.549467 0.000002 BFGS: 9999 15:58:20 -329.549470 0.000001 BFGS: 10000 15:58:20 -329.549466 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7888110774881758e-06 eV/Angstrom Maximum stress component: 6.799583295021397e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.08930122e-01 6.95721710e-35 0.00000000e+00] [2.91069878e-01 0.00000000e+00 5.00000000e-01] [2.08930122e-01 5.00000000e-01 0.00000000e+00] [7.91069878e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.52522483e-01 2.50000000e-01] [1.00000000e+00 3.47477517e-01 7.50000000e-01] [5.00000000e-01 1.52522483e-01 2.50000000e-01] [5.00000000e-01 8.47477517e-01 7.50000000e-01] [6.35329233e-01 2.22234205e-01 5.50028738e-01] [3.64670767e-01 7.77765795e-01 5.00287383e-02] [3.64670767e-01 2.22234205e-01 9.49971262e-01] [6.35329233e-01 7.77765795e-01 4.49971262e-01] [1.35329233e-01 7.22234205e-01 5.50028738e-01] [8.64670767e-01 2.77765795e-01 5.00287383e-02] [8.64670767e-01 7.22234205e-01 9.49971262e-01] [1.35329233e-01 2.77765795e-01 4.49971262e-01] [3.86913324e-01 1.62635518e-01 4.36375437e-01] [6.13086676e-01 8.37364482e-01 9.36375437e-01] [6.13086676e-01 1.62635518e-01 6.36245628e-02] [3.86913324e-01 8.37364482e-01 5.63624563e-01] [8.86913324e-01 6.62635518e-01 4.36375437e-01] [1.13086676e-01 3.37364482e-01 9.36375437e-01] [1.13086676e-01 6.62635518e-01 6.36245628e-02] [8.86913324e-01 3.37364482e-01 5.63624563e-01]] cellpar = Cell([4.921846344911982, 8.978509923930346, 8.122949572966931]) forces = [[ 3.66291891e-07 0.00000000e+00 0.00000000e+00] [-3.66291891e-07 0.00000000e+00 0.00000000e+00] [ 3.66291891e-07 0.00000000e+00 0.00000000e+00] [-3.66291891e-07 0.00000000e+00 0.00000000e+00] [ 1.55306087e-29 -1.26652991e-06 0.00000000e+00] [-1.55306087e-29 1.26652991e-06 0.00000000e+00] [-2.32959130e-29 -1.26652991e-06 -2.56315094e-29] [ 1.55306087e-29 1.26652991e-06 0.00000000e+00] [-1.39618490e-08 -1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 -1.16252526e-06 -3.03750967e-07] [-1.39618490e-08 1.16252526e-06 -3.03750967e-07] [-1.39618490e-08 -1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 1.16252526e-06 3.03750967e-07] [ 1.39618490e-08 -1.16252526e-06 -3.03750967e-07] [-1.39618490e-08 1.16252526e-06 -3.03750967e-07] [ 1.79325654e-07 1.78881108e-06 1.25981114e-08] [-1.79325654e-07 -1.78881108e-06 1.25981114e-08] [-1.79325654e-07 1.78881108e-06 -1.25981114e-08] [ 1.79325654e-07 -1.78881108e-06 -1.25981114e-08] [ 1.79325654e-07 1.78881108e-06 1.25981114e-08] [-1.79325654e-07 -1.78881108e-06 1.25981114e-08] [-1.79325654e-07 1.78881108e-06 -1.25981114e-08] [ 1.79325654e-07 -1.78881108e-06 -1.25981114e-08]] stress = [ 6.18778018e-08 -4.73958276e-08 6.79958330e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.731227756597308 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 15:59:06 -329.338971 1.013193 BFGS: 1 15:59:06 -329.487636 0.676842 BFGS: 2 15:59:07 -329.622748 0.390913 BFGS: 3 15:59:07 -329.644489 0.279426 BFGS: 4 15:59:07 -329.651597 0.270035 BFGS: 5 15:59:08 -329.651585 0.256424 BFGS: 6 15:59:08 -329.663705 0.253420 BFGS: 7 15:59:09 -329.675400 0.329800 BFGS: 8 15:59:09 -329.687908 0.262719 BFGS: 9 15:59:09 -329.695355 0.091705 BFGS: 10 15:59:09 -329.696563 0.069825 BFGS: 11 15:59:10 -329.697297 0.081952 BFGS: 12 15:59:10 -329.698205 0.093497 BFGS: 13 15:59:10 -329.702560 0.107554 BFGS: 14 15:59:11 -329.704454 0.117747 BFGS: 15 15:59:11 -329.706697 0.124270 BFGS: 16 15:59:12 -329.710181 0.130467 BFGS: 17 15:59:12 -329.715915 0.145079 BFGS: 18 15:59:13 -329.722071 0.152720 BFGS: 19 15:59:13 -329.727608 0.166256 BFGS: 20 15:59:14 -329.732216 0.178152 BFGS: 21 15:59:14 -329.734344 0.181787 BFGS: 22 15:59:14 -329.739305 0.178745 BFGS: 23 15:59:15 -329.744452 0.169750 BFGS: 24 15:59:15 -329.748900 0.164984 BFGS: 25 15:59:16 -329.753201 0.163834 BFGS: 26 15:59:16 -329.756532 0.151646 BFGS: 27 15:59:16 -329.760129 0.132044 BFGS: 28 15:59:17 -329.762680 0.107050 BFGS: 29 15:59:17 -329.769515 0.079267 BFGS: 30 15:59:17 -329.772311 0.073664 BFGS: 31 15:59:18 -329.774043 0.083669 BFGS: 32 15:59:18 -329.775378 0.094495 BFGS: 33 15:59:18 -329.776563 0.103210 BFGS: 34 15:59:19 -329.780500 0.111181 BFGS: 35 15:59:19 -329.783263 0.116515 BFGS: 36 15:59:20 -329.786710 0.137290 BFGS: 37 15:59:20 -329.792190 0.176202 BFGS: 38 15:59:21 -329.801761 0.185976 BFGS: 39 15:59:21 -329.807436 0.171425 BFGS: 40 15:59:21 -329.813333 0.147770 BFGS: 41 15:59:22 -329.819770 0.121463 BFGS: 42 15:59:22 -329.823187 0.099593 BFGS: 43 15:59:23 -329.825881 0.074551 BFGS: 44 15:59:23 -329.827922 0.053182 BFGS: 45 15:59:23 -329.829766 0.051886 BFGS: 46 15:59:24 -329.830033 0.050659 BFGS: 47 15:59:24 -329.830112 0.050610 BFGS: 48 15:59:24 -329.831656 0.046335 BFGS: 49 15:59:25 -329.832485 0.050287 BFGS: 50 15:59:25 -329.833709 0.059714 BFGS: 51 15:59:25 -329.834594 0.058447 BFGS: 52 15:59:26 -329.836224 0.042285 BFGS: 53 15:59:26 -329.837174 0.016598 BFGS: 54 15:59:26 -329.837296 0.003002 BFGS: 55 15:59:27 -329.837309 0.002155 BFGS: 56 15:59:27 -329.837312 0.001352 BFGS: 57 15:59:27 -329.837301 0.000693 BFGS: 58 15:59:28 -329.837305 0.000184 BFGS: 59 15:59:28 -329.837305 0.000027 BFGS: 60 15:59:29 -329.837316 0.000007 BFGS: 61 15:59:29 -329.837312 0.000001 BFGS: 62 15:59:29 -329.837313 0.000001 BFGS: 63 15:59:29 -329.837305 0.000000 BFGS: 64 15:59:30 -329.837307 0.000001 BFGS: 65 15:59:30 -329.837309 0.000000 BFGS: 66 15:59:31 -329.837305 0.000004 BFGS: 67 15:59:31 -329.837306 0.000000 BFGS: 68 15:59:32 -329.837292 0.000034 BFGS: 69 15:59:32 -329.837314 0.000004 BFGS: 70 15:59:32 -329.837308 0.000006 BFGS: 71 15:59:33 -329.837310 0.000000 BFGS: 72 15:59:33 -329.837311 0.000000 BFGS: 73 15:59:33 -329.837312 0.000000 BFGS: 74 15:59:34 -329.837312 0.000000 BFGS: 75 15:59:34 -329.837312 0.000000 BFGS: 76 15:59:34 -329.837308 0.000000 BFGS: 77 15:59:34 -329.837315 0.000000 BFGS: 78 15:59:35 -329.837311 0.000000 BFGS: 79 15:59:35 -329.837311 0.000000 BFGS: 80 15:59:35 -329.837311 0.000000 BFGS: 81 15:59:36 -329.837312 0.000000 BFGS: 82 15:59:36 -329.837311 0.000000 BFGS: 83 15:59:37 -329.837311 0.000000 BFGS: 84 15:59:37 -329.837306 0.000000 BFGS: 85 15:59:37 -329.837308 0.000000 BFGS: 86 15:59:38 -329.837309 0.000000 BFGS: 87 15:59:38 -329.837308 0.000000 BFGS: 88 15:59:38 -329.837310 0.000000 BFGS: 89 15:59:38 -329.837308 0.000000 BFGS: 90 15:59:39 -329.837309 0.000000 BFGS: 91 15:59:39 -329.837307 0.000000 BFGS: 92 15:59:39 -329.837309 0.000000 BFGS: 93 15:59:39 -329.837307 0.000000 BFGS: 94 15:59:40 -329.837308 0.000000 BFGS: 95 15:59:40 -329.837306 0.000000 BFGS: 96 15:59:41 -329.837309 0.000000 BFGS: 97 15:59:41 -329.837306 0.000000 BFGS: 98 15:59:41 -329.837308 0.000000 BFGS: 99 15:59:42 -329.837306 0.000000 BFGS: 100 15:59:42 -329.837309 0.000000 BFGS: 101 15:59:42 -329.837306 0.000000 BFGS: 102 15:59:43 -329.837309 0.000000 BFGS: 103 15:59:43 -329.837306 0.000000 BFGS: 104 15:59:43 -329.837309 0.000000 BFGS: 105 15:59:43 -329.837307 0.000000 BFGS: 106 15:59:44 -329.837309 0.000000 BFGS: 107 15:59:44 -329.837307 0.000000 BFGS: 108 15:59:44 -329.837308 0.000000 BFGS: 109 15:59:45 -329.837306 0.000000 BFGS: 110 15:59:45 -329.837309 0.000000 BFGS: 111 15:59:46 -329.837306 0.000000 BFGS: 112 15:59:46 -329.837309 0.000000 BFGS: 113 15:59:46 -329.837307 0.000000 BFGS: 114 15:59:46 -329.837294 0.000034 BFGS: 115 15:59:47 -329.837311 0.000004 BFGS: 116 15:59:47 -329.837315 0.000002 BFGS: 117 15:59:48 -329.837304 0.000001 BFGS: 118 15:59:48 -329.837313 0.000000 BFGS: 119 15:59:48 -329.837311 0.000000 BFGS: 120 15:59:49 -329.837312 0.000000 BFGS: 121 15:59:49 -329.837311 0.000000 BFGS: 122 15:59:50 -329.837313 0.000000 BFGS: 123 15:59:50 -329.837312 0.000000 BFGS: 124 15:59:51 -329.837312 0.000000 BFGS: 125 15:59:51 -329.837312 0.000000 BFGS: 126 15:59:51 -329.837312 0.000000 BFGS: 127 15:59:52 -329.837312 0.000000 BFGS: 128 15:59:52 -329.837313 0.000000 BFGS: 129 15:59:52 -329.837295 0.000033 BFGS: 130 15:59:53 -329.837314 0.000002 BFGS: 131 15:59:53 -329.837313 0.000001 BFGS: 132 15:59:53 -329.837313 0.000001 BFGS: 133 15:59:54 -329.837311 0.000001 BFGS: 134 15:59:54 -329.837306 0.000000 BFGS: 135 15:59:54 -329.837312 0.000001 BFGS: 136 15:59:55 -329.837305 0.000000 BFGS: 137 15:59:55 -329.837313 0.000000 BFGS: 138 15:59:56 -329.837311 0.000001 BFGS: 139 15:59:56 -329.837310 0.000001 BFGS: 140 15:59:56 -329.837312 0.000001 BFGS: 141 15:59:57 -329.837306 0.000000 BFGS: 142 15:59:57 -329.837308 0.000000 BFGS: 143 15:59:57 -329.837308 0.000000 BFGS: 144 15:59:58 -329.837307 0.000000 BFGS: 145 15:59:58 -329.837308 0.000000 BFGS: 146 15:59:58 -329.837308 0.000000 BFGS: 147 15:59:59 -329.837306 0.000000 BFGS: 148 15:59:59 -329.837308 0.000000 BFGS: 149 15:59:59 -329.837308 0.000000 BFGS: 150 16:00:00 -329.837307 0.000000 BFGS: 151 16:00:00 -329.837307 0.000000 BFGS: 152 16:00:00 -329.837307 0.000000 BFGS: 153 16:00:01 -329.837308 0.000000 BFGS: 154 16:00:01 -329.837307 0.000000 BFGS: 155 16:00:02 -329.837308 0.000000 BFGS: 156 16:00:02 -329.837307 0.000000 BFGS: 157 16:00:02 -329.837306 0.000000 BFGS: 158 16:00:02 -329.837307 0.000000 BFGS: 159 16:00:03 -329.837307 0.000000 BFGS: 160 16:00:03 -329.837307 0.000000 BFGS: 161 16:00:03 -329.837307 0.000000 BFGS: 162 16:00:04 -329.837307 0.000000 BFGS: 163 16:00:04 -329.837307 0.000000 BFGS: 164 16:00:04 -329.837307 0.000000 BFGS: 165 16:00:04 -329.837307 0.000000 BFGS: 166 16:00:05 -329.837307 0.000000 BFGS: 167 16:00:05 -329.837307 0.000000 BFGS: 168 16:00:05 -329.837307 0.000000 BFGS: 169 16:00:06 -329.837307 0.000000 BFGS: 170 16:00:06 -329.837307 0.000000 BFGS: 171 16:00:07 -329.837307 0.000000 BFGS: 172 16:00:07 -329.837307 0.000000 BFGS: 173 16:00:08 -329.837307 0.000000 BFGS: 174 16:00:08 -329.837307 0.000000 BFGS: 175 16:00:09 -329.837307 0.000000 BFGS: 176 16:00:09 -329.837307 0.000000 BFGS: 177 16:00:09 -329.837307 0.000000 BFGS: 178 16:00:10 -329.837307 0.000000 BFGS: 179 16:00:10 -329.837307 0.000000 BFGS: 180 16:00:10 -329.837307 0.000000 BFGS: 181 16:00:11 -329.837307 0.000000 BFGS: 182 16:00:11 -329.837307 0.000000 BFGS: 183 16:00:12 -329.837307 0.000000 BFGS: 184 16:00:12 -329.837307 0.000000 BFGS: 185 16:00:12 -329.837308 0.000000 BFGS: 186 16:00:13 -329.837308 0.000000 BFGS: 187 16:00:13 -329.837307 0.000000 BFGS: 188 16:00:14 -329.837309 0.000000 BFGS: 189 16:00:14 -329.837308 0.000000 