element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 13:23:20 -1818.186214 4.2483 BFGS: 1 13:23:20 -1827.706819 2.3182 BFGS: 2 13:23:20 -1830.529198 0.5709 BFGS: 3 13:23:21 -1830.684645 0.1981 BFGS: 4 13:23:22 -1830.712220 0.1635 BFGS: 5 13:23:22 -1830.736496 0.1584 BFGS: 6 13:23:23 -1830.745046 0.1557 BFGS: 7 13:23:23 -1830.751766 0.1555 BFGS: 8 13:23:24 -1830.753796 0.1569 BFGS: 9 13:23:24 -1830.755598 0.1578 BFGS: 10 13:23:24 -1830.757538 0.1572 BFGS: 11 13:23:24 -1830.760291 0.1539 BFGS: 12 13:23:24 -1830.763483 0.1470 BFGS: 13 13:23:24 -1830.766524 0.1379 BFGS: 14 13:23:25 -1830.769645 0.1280 BFGS: 15 13:23:25 -1830.769287 0.1156 BFGS: 16 13:23:26 -1830.774673 0.1287 BFGS: 17 13:23:26 -1830.779975 0.1424 BFGS: 18 13:23:26 -1830.785992 0.1457 BFGS: 19 13:23:27 -1830.791526 0.1415 BFGS: 20 13:23:27 -1830.791649 0.1318 BFGS: 21 13:23:28 -1830.791191 0.1178 BFGS: 22 13:23:29 -1830.791384 0.1003 BFGS: 23 13:23:29 -1830.790797 0.0804 BFGS: 24 13:23:29 -1830.791302 0.0585 BFGS: 25 13:23:30 -1830.793607 0.0353 BFGS: 26 13:23:31 -1830.794974 0.0255 BFGS: 27 13:23:31 -1830.795227 0.0221 BFGS: 28 13:23:32 -1830.795311 0.0189 BFGS: 29 13:23:32 -1830.795492 0.0159 BFGS: 30 13:23:33 -1830.795543 0.0150 BFGS: 31 13:23:33 -1830.795547 0.0149 BFGS: 32 13:23:33 -1830.795644 0.0150 BFGS: 33 13:23:34 -1830.795679 0.0153 BFGS: 34 13:23:34 -1830.795839 0.0178 BFGS: 35 13:23:35 -1830.796179 0.0298 BFGS: 36 13:23:35 -1830.801181 0.0445 BFGS: 37 13:23:36 -1830.802115 0.0553 BFGS: 38 13:23:36 -1830.803181 0.0566 BFGS: 39 13:23:37 -1830.815323 0.0496 BFGS: 40 13:23:37 -1830.816390 0.0376 BFGS: 41 13:23:38 -1830.816864 0.0182 BFGS: 42 13:23:38 -1830.816934 0.0026 BFGS: 43 13:23:39 -1830.816960 0.0006 BFGS: 44 13:23:40 -1830.816967 0.0002 BFGS: 45 13:23:40 -1830.817016 0.0001 BFGS: 46 13:23:41 -1830.817052 0.0000 BFGS: 47 13:23:41 -1830.816971 0.0000 BFGS: 48 13:23:41 -1830.817025 0.0000 BFGS: 49 13:23:42 -1830.817017 0.0000 BFGS: 50 13:23:42 -1830.817021 0.0000 BFGS: 51 13:23:43 -1830.816994 0.0000 BFGS: 52 13:23:44 -1830.817005 0.0000 BFGS: 53 13:23:44 -1830.817020 0.0000 BFGS: 54 13:23:45 -1830.817023 0.0000 BFGS: 55 13:23:45 -1830.816990 0.0000 BFGS: 56 13:23:46 -1830.817025 0.0000 BFGS: 57 13:23:46 -1830.817003 0.0000 BFGS: 58 13:23:47 -1830.817003 0.0000 BFGS: 59 13:23:47 -1830.817002 0.0000 BFGS: 60 13:23:47 -1830.817006 0.0000 BFGS: 61 13:23:48 -1830.817000 0.0000 BFGS: 62 13:23:48 -1830.817018 0.0000 BFGS: 63 