BFGS: 190 16:00:14 -329.837307 0.000000 BFGS: 191 16:00:15 -329.837308 0.000000 BFGS: 192 16:00:15 -329.837309 0.000000 BFGS: 193 16:00:15 -329.837307 0.000000 BFGS: 194 16:00:16 -329.837308 0.000000 BFGS: 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0.000001 BFGS: 9731 16:26:10 -329.837318 0.000001 BFGS: 9732 16:26:10 -329.837317 0.000001 BFGS: 9733 16:26:10 -329.837317 0.000001 BFGS: 9734 16:26:10 -329.837318 0.000001 BFGS: 9735 16:26:11 -329.837315 0.000001 BFGS: 9736 16:26:11 -329.837318 0.000001 BFGS: 9737 16:26:11 -329.837317 0.000001 BFGS: 9738 16:26:11 -329.837317 0.000001 BFGS: 9739 16:26:11 -329.837317 0.000001 BFGS: 9740 16:26:11 -329.837318 0.000001 BFGS: 9741 16:26:11 -329.837315 0.000001 BFGS: 9742 16:26:11 -329.837318 0.000001 BFGS: 9743 16:26:11 -329.837317 0.000001 BFGS: 9744 16:26:11 -329.837317 0.000001 BFGS: 9745 16:26:11 -329.837317 0.000001 BFGS: 9746 16:26:12 -329.837302 0.000032 BFGS: 9747 16:26:12 -329.837316 0.000001 BFGS: 9748 16:26:12 -329.837318 0.000002 BFGS: 9749 16:26:12 -329.837317 0.000001 BFGS: 9750 16:26:12 -329.837317 0.000001 BFGS: 9751 16:26:12 -329.837317 0.000001 BFGS: 9752 16:26:12 -329.837317 0.000001 BFGS: 9753 16:26:12 -329.837318 0.000001 BFGS: 9754 16:26:12 -329.837315 0.000001 BFGS: 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-329.837317 0.000002 BFGS: 9780 16:26:15 -329.837318 0.000002 BFGS: 9781 16:26:15 -329.837319 0.000002 BFGS: 9782 16:26:15 -329.837319 0.000002 BFGS: 9783 16:26:15 -329.837316 0.000001 BFGS: 9784 16:26:15 -329.837318 0.000002 BFGS: 9785 16:26:15 -329.837318 0.000002 BFGS: 9786 16:26:15 -329.837318 0.000001 BFGS: 9787 16:26:15 -329.837317 0.000002 BFGS: 9788 16:26:15 -329.837317 0.000002 BFGS: 9789 16:26:15 -329.837317 0.000001 BFGS: 9790 16:26:15 -329.837319 0.000002 BFGS: 9791 16:26:16 -329.837300 0.000032 BFGS: 9792 16:26:16 -329.837318 0.000002 BFGS: 9793 16:26:16 -329.837318 0.000002 BFGS: 9794 16:26:16 -329.837317 0.000002 BFGS: 9795 16:26:16 -329.837315 0.000001 BFGS: 9796 16:26:16 -329.837318 0.000002 BFGS: 9797 16:26:16 -329.837318 0.000002 BFGS: 9798 16:26:16 -329.837319 0.000002 BFGS: 9799 16:26:16 -329.837319 0.000002 BFGS: 9800 16:26:16 -329.837316 0.000001 BFGS: 9801 16:26:16 -329.837318 0.000002 BFGS: 9802 16:26:16 -329.837317 0.000002 BFGS: 9803 16:26:17 -329.837320 0.000002 BFGS: 9804 16:26:17 -329.837318 0.000002 BFGS: 9805 16:26:17 -329.837315 0.000001 BFGS: 9806 16:26:17 -329.837319 0.000002 BFGS: 9807 16:26:17 -329.837318 0.000002 BFGS: 9808 16:26:17 -329.837318 0.000001 BFGS: 9809 16:26:17 -329.837318 0.000002 BFGS: 9810 16:26:17 -329.837318 0.000001 BFGS: 9811 16:26:17 -329.837318 0.000002 BFGS: 9812 16:26:17 -329.837317 0.000001 BFGS: 9813 16:26:17 -329.837319 0.000002 BFGS: 9814 16:26:18 -329.837316 0.000001 BFGS: 9815 16:26:18 -329.837319 0.000002 BFGS: 9816 16:26:18 -329.837317 0.000001 BFGS: 9817 16:26:18 -329.837318 0.000002 BFGS: 9818 16:26:18 -329.837317 0.000001 BFGS: 9819 16:26:18 -329.837318 0.000002 BFGS: 9820 16:26:18 -329.837317 0.000001 BFGS: 9821 16:26:18 -329.837319 0.000002 BFGS: 9822 16:26:18 -329.837317 0.000001 BFGS: 9823 16:26:18 -329.837317 0.000001 BFGS: 9824 16:26:18 -329.837317 0.000001 BFGS: 9825 16:26:18 -329.837319 0.000002 BFGS: 9826 16:26:19 -329.837314 0.000001 BFGS: 9827 16:26:19 -329.837319 0.000002 BFGS: 9828 16:26:19 -329.837318 0.000001 BFGS: 9829 16:26:19 -329.837316 0.000001 BFGS: 9830 16:26:19 -329.837318 0.000001 BFGS: 9831 16:26:19 -329.837317 0.000001 BFGS: 9832 16:26:19 -329.837317 0.000001 BFGS: 9833 16:26:19 -329.837317 0.000001 BFGS: 9834 16:26:19 -329.837318 0.000001 BFGS: 9835 16:26:19 -329.837315 0.000001 BFGS: 9836 16:26:19 -329.837302 0.000032 BFGS: 9837 16:26:20 -329.837316 0.000001 BFGS: 9838 16:26:20 -329.837319 0.000002 BFGS: 9839 16:26:20 -329.837318 0.000002 BFGS: 9840 16:26:20 -329.837317 0.000002 BFGS: 9841 16:26:20 -329.837318 0.000001 BFGS: 9842 16:26:20 -329.837317 0.000001 BFGS: 9843 16:26:20 -329.837318 0.000001 BFGS: 9844 16:26:20 -329.837319 0.000002 BFGS: 9845 16:26:20 -329.837314 0.000001 BFGS: 9846 16:26:20 -329.837319 0.000002 BFGS: 9847 16:26:20 -329.837317 0.000001 BFGS: 9848 16:26:20 -329.837318 0.000001 BFGS: 9849 16:26:21 -329.837319 0.000002 BFGS: 9850 16:26:21 -329.837315 0.000001 BFGS: 9851 16:26:21 -329.837318 0.000001 BFGS: 9852 16:26:21 -329.837317 0.000001 BFGS: 9853 16:26:21 -329.837318 0.000001 BFGS: 9854 16:26:21 -329.837317 0.000001 BFGS: 9855 16:26:21 -329.837317 0.000001 BFGS: 9856 16:26:21 -329.837317 0.000001 BFGS: 9857 16:26:21 -329.837317 0.000001 BFGS: 9858 16:26:21 -329.837318 0.000001 BFGS: 9859 16:26:21 -329.837318 0.000001 BFGS: 9860 16:26:22 -329.837315 0.000001 BFGS: 9861 16:26:22 -329.837319 0.000002 BFGS: 9862 16:26:22 -329.837317 0.000001 BFGS: 9863 16:26:22 -329.837317 0.000001 BFGS: 9864 16:26:22 -329.837317 0.000001 BFGS: 9865 16:26:22 -329.837317 0.000001 BFGS: 9866 16:26:22 -329.837318 0.000001 BFGS: 9867 16:26:22 -329.837318 0.000001 BFGS: 9868 16:26:22 -329.837315 0.000001 BFGS: 9869 16:26:22 -329.837318 0.000001 BFGS: 9870 16:26:22 -329.837318 0.000001 BFGS: 9871 16:26:23 -329.837317 0.000001 BFGS: 9872 16:26:23 -329.837317 0.000001 BFGS: 9873 16:26:23 -329.837302 0.000032 BFGS: 9874 16:26:23 -329.837316 0.000001 BFGS: 9875 16:26:23 -329.837319 0.000002 BFGS: 9876 16:26:23 -329.837318 0.000002 BFGS: 9877 16:26:23 -329.837317 0.000001 BFGS: 9878 16:26:23 -329.837318 0.000001 BFGS: 9879 16:26:23 -329.837315 0.000001 BFGS: 9880 16:26:23 -329.837319 0.000002 BFGS: 9881 16:26:23 -329.837317 0.000001 BFGS: 9882 16:26:23 -329.837317 0.000001 BFGS: 9883 16:26:24 -329.837317 0.000001 BFGS: 9884 16:26:24 -329.837317 0.000001 BFGS: 9885 16:26:24 -329.837317 0.000001 BFGS: 9886 16:26:24 -329.837317 0.000001 BFGS: 9887 16:26:24 -329.837317 0.000001 BFGS: 9888 16:26:24 -329.837317 0.000001 BFGS: 9889 16:26:24 -329.837317 0.000001 BFGS: 9890 16:26:24 -329.837318 0.000001 BFGS: 9891 16:26:24 -329.837315 0.000001 BFGS: 9892 16:26:24 -329.837318 0.000001 BFGS: 9893 16:26:24 -329.837318 0.000001 BFGS: 9894 16:26:24 -329.837317 0.000001 BFGS: 9895 16:26:25 -329.837317 0.000001 BFGS: 9896 16:26:25 -329.837318 0.000001 BFGS: 9897 16:26:25 -329.837315 0.000001 BFGS: 9898 16:26:25 -329.837318 0.000001 BFGS: 9899 16:26:25 -329.837317 0.000001 BFGS: 9900 16:26:25 -329.837317 0.000001 BFGS: 9901 16:26:25 -329.837318 0.000001 BFGS: 9902 16:26:25 -329.837318 0.000001 BFGS: 9903 16:26:25 -329.837299 0.000032 BFGS: 9904 16:26:25 -329.837318 0.000001 BFGS: 9905 16:26:25 -329.837318 0.000001 BFGS: 9906 16:26:26 -329.837317 0.000001 BFGS: 9907 16:26:26 -329.837315 0.000001 BFGS: 9908 16:26:26 -329.837319 0.000002 BFGS: 9909 16:26:26 -329.837317 0.000001 BFGS: 9910 16:26:26 -329.837317 0.000001 BFGS: 9911 16:26:26 -329.837317 0.000001 BFGS: 9912 16:26:26 -329.837318 0.000001 BFGS: 9913 16:26:26 -329.837317 0.000001 BFGS: 9914 16:26:26 -329.837317 0.000001 BFGS: 9915 16:26:26 -329.837317 0.000001 BFGS: 9916 16:26:26 -329.837318 0.000001 BFGS: 9917 16:26:27 -329.837315 0.000001 BFGS: 9918 16:26:27 -329.837318 0.000001 BFGS: 9919 16:26:27 -329.837317 0.000001 BFGS: 9920 16:26:27 -329.837317 0.000001 BFGS: 9921 16:26:27 -329.837317 0.000001 BFGS: 9922 16:26:27 -329.837302 0.000032 BFGS: 9923 16:26:27 -329.837316 0.000001 BFGS: 9924 16:26:27 -329.837319 0.000002 BFGS: 9925 16:26:27 -329.837318 0.000001 BFGS: 9926 16:26:27 -329.837317 0.000001 BFGS: 9927 16:26:27 -329.837302 0.000032 BFGS: 9928 16:26:28 -329.837315 0.000001 BFGS: 9929 16:26:28 -329.837319 0.000002 BFGS: 9930 16:26:28 -329.837318 0.000002 BFGS: 9931 16:26:28 -329.837318 0.000002 BFGS: 9932 16:26:28 -329.837317 0.000001 BFGS: 9933 16:26:28 -329.837318 0.000002 BFGS: 9934 16:26:28 -329.837317 0.000001 BFGS: 9935 16:26:28 -329.837318 0.000002 BFGS: 9936 16:26:28 -329.837315 0.000001 BFGS: 9937 16:26:28 -329.837319 0.000002 BFGS: 9938 16:26:28 -329.837318 0.000002 BFGS: 9939 16:26:28 -329.837302 0.000032 BFGS: 9940 16:26:29 -329.837316 0.000001 BFGS: 9941 16:26:29 -329.837319 0.000002 BFGS: 9942 16:26:29 -329.837319 0.000002 BFGS: 9943 16:26:29 -329.837318 0.000002 BFGS: 9944 16:26:29 -329.837317 0.000001 BFGS: 9945 16:26:29 -329.837317 0.000002 BFGS: 9946 16:26:29 -329.837317 0.000002 BFGS: 9947 16:26:29 -329.837318 0.000001 BFGS: 9948 16:26:29 -329.837318 0.000002 BFGS: 9949 16:26:29 -329.837317 0.000001 BFGS: 9950 16:26:29 -329.837318 0.000002 BFGS: 9951 16:26:30 -329.837316 0.000001 BFGS: 9952 16:26:30 -329.837319 0.000002 BFGS: 9953 16:26:30 -329.837318 0.000002 BFGS: 9954 16:26:30 -329.837317 0.000001 BFGS: 9955 16:26:30 -329.837319 0.000002 BFGS: 9956 16:26:30 -329.837317 0.000001 BFGS: 9957 16:26:30 -329.837317 0.000001 BFGS: 9958 16:26:30 -329.837318 0.000001 BFGS: 9959 16:26:30 -329.837318 0.000002 BFGS: 9960 16:26:30 -329.837317 0.000001 BFGS: 9961 16:26:30 -329.837317 0.000001 BFGS: 9962 16:26:31 -329.837316 0.000001 BFGS: 9963 16:26:31 -329.837318 0.000001 BFGS: 9964 16:26:31 -329.837317 0.000001 BFGS: 9965 16:26:31 -329.837319 0.000002 BFGS: 9966 16:26:31 -329.837315 0.000001 BFGS: 9967 16:26:31 -329.837318 0.000001 BFGS: 9968 16:26:31 -329.837317 0.000001 BFGS: 9969 16:26:31 -329.837318 0.000001 BFGS: 9970 16:26:31 -329.837317 0.000001 BFGS: 9971 16:26:31 -329.837317 0.000001 BFGS: 9972 16:26:31 -329.837318 0.000001 BFGS: 9973 16:26:32 -329.837317 0.000001 BFGS: 9974 16:26:32 -329.837318 0.000001 BFGS: 9975 16:26:32 -329.837315 0.000001 BFGS: 9976 16:26:32 -329.837318 0.000001 BFGS: 9977 16:26:32 -329.837318 0.000001 BFGS: 9978 16:26:32 -329.837317 0.000001 BFGS: 9979 16:26:32 -329.837318 0.000001 BFGS: 9980 16:26:32 -329.837318 0.000001 BFGS: 9981 16:26:32 -329.837315 0.000001 BFGS: 9982 16:26:32 -329.837302 0.000032 BFGS: 9983 16:26:32 -329.837316 0.000001 BFGS: 9984 16:26:32 -329.837319 0.000002 BFGS: 9985 16:26:33 -329.837319 0.000002 BFGS: 9986 16:26:33 -329.837317 0.000001 BFGS: 9987 16:26:33 -329.837317 0.000001 BFGS: 9988 16:26:33 -329.837317 0.000001 BFGS: 9989 16:26:33 -329.837317 0.000001 BFGS: 9990 16:26:33 -329.837319 0.000002 BFGS: 9991 16:26:33 -329.837315 0.000001 BFGS: 9992 16:26:33 -329.837319 0.000002 BFGS: 9993 16:26:33 -329.837317 0.000001 BFGS: 9994 16:26:33 -329.837317 0.000001 BFGS: 9995 16:26:33 -329.837317 0.000001 BFGS: 9996 16:26:34 -329.837317 0.000001 BFGS: 9997 16:26:34 -329.837317 0.000001 BFGS: 