13:23:49 -1830.817007 0.0000 BFGS: 64 13:23:49 -1830.817009 0.0000 BFGS: 65 13:23:50 -1830.817005 0.0000 BFGS: 66 13:23:50 -1830.817009 0.0000 BFGS: 67 13:23:50 -1830.817017 0.0000 BFGS: 68 13:23:51 -1830.817014 0.0000 BFGS: 69 13:23:51 -1830.817026 0.0000 BFGS: 70 13:23:52 -1830.817016 0.0000 BFGS: 71 13:23:52 -1830.817011 0.0000 BFGS: 72 13:23:52 -1830.817017 0.0000 BFGS: 73 13:23:52 -1830.817012 0.0000 BFGS: 74 13:23:53 -1830.817019 0.0000 BFGS: 75 13:23:53 -1830.817010 0.0000 BFGS: 76 13:23:54 -1830.817019 0.0000 BFGS: 77 13:23:54 -1830.817016 0.0000 BFGS: 78 13:23:55 -1830.817012 0.0000 BFGS: 79 13:23:55 -1830.817018 0.0000 BFGS: 80 13:23:55 -1830.817012 0.0000 BFGS: 81 13:23:56 -1830.817018 0.0000 BFGS: 82 13:23:56 -1830.817020 0.0000 BFGS: 83 13:23:57 -1830.817017 0.0000 BFGS: 84 13:23:57 -1830.817012 0.0000 BFGS: 85 13:23:58 -1830.817018 0.0000 BFGS: 86 13:23:59 -1830.817012 0.0000 BFGS: 87 13:23:59 -1830.817017 0.0000 BFGS: 88 13:23:59 -1830.817020 0.0000 BFGS: 89 13:24:00 -1830.817017 0.0000 BFGS: 90 13:24:00 -1830.817012 0.0000 BFGS: 91 13:24:01 -1830.817018 0.0000 BFGS: 92 13:24:01 -1830.817012 0.0000 BFGS: 93 13:24:01 -1830.817018 0.0000 BFGS: 94 13:24:02 -1830.817020 0.0000 BFGS: 95 13:24:02 -1830.817017 0.0000 BFGS: 96 13:24:03 -1830.817012 0.0000 BFGS: 97 13:24:03 -1830.817017 0.0000 BFGS: 98 13:24:03 -1830.817012 0.0000 BFGS: 99 13:24:04 -1830.817018 0.0000 BFGS: 100 13:24:04 -1830.817020 0.0000 BFGS: 101 13:24:05 -1830.817017 0.0000 BFGS: 102 13:24:05 -1830.817012 0.0000 BFGS: 103 13:24:05 -1830.817017 0.0000 BFGS: 104 13:24:06 -1830.817012 0.0000 BFGS: 105 13:24:06 -1830.817017 0.0000 BFGS: 106 13:24:07 -1830.817020 0.0000 BFGS: 107 13:24:07 -1830.817017 0.0000 BFGS: 108 13:24:08 -1830.817012 0.0000 BFGS: 109 13:24:08 -1830.817018 0.0000 BFGS: 110 13:24:08 -1830.817012 0.0000 BFGS: 111 13:24:09 -1830.817018 0.0000 BFGS: 112 13:24:09 -1830.817020 0.0000 BFGS: 113 13:24:10 -1830.817017 0.0000 BFGS: 114 13:24:10 -1830.817012 0.0000 BFGS: 115 13:24:10 -1830.817017 0.0000 BFGS: 116 13:24:11 -1830.817012 0.0000 BFGS: 117 13:24:11 -1830.817018 0.0000 BFGS: 118 13:24:12 -1830.817020 0.0000 BFGS: 119 13:24:12 -1830.817017 0.0000 BFGS: 120 13:24:13 -1830.817012 0.0000 BFGS: 121 13:24:13 -1830.817018 0.0000 BFGS: 122 13:24:13 -1830.817012 0.0000 BFGS: 123 13:24:14 -1830.817017 0.0000 BFGS: 124 13:24:14 -1830.817020 0.0000 BFGS: 125 13:24:14 -1830.817017 0.0000 BFGS: 126 13:24:15 -1830.817012 0.0000 BFGS: 127 13:24:15 -1830.817018 0.0000 BFGS: 128 13:24:16 -1830.817012 0.0000 BFGS: 129 13:24:16 -1830.817018 0.0000 BFGS: 130 13:24:16 -1830.817020 0.0000 BFGS: 131 13:24:17 -1830.817017 0.0000 BFGS: 132 13:24:17 -1830.817012 0.0000 BFGS: 133 13:24:18 -1830.817017 0.0000 BFGS: 134 13:24:18 -1830.817012 0.0000 BFGS: 135 13:24:19 -1830.817018 0.0000 BFGS: 136 13:24:19 -1830.817020 0.0000 BFGS: 137 13:24:20 -1830.817017 0.0000 BFGS: 138 13:24:20 -1830.817012 0.0000 BFGS: 139 13:24:21 -1830.817018 0.0000 BFGS: 140 13:24:21 -1830.817012 0.0000 BFGS: 141 13:24:21 -1830.817017 0.0000 BFGS: 142 13:24:22 -1830.817020 0.0000 BFGS: 143 13:24:22 -1830.817017 0.0000 BFGS: 144 13:24:22 -1830.817012 0.0000 BFGS: 145 13:24:22 -1830.817019 0.0000 BFGS: 146 13:24:22 -1830.817012 0.0000 BFGS: 147 13:24:23 -1830.817017 0.0000 BFGS: 148 13:24:23 -1830.817020 0.0000 BFGS: 149 13:24:23 -1830.817017 0.0000 BFGS: 150 13:24:24 -1830.817012 0.0000 BFGS: 151 13:24:24 -1830.817018 0.0000 BFGS: 152 13:24:24 -1830.817012 0.0000 BFGS: 153 13:24:25 -1830.817017 0.0000 BFGS: 154 13:24:25 -1830.817020 0.0000 BFGS: 155 13:24:25 -1830.817018 0.0000 BFGS: 156 13:24:26 -1830.817011 0.0000 BFGS: 157 13:24:26 -1830.817018 0.0000 BFGS: 158 13:24:26 -1830.817012 0.0000 BFGS: 159 13:24:27 -1830.817017 0.0000 BFGS: 160 13:24:27 -1830.817020 0.0000 BFGS: 161 13:24:28 -1830.817018 0.0000 BFGS: 162 13:24:28 -1830.817011 0.0000 BFGS: 163 13:24:29 -1830.817018 0.0000 BFGS: 164 13:24:29 -1830.817012 0.0000 BFGS: 165 13:24:30 -1830.817025 0.0000 BFGS: 166 13:24:30 -1830.817011 0.0000 BFGS: 167 13:24:30 -1830.817018 0.0000 BFGS: 168 13:24:31 -1830.817012 0.0000 BFGS: 169 13:24:31 -1830.817018 0.0000 BFGS: 170 13:24:32 -1830.817012 0.0000 BFGS: 171 13:24:32 -1830.817025 0.0000 BFGS: 172 13:24:32 -1830.817011 0.0000 BFGS: 173 13:24:33 -1830.817019 0.0000 BFGS: 174 13:24:33 -1830.817012 0.0000 BFGS: 175 13:24:34 -1830.817017 0.0000 BFGS: 176 13:24:34 -1830.817012 0.0000 BFGS: 177 13:24:34 -1830.817025 0.0000 BFGS: 178 13:24:35 -1830.817011 0.0000 BFGS: 179 13:24:35 -1830.817017 0.0000 BFGS: 180 13:24:35 -1830.817012 0.0000 BFGS: 181 13:24:36 -1830.817018 0.0000 BFGS: 182 13:24:36 -1830.817012 0.0000 BFGS: 183 13:24:37 -1830.817025 0.0000 BFGS: 184 13:24:37 -1830.817011 0.0000 BFGS: 185 13:24:38 -1830.817019 0.0000 BFGS: 186 13:24:38 -1830.817012 0.0000 BFGS: 187 13:24:38 -1830.817017 0.0000 BFGS: 188 13:24:39 -1830.817012 0.0000 BFGS: 189 13:24:39 -1830.817025 0.0000 BFGS: 190 13:24:39 -1830.817011 0.0000 BFGS: 191 13:24:40 -1830.817017 0.0000 BFGS: 192 13:24:40 -1830.817012 0.0000 BFGS: 193 13:24:41 -1830.817018 0.0000 BFGS: 194 13:24:41 -1830.817012 0.0000 BFGS: 195 13:24:41 -1830.817025 0.0000 BFGS: 196 13:24:42 -1830.817011 0.0000 BFGS: 197 13:24:42 -1830.817019 0.0000 BFGS: 198 13:24:42 -1830.817012 0.0000 BFGS: 199 13:24:43 -1830.817017 0.0000 BFGS: 200 13:24:43 -1830.817012 0.0000 BFGS: 201 13:24:43 -1830.817025 0.0000 BFGS: 202 13:24:44 -1830.817011 0.0000 BFGS: 203 13:24:44 -1830.817017 0.0000 BFGS: 204 13:24:44 -1830.817012 0.0000 BFGS: 205 13:24:45 -1830.817018 0.0000 BFGS: 206 13:24:45 -1830.817012 0.0000 BFGS: 207 13:24:46 -1830.817025 0.0000 BFGS: 208 13:24:46 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234 13:24:57 -1830.817012 0.0000 BFGS: 235 13:24:57 -1830.817017 0.0000 BFGS: 236 13:24:58 -1830.817012 0.0000 BFGS: 237 13:24:58 -1830.817025 0.0000 BFGS: 238 13:24:59 -1830.817011 0.0000 BFGS: 239 13:24:59 -1830.817017 0.0000 BFGS: 240 13:25:00 -1830.817012 0.0000 BFGS: 241 13:25:00 -1830.817018 0.0000 BFGS: 242 13:25:00 -1830.817012 0.0000 BFGS: 243 13:25:01 -1830.817025 0.0000 BFGS: 244 13:25:02 -1830.817011 0.0000 BFGS: 245 13:25:02 -1830.817019 0.0000 BFGS: 246 13:25:02 -1830.817012 0.0000 BFGS: 247 13:25:03 -1830.817017 0.0000 BFGS: 248 13:25:03 -1830.817012 0.0000 BFGS: 249 13:25:03 -1830.817025 0.0000 BFGS: 250 13:25:04 -1830.817011 0.0000 BFGS: 251 13:25:04 -1830.817017 0.0000 BFGS: 252 13:25:05 -1830.817012 0.0000 BFGS: 253 13:25:05 -1830.817018 0.0000 BFGS: 254 13:25:06 -1830.817012 0.0000 BFGS: 255 13:25:06 -1830.817025 0.0000 BFGS: 256 13:25:07 -1830.817011 0.0000 BFGS: 257 13:25:07 -1830.817019 0.0000 BFGS: 258 13:25:07 -1830.817012 0.0000 BFGS: 259 13:25:08 -1830.817017 0.0000 BFGS: 260 13:25:08 -1830.817012 0.0000 BFGS: 261 13:25:09 -1830.817025 0.0000 BFGS: 262 13:25:09 -1830.817011 0.0000 BFGS: 263 13:25:09 -1830.817017 0.0000 BFGS: 264 13:25:09 -1830.817012 0.0000 BFGS: 265 13:25:10 -1830.817018 0.0000 BFGS: 266 13:25:11 -1830.817012 0.0000 BFGS: 267 13:25:11 -1830.817025 0.0000 BFGS: 268 13:25:11 -1830.817011 0.0000 BFGS: 269 13:25:12 -1830.817019 0.0000 BFGS: 270 13:25:12 -1830.817012 0.0000 BFGS: 271 13:25:13 -1830.817017 0.0000 BFGS: 272 13:25:13 -1830.817012 0.0000 BFGS: 273 13:25:14 -1830.817025 0.0000 BFGS: 274 13:25:14 -1830.817011 0.0000 BFGS: 275 13:25:15 -1830.817017 0.0000 BFGS: 276 13:25:15 -1830.817012 0.0000 BFGS: 277 13:25:16 -1830.817018 0.0000 BFGS: 278 13:25:16 -1830.817012 0.0000 BFGS: 279 13:25:17 -1830.817025 0.0000 BFGS: 280 13:25:17 -1830.817011 0.0000 BFGS: 281 13:25:18 -1830.817019 0.0000 BFGS: 282 13:25:18 -1830.817012 0.0000 BFGS: 283 13:25:18 -1830.817017 0.0000 BFGS: 284 13:25:19 -1830.817012 0.0000 BFGS: 285 13:25:20 -1830.817025 0.0000 BFGS: 286 13:25:20 -1830.817011 0.0000 BFGS: 287 13:25:21 -1830.817017 0.0000 BFGS: 288 13:25:22 -1830.817012 0.0000 BFGS: 289 13:25:22 -1830.817018 0.0000 BFGS: 290 13:25:22 -1830.817012 0.0000 BFGS: 291 13:25:23 -1830.817025 0.0000 BFGS: 292 13:25:23 -1830.817011 0.0000 BFGS: 293 13:25:24 -1830.817019 0.0000 BFGS: 294 13:25:24 -1830.817012 0.0000 BFGS: 295 13:25:25 -1830.817017 0.0000 BFGS: 296 13:25:25 -1830.817012 0.0000 BFGS: 297 13:25:26 -1830.817025 0.0000 BFGS: 298 13:25:26 -1830.817011 0.0000 BFGS: 299 13:25:27 -1830.817017 0.0000 BFGS: 300 13:25:28 -1830.817012 0.0000 BFGS: 301 13:25:28 -1830.817018 0.0000 BFGS: 302 13:25:29 -1830.817012 0.0000 BFGS: 303 13:25:30 -1830.817025 0.0000 BFGS: 304 13:25:31 -1830.817011 0.0000 BFGS: 305 13:25:31 -1830.817019 0.0000 BFGS: 306 13:25:32 -1830.817012 0.0000 BFGS: 307 13:25:32 -1830.817017 0.0000 BFGS: 308 13:25:33 -1830.817012 0.0000 BFGS: 309 13:25:33 -1830.817025 0.0000 BFGS: 310 13:25:34 -1830.817011 0.0000 BFGS: 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BFGS: 9854 14:02:28 -1830.817012 0.0000 BFGS: 9855 14:02:28 -1830.817025 0.0000 BFGS: 9856 14:02:28 -1830.817011 0.0000 BFGS: 9857 14:02:28 -1830.817019 0.0000 BFGS: 9858 14:02:28 -1830.817012 0.0000 BFGS: 9859 14:02:28 -1830.817017 0.0000 BFGS: 9860 14:02:29 -1830.817012 0.0000 BFGS: 9861 14:02:29 -1830.817025 0.0000 BFGS: 9862 14:02:29 -1830.817011 0.0000 BFGS: 9863 14:02:29 -1830.817017 0.0000 BFGS: 9864 14:02:29 -1830.817012 0.0000 BFGS: 9865 14:02:29 -1830.817018 0.0000 BFGS: 9866 14:02:29 -1830.817012 0.0000 BFGS: 9867 14:02:29 -1830.817025 0.0000 BFGS: 9868 14:02:30 -1830.817011 0.0000 BFGS: 9869 14:02:30 -1830.817019 0.0000 BFGS: 9870 14:02:30 -1830.817012 0.0000 BFGS: 9871 14:02:30 -1830.817017 0.0000 BFGS: 9872 14:02:30 -1830.817012 0.0000 BFGS: 9873 14:02:30 -1830.817025 0.0000 BFGS: 9874 14:02:30 -1830.817011 0.0000 BFGS: 9875 14:02:31 -1830.817017 0.0000 BFGS: 9876 14:02:31 -1830.817012 0.0000 BFGS: 9877 14:02:31 -1830.817018 0.0000 BFGS: 9878 14:02:31 -1830.817012 0.0000 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BFGS: 9