9998 16:26:34 -329.837317 0.000001 BFGS: 9999 16:26:34 -329.837317 0.000001 BFGS: 10000 16:26:34 -329.837317 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.343965343000097e-07 eV/Angstrom Maximum stress component: 1.068839468989408e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.66596304e-01 0.00000000e+00 0.00000000e+00] [7.33403696e-01 0.00000000e+00 5.00000000e-01] [7.66596304e-01 5.00000000e-01 0.00000000e+00] [2.33403696e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.74357766e-01 2.50000000e-01] [1.45757952e-36 1.25642234e-01 7.50000000e-01] [5.00000000e-01 3.74357766e-01 2.50000000e-01] [5.00000000e-01 6.25642234e-01 7.50000000e-01] [6.95642689e-01 2.14092354e-01 9.04927356e-01] [3.04357311e-01 7.85907646e-01 4.04927356e-01] [3.04357311e-01 2.14092354e-01 5.95072644e-01] [6.95642689e-01 7.85907646e-01 9.50726436e-02] [1.95642689e-01 7.14092354e-01 9.04927356e-01] [8.04357311e-01 2.85907646e-01 4.04927356e-01] [8.04357311e-01 7.14092354e-01 5.95072644e-01] [1.95642689e-01 2.85907646e-01 9.50726436e-02] [8.04600215e-01 1.55279197e-01 6.41781238e-01] [1.95399785e-01 8.44720803e-01 1.41781238e-01] [1.95399785e-01 1.55279197e-01 8.58218762e-01] [8.04600215e-01 8.44720803e-01 3.58218762e-01] [3.04600215e-01 6.55279197e-01 6.41781238e-01] [6.95399785e-01 3.44720803e-01 1.41781238e-01] [6.95399785e-01 6.55279197e-01 8.58218762e-01] [3.04600215e-01 3.44720803e-01 3.58218762e-01]] cellpar = Cell([7.720723790092589, 8.74675453052098, 4.865067430413894]) forces = [[-3.17156739e-07 0.00000000e+00 -4.79732687e-31] [ 3.17156739e-07 0.00000000e+00 0.00000000e+00] [-3.17156739e-07 0.00000000e+00 0.00000000e+00] [ 3.17156739e-07 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -1.65415238e-07 0.00000000e+00] [ 0.00000000e+00 1.65415238e-07 0.00000000e+00] [ 0.00000000e+00 -1.65415238e-07 0.00000000e+00] [ 0.00000000e+00 1.65415238e-07 0.00000000e+00] [-6.78979411e-08 -5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 -5.34396534e-07 2.34582832e-07] [-6.78979411e-08 5.34396534e-07 2.34582832e-07] [-6.78979411e-08 -5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 5.34396534e-07 -2.34582832e-07] [ 6.78979411e-08 -5.34396534e-07 2.34582832e-07] [-6.78979411e-08 5.34396534e-07 2.34582832e-07] [ 2.05048091e-07 -4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 -4.85751629e-07 3.92041082e-07] [ 2.05048091e-07 4.85751629e-07 3.92041082e-07] [ 2.05048091e-07 -4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 4.85751629e-07 -3.92041082e-07] [-2.05048091e-07 -4.85751629e-07 3.92041082e-07] [ 2.05048091e-07 4.85751629e-07 3.92041082e-07]] stress = [ 4.39164996e-08 1.06883947e-07 -3.56693474e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.74322155260667 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 16:26:48 -329.201545 0.505446 BFGS: 1 16:26:48 -329.238168 0.365184 BFGS: 2 16:26:48 -329.296693 0.152770 BFGS: 3 16:26:48 -329.302041 0.142009 BFGS: 4 16:26:48 -329.304907 0.121778 BFGS: 5 16:26:48 -329.308078 0.107964 BFGS: 6 16:26:48 -329.311914 0.091597 BFGS: 7 16:26:49 -329.313925 0.080322 BFGS: 8 16:26:49 -329.315669 0.065863 BFGS: 9 16:26:49 -329.314727 0.070235 BFGS: 10 16:26:49 -329.316067 0.083435 BFGS: 11 16:26:49 -329.316591 0.080524 BFGS: 12 16:26:49 -329.316990 0.074487 BFGS: 13 16:26:49 -329.317546 0.067609 BFGS: 14 16:26:49 -329.318587 0.078076 BFGS: 15 16:26:49 -329.320012 0.074926 BFGS: 16 16:26:49 -329.321301 0.084012 BFGS: 17 16:26:49 -329.322415 0.092764 BFGS: 18 16:26:50 -329.324771 0.090263 BFGS: 19 16:26:50 -329.327905 0.151291 BFGS: 20 16:26:50 -329.331249 0.180542 BFGS: 21 16:26:50 -329.336104 0.183381 BFGS: 22 16:26:50 -329.343111 0.167861 BFGS: 23 16:26:50 -329.346219 0.140021 BFGS: 24 16:26:50 -329.348969 0.100893 BFGS: 25 16:26:50 -329.351012 0.066501 BFGS: 26 16:26:50 -329.353854 0.102661 BFGS: 27 16:26:50 -329.356241 0.126744 BFGS: 28 16:26:50 -329.358476 0.159989 BFGS: 29 16:26:50 -329.361951 0.189578 BFGS: 30 16:26:51 -329.367488 0.215828 BFGS: 31 16:26:51 -329.374321 0.264794 BFGS: 32 16:26:51 -329.386316 0.333864 BFGS: 33 16:26:51 -329.397590 0.413231 BFGS: 34 16:26:51 -329.409046 0.473481 BFGS: 35 16:26:51 -329.420832 0.511188 BFGS: 36 16:26:51 -329.434259 0.526698 BFGS: 37 16:26:51 -329.448946 0.519823 BFGS: 38 16:26:51 -329.466677 0.491895 BFGS: 39 16:26:51 -329.482142 0.445220 BFGS: 40 16:26:51 -329.495757 0.395792 BFGS: 41 16:26:51 -329.508203 0.322276 BFGS: 42 16:26:52 -329.516893 0.247955 BFGS: 43 16:26:52 -329.523643 0.145303 BFGS: 44 16:26:52 -329.527264 0.081458 BFGS: 45 16:26:52 -329.527212 0.084831 BFGS: 46 16:26:52 -329.527527 0.078676 BFGS: 47 16:26:52 -329.529692 0.086035 BFGS: 48 16:26:52 -329.532143 0.138305 BFGS: 49 16:26:52 -329.538639 0.164866 BFGS: 50 16:26:52 -329.542550 0.147164 BFGS: 51 16:26:52 -329.549046 0.074476 BFGS: 52 16:26:52 -329.550139 0.024662 BFGS: 53 16:26:53 -329.550691 0.015569 BFGS: 54 16:26:53 -329.547987 0.014607 BFGS: 55 16:26:53 -329.548016 0.012710 BFGS: 56 16:26:53 -329.548045 0.012240 BFGS: 57 16:26:53 -329.548045 0.010897 BFGS: 58 16:26:53 -329.550844 0.014224 BFGS: 59 16:26:53 -329.550892 0.022445 BFGS: 60 16:26:53 -329.550899 0.026672 BFGS: 61 16:26:53 -329.549208 0.022157 BFGS: 62 16:26:53 -329.549416 0.009383 BFGS: 63 16:26:53 -329.549467 0.001484 BFGS: 64 16:26:53 -329.549473 0.000360 BFGS: 65 16:26:54 -329.549481 0.000186 BFGS: 66 16:26:54 -329.549475 0.000037 BFGS: 67 16:26:54 -329.549473 0.000009 BFGS: 68 16:26:54 -329.549482 0.000003 BFGS: 69 16:26:54 -329.549469 0.000002 BFGS: 70 16:26:54 -329.549474 0.000001 BFGS: 71 16:26:54 -329.549472 0.000000 BFGS: 72 16:26:54 -329.549474 0.000000 BFGS: 73 16:26:54 -329.549471 0.000001 BFGS: 74 16:26:54 -329.549472 0.000000 BFGS: 75 16:26:54 -329.549472 0.000002 BFGS: 76 16:26:55 -329.549474 0.000000 BFGS: 77 16:26:55 -329.549474 0.000000 BFGS: 78 16:26:55 -329.549473 0.000000 BFGS: 79 16:26:55 -329.549474 0.000001 BFGS: 80 16:26:55 -329.549471 0.000000 BFGS: 81 16:26:55 -329.549471 0.000000 BFGS: 82 16:26:55 -329.549474 0.000001 BFGS: 83 16:26:55 -329.549471 0.000000 BFGS: 84 16:26:55 -329.549477 0.000001 BFGS: 85 16:26:55 -329.549472 0.000000 BFGS: 86 16:26:55 -329.549471 0.000000 BFGS: 87 16:26:55 -329.549471 0.000000 BFGS: 88 16:26:56 -329.549473 0.000000 BFGS: 89 16:26:56 -329.549473 0.000000 BFGS: 90 16:26:56 -329.549471 0.000000 BFGS: 91 16:26:56 -329.549473 0.000000 BFGS: 92 16:26:56 -329.549471 0.000000 BFGS: 93 16:26:56 -329.549473 0.000000 BFGS: 94 16:26:56 -329.549471 0.000000 BFGS: 95 16:26:56 -329.549473 0.000000 BFGS: 96 16:26:56 -329.549472 0.000000 BFGS: 97 16:26:56 -329.549473 0.000000 BFGS: 98 16:26:56 -329.549471 0.000000 BFGS: 99 16:26:57 -329.549473 0.000000 BFGS: 100 16:26:57 -329.549471 0.000000 BFGS: 101 16:26:57 -329.549473 0.000000 BFGS: 102 16:26:57 -329.549471 0.000000 BFGS: 103 16:26:57 -329.549473 0.000000 BFGS: 104 16:26:57 -329.549350 0.000033 BFGS: 105 16:26:57 -329.549471 0.000029 BFGS: 106 16:26:57 -329.549479 0.000019 BFGS: 107 16:26:57 -329.549478 0.000004 BFGS: 108 16:26:57 -329.549474 0.000002 BFGS: 109 16:26:57 -329.549474 0.000003 BFGS: 110 16:26:57 -329.549473 0.000001 BFGS: 111 16:26:58 -329.549477 0.000001 BFGS: 112 16:26:58 -329.549475 0.000002 BFGS: 113 16:26:58 -329.549468 0.000001 BFGS: 114 16:26:58 -329.549469 0.000001 BFGS: 115 16:26:58 -329.549472 0.000000 BFGS: 116 16:26:58 -329.549471 0.000202 BFGS: 117 16:26:58 -329.549470 0.000001 BFGS: 118 16:26:58 -329.549471 0.000000 BFGS: 119 16:26:58 -329.549470 0.000000 BFGS: 120 16:26:58 -329.549473 0.000000 BFGS: 121 16:26:58 -329.549473 0.000000 BFGS: 122 16:26:58 -329.549472 0.000001 BFGS: 123 16:26:59 -329.549472 0.000000 BFGS: 124 16:26:59 -329.549472 0.000000 BFGS: 125 16:26:59 -329.549473 0.000000 BFGS: 126 16:26:59 -329.549468 0.000003 BFGS: 127 16:26:59 -329.549472 0.000001 BFGS: 128 16:26:59 -329.549471 0.000000 BFGS: 129 16:26:59 -329.549471 0.000000 BFGS: 130 16:26:59 -329.549470 0.000000 BFGS: 131 16:26:59 -329.549473 0.000000 BFGS: 132 16:26:59 -329.549470 0.000001 BFGS: 133 16:26:59 -329.549470 0.000001 BFGS: 134 16:26:59 -329.549472 0.000000 BFGS: 135 16:27:00 -329.549472 0.000000 BFGS: 136 16:27:00 -329.549471 0.000000 BFGS: 137 16:27:00 -329.549472 0.000000 BFGS: 138 16:27:00 -329.549473 0.000000 BFGS: 139 16:27:00 -329.549471 0.000000 BFGS: 140 16:27:00 -329.549473 0.000000 BFGS: 141 16:27:00 -329.549473 0.000000 BFGS: 142 16:27:00 -329.549473 0.000000 BFGS: 143 16:27:00 -329.549471 0.000000 BFGS: 144 16:27:00 -329.549473 0.000000 BFGS: 145 16:27:00 -329.549473 0.000000 BFGS: 146 16:27:01 -329.549473 0.000000 BFGS: 147 16:27:01 -329.549472 0.000000 BFGS: 148 16:27:01 -329.549473 0.000000 BFGS: 149 16:27:01 -329.549473 0.000000 BFGS: 150 16:27:01 -329.549473 0.000000 BFGS: 151 16:27:01 -329.549472 0.000000 BFGS: 152 16:27:01 -329.549473 0.000000 BFGS: 153 16:27:01 -329.549472 0.000000 BFGS: 154 16:27:01 -329.549351 0.000033 BFGS: 155 16:27:01 -329.549470 0.000001 BFGS: 156 16:27:01 -329.549472 0.000001 BFGS: 157 16:27:01 -329.549473 0.000000 BFGS: 158 16:27:02 -329.549473 0.000000 BFGS: 159 16:27:02 -329.549473 0.000000 BFGS: 160 16:27:02 -329.549471 0.000000 BFGS: 161 16:27:02 -329.549473 0.000000 BFGS: 162 16:27:02 -329.549257 0.000039 BFGS: 163 16:27:02 -329.549468 0.000015 BFGS: 164 16:27:02 -329.549478 0.000010 BFGS: 165 16:27:02 -329.549478 0.000002 BFGS: 166 16:27:02 -329.549471 0.000001 BFGS: 167 16:27:02 -329.549474 0.000001 BFGS: 168 16:27:02 -329.549473 0.000002 BFGS: 169 16:27:03 -329.549344 0.000033 BFGS: 170 16:27:03 -329.549465 0.000020 BFGS: 171 16:27:03 -329.549473 0.000001 BFGS: 172 16:27:03 -329.549472 0.000000 BFGS: 173 16:27:03 -329.549473 0.000000 BFGS: 174 16:27:03 -329.549475 0.000000 BFGS: 175 16:27:03 -329.549472 0.000001 BFGS: 176 16:27:03 -329.549473 0.000000 BFGS: 177 16:27:03 -329.549475 0.000001 BFGS: 178 16:27:03 -329.549350 0.000033 BFGS: 179 16:27:03 -329.549469 0.000001 BFGS: 180 16:27:03 -329.549473 0.000000 BFGS: 181 16:27:04 -329.549471 0.000000 BFGS: 182 16:27:04 -329.549472 0.000000 BFGS: 183 16:27:04 -329.549472 0.000000 BFGS: 184 16:27:04 -329.549351 0.000033 BFGS: 185 16:27:04 -329.549472 0.000000 BFGS: 186 16:27:04 -329.549349 0.000033 BFGS: 187 16:27:04 -329.549473 0.000000 BFGS: 188 16:27:04 -329.549350 0.000033 BFGS: 189 16:27:04 -329.549473 0.000000 BFGS: 190 16:27:04 -329.549473 0.000000 BFGS: 191 16:27:04 -329.549472 0.000000 BFGS: 192 16:27:05 -329.549472 0.000000 BFGS: 193 16:27:05 -329.549473 0.000000 BFGS: 194 16:27:05 -329.549473 0.000000 BFGS: 195 16:27:05 -329.549473 0.000000 BFGS: 196 16:27:05 -329.549472 0.000000 BFGS: 197 16:27:05 -329.549473 0.000000 BFGS: 198 16:27:05 -329.549473 0.000000 BFGS: 199 16:27:05 -329.549472 0.000000 BFGS: 200 16:27:05 -329.549474 0.000000 BFGS: 201 16:27:05 -329.549474 0.000000 BFGS: 202 16:27:05 -329.549473 0.000000 BFGS: 203 16:27:05 -329.549472 0.000000 BFGS: 204 16:27:06 -329.549474 0.000000 BFGS: 205 16:27:06 -329.549473 0.000000 BFGS: 206 16:27:06 -329.549471 0.000000 BFGS: 207 16:27:06 -329.549473 0.000000 BFGS: 208 16:27:06 -329.549474 0.000000 BFGS: 209 16:27:06 -329.549350 0.000033 BFGS: 210 16:27:06 -329.549471 0.000000 BFGS: 211 16:27:06 -329.549352 0.000027 BFGS: 212 16:27:06 -329.549475 0.000015 BFGS: 213 16:27:06 -329.549477 0.000009 BFGS: 214 16:27:06 -329.549473 0.000003 BFGS: 215 16:27:07 -329.549469 0.000003 BFGS: 216 16:27:07 -329.549471 0.000002 BFGS: 217 16:27:07 -329.549470 0.000001 BFGS: 218 16:27:07 -329.549475 0.000003 BFGS: 219 16:27:07 -329.549472 0.000001 BFGS: 220 16:27:07 -329.549471 0.000001 BFGS: 221 16:27:07 -329.549474 0.000000 BFGS: 222 16:27:07 -329.549471 0.000000 BFGS: 223 16:27:07 -329.549473 0.000000 BFGS: 224 16:27:07 -329.549471 0.000000 BFGS: 225 16:27:07 -329.549473 0.000000 BFGS: 226 16:27:07 -329.549470 0.000000 BFGS: 227 16:27:08 -329.549474 0.000000 BFGS: 228 16:27:08 -329.549471 0.000000 BFGS: 229 16:27:08 -329.549473 0.000000 BFGS: 230 16:27:08 -329.549472 0.000000 BFGS: 231 16:27:08 -329.549473 0.000000 BFGS: 232 16:27:08 -329.549475 0.000000 BFGS: 233 16:27:08 -329.549471 0.000000 BFGS: 234 16:27:08 -329.549474 0.000000 BFGS: 235 16:27:08 -329.549475 0.000000 BFGS: 236 16:27:08 -329.549474 0.000000 BFGS: 237 16:27:08 -329.549476 0.000000 BFGS: 238 16:27:09 -329.549472 0.000000 BFGS: 239 16:27:09 -329.549353 0.000032 BFGS: 240 16:27:09 -329.549474 0.000000 BFGS: 241 16:27:09 -329.549475 0.000000 BFGS: 242 16:27:09 -329.549470 0.000001 BFGS: 243 16:27:09 -329.549474 0.000000 BFGS: 244 16:27:09 -329.549474 0.000000 BFGS: 245 16:27:09 -329.549475 0.000000 BFGS: 246 16:27:09 -329.549474 0.000000 BFGS: 247 16:27:09 -329.549475 0.000000 BFGS: 248 16:27:09 -329.549474 0.000000 BFGS: 249 16:27:09 -329.549476 0.000000 BFGS: 250 16:27:10 -329.549473 0.000000 BFGS: 251 16:27:10 -329.549354 0.000032 BFGS: 252 16:27:10 -329.549353 0.000032 BFGS: 253 16:27:10 -329.549474 0.000000 BFGS: 254 16:27:10 -329.549475 0.000000 BFGS: 255 16:27:10 -329.549475 0.000000 BFGS: 256 16:27:10 -329.549474 0.000000 BFGS: 257 16:27:10 -329.549476 0.000000 BFGS: 258 16:27:10 -329.549473 0.000000 BFGS: 259 16:27:10 -329.549354 0.000032 BFGS: 260 16:27:10 -329.549475 0.000000 BFGS: 261 16:27:11 -329.549475 0.000000 BFGS: 262 16:27:11 -329.549473 0.000000 BFGS: 263 16:27:11 -329.549476 0.000000 BFGS: 264 16:27:11 -329.549473 0.000000 BFGS: 265 16:27:11 -329.549476 0.000000 BFGS: 266 16:27:11 -329.549474 0.000000 BFGS: 267 16:27:11 -329.549476 0.000000 BFGS: 268 16:27:11 -329.549351 0.000032 BFGS: 269 16:27:11 -329.549474 0.000000 BFGS: 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-329.549471 0.000000 BFGS: 9780 16:40:57 -329.549348 0.000033 BFGS: 9781 16:40:58 -329.549470 0.000000 BFGS: 9782 16:40:58 -329.549471 0.000000 BFGS: 9783 16:40:58 -329.549470 0.000000 BFGS: 9784 16:40:58 -329.549472 0.000000 BFGS: 9785 16:40:58 -329.549473 0.000000 BFGS: 9786 16:40:58 -329.549471 0.000000 BFGS: 9787 16:40:58 -329.549473 0.000000 BFGS: 9788 16:40:58 -329.549472 0.000000 BFGS: 9789 16:40:58 -329.549473 0.000000 BFGS: 9790 16:40:58 -329.549471 0.000000 BFGS: 9791 16:40:58 -329.549473 0.000000 BFGS: 9792 16:40:58 -329.549472 0.000000 BFGS: 9793 16:40:59 -329.549473 0.000000 BFGS: 9794 16:40:59 -329.549350 0.000033 BFGS: 9795 16:40:59 -329.549470 0.000000 BFGS: 9796 16:40:59 -329.549472 0.000000 BFGS: 9797 16:40:59 -329.549473 0.000000 BFGS: 9798 16:40:59 -329.549349 0.000027 BFGS: 9799 16:40:59 -329.549474 0.000029 BFGS: 9800 16:40:59 -329.549465 0.000016 BFGS: 9801 16:40:59 -329.549468 0.000001 BFGS: 9802 16:40:59 -329.549471 0.000001 BFGS: 9803 16:40:59 -329.549471 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-329.549473 0.000000 BFGS: 9853 16:41:04 -329.549472 0.000000 BFGS: 9854 16:41:04 -329.549473 0.000000 BFGS: 9855 16:41:04 -329.549472 0.000000 BFGS: 9856 16:41:04 -329.549473 0.000000 BFGS: 9857 16:41:04 -329.549472 0.000000 BFGS: 9858 16:41:04 -329.549472 0.000000 BFGS: 9859 16:41:04 -329.549472 0.000000 BFGS: 9860 16:41:04 -329.549473 0.000000 BFGS: 9861 16:41:05 -329.549472 0.000000 BFGS: 9862 16:41:05 -329.549472 0.000000 BFGS: 9863 16:41:05 -329.549351 0.000033 BFGS: 9864 16:41:05 -329.549472 0.000000 BFGS: 9865 16:41:05 -329.549474 0.000000 BFGS: 9866 16:41:05 -329.549473 0.000000 BFGS: 9867 16:41:05 -329.549474 0.000000 BFGS: 9868 16:41:05 -329.549474 0.000000 BFGS: 9869 16:41:05 -329.549473 0.000000 BFGS: 9870 16:41:05 -329.549473 0.000000 BFGS: 9871 16:41:05 -329.549473 0.000000 BFGS: 9872 16:41:05 -329.549473 0.000000 BFGS: 9873 16:41:06 -329.549351 0.000032 BFGS: 9874 16:41:06 -329.549352 0.000027 BFGS: 9875 16:41:06 -329.549472 0.000030 BFGS: 9876 16:41:06 -329.549470 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-329.549471 0.000000 BFGS: 9926 16:41:10 -329.549471 0.000000 BFGS: 9927 16:41:10 -329.549471 0.000000 BFGS: 9928 16:41:10 -329.549471 0.000000 BFGS: 9929 16:41:10 -329.549471 0.000000 BFGS: 9930 16:41:10 -329.549470 0.000000 BFGS: 9931 16:41:10 -329.549471 0.000000 BFGS: 9932 16:41:10 -329.549471 0.000000 BFGS: 9933 16:41:10 -329.549471 0.000000 BFGS: 9934 16:41:10 -329.549471 0.000000 BFGS: 9935 16:41:11 -329.549471 0.000000 BFGS: 9936 16:41:11 -329.549471 0.000000 BFGS: 9937 16:41:11 -329.549471 0.000000 BFGS: 9938 16:41:11 -329.549471 0.000000 BFGS: 9939 16:41:11 -329.549471 0.000000 BFGS: 9940 16:41:11 -329.549470 0.000000 BFGS: 9941 16:41:11 -329.549471 0.000000 BFGS: 9942 16:41:11 -329.549471 0.000000 BFGS: 9943 16:41:11 -329.549471 0.000000 BFGS: 9944 16:41:11 -329.549471 0.000000 BFGS: 9945 16:41:11 -329.549471 0.000000 BFGS: 9946 16:41:11 -329.549471 0.000000 BFGS: 9947 16:41:12 -329.549471 0.000000 BFGS: 9948 16:41:12 -329.549470 0.000000 BFGS: 9949 16:41:12 -329.549471 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9974 16:41:14 -329.549471 0.000000 BFGS: 9975 16:41:14 -329.549471 0.000000 BFGS: 9976 16:41:14 -329.549471 0.000000 BFGS: 9977 16:41:14 -329.549471 0.000000 BFGS: 9978 16:41:14 -329.549471 0.000000 BFGS: 9979 16:41:14 -329.549470 0.000000 BFGS: 9980 16:41:14 -329.549471 0.000000 BFGS: 9981 16:41:14 -329.549472 0.000000 BFGS: 9982 16:41:14 -329.549470 0.000000 BFGS: 9983 16:41:14 -329.549473 0.000000 BFGS: 9984 16:41:14 -329.549471 0.000000 BFGS: 9985 16:41:15 -329.549472 0.000000 BFGS: 9986 16:41:15 -329.549472 0.000000 BFGS: 9987 16:41:15 -329.549472 0.000000 BFGS: 9988 16:41:15 -329.549472 0.000000 BFGS: 9989 16:41:15 -329.549471 0.000000 BFGS: 9990 16:41:15 -329.549472 0.000000 BFGS: 9991 16:41:15 -329.549350 0.000033 BFGS: 9992 16:41:15 -329.549472 0.000000 BFGS: 9993 16:41:15 -329.549472 0.000000 BFGS: 9994 16:41:15 -329.549472 0.000000 BFGS: 9995 16:41:15 -329.549472 0.000000 BFGS: 9996 16:41:15 -329.549472 0.000000 BFGS: 9997 16:41:15 -329.549472 0.000000 BFGS: 9998 16:41:15 -329.549472 0.000000 BFGS: 9999 16:41:16 -329.549473 0.000000 BFGS: 10000 16:41:16 -329.549472 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.959406720790218e-08 eV/Angstrom Maximum stress component: 2.0936909999800517e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.08930507e-01 2.87357427e-35 0.00000000e+00] [2.91069493e-01 0.00000000e+00 5.00000000e-01] [2.08930507e-01 5.00000000e-01 0.00000000e+00] [7.91069493e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.52522392e-01 2.50000000e-01] [0.00000000e+00 3.47477608e-01 7.50000000e-01] [5.00000000e-01 1.52522392e-01 2.50000000e-01] [5.00000000e-01 8.47477608e-01 7.50000000e-01] [6.35329158e-01 2.22234121e-01 5.50028801e-01] [3.64670842e-01 7.77765879e-01 5.00288007e-02] [3.64670842e-01 2.22234121e-01 9.49971199e-01] [6.35329158e-01 7.77765879e-01 4.49971199e-01] [1.35329158e-01 7.22234121e-01 5.50028801e-01] [8.64670842e-01 2.77765879e-01 5.00288007e-02] [8.64670842e-01 7.22234121e-01 9.49971199e-01] [1.35329158e-01 2.77765879e-01 4.49971199e-01] [3.86913178e-01 1.62635493e-01 4.36375436e-01] [6.13086822e-01 8.37364507e-01 9.36375436e-01] [6.13086822e-01 1.62635493e-01 6.36245637e-02] [3.86913178e-01 8.37364507e-01 5.63624564e-01] [8.86913178e-01 6.62635493e-01 4.36375436e-01] [1.13086822e-01 3.37364507e-01 9.36375436e-01] [1.13086822e-01 6.62635493e-01 6.36245637e-02] [8.86913178e-01 3.37364507e-01 5.63624564e-01]] cellpar = Cell([4.921844746460905, 8.978509655089507, 8.122948098407049]) forces = [[ 9.23244564e-09 0.00000000e+00 -3.20393809e-30] [-9.23244564e-09 0.00000000e+00 -6.40787619e-30] [ 9.23244564e-09 0.00000000e+00 0.00000000e+00] [-9.23244564e-09 0.00000000e+00 -1.28157524e-29] [ 0.00000000e+00 -9.13404722e-08 0.00000000e+00] [ 0.00000000e+00 9.13404722e-08 0.00000000e+00] [ 0.00000000e+00 -9.13404722e-08 0.00000000e+00] [ 0.00000000e+00 9.13404722e-08 0.00000000e+00] [ 5.14341419e-08 -5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 -5.95010054e-08 3.10527786e-08] [ 5.14341419e-08 5.95010054e-08 3.10527786e-08] [ 5.14341419e-08 -5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 5.95010054e-08 -3.10527786e-08] [-5.14341419e-08 -5.95010054e-08 3.10527786e-08] [ 5.14341419e-08 5.95010054e-08 3.10527786e-08] [-2.68185692e-08 9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 -9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 9.95940672e-08 6.82350951e-09] [-2.68185692e-08 -9.95940672e-08 6.82350951e-09] [-2.68185692e-08 9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 -9.95940672e-08 -6.82350951e-09] [ 2.68185692e-08 9.95940672e-08 6.82350951e-09] [-2.68185692e-08 -9.95940672e-08 6.82350951e-09]] stress = [ 1.87481110e-09 -1.74802891e-09 2.09369100e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.731227996273887 =============================================== Parameter sets [0, 2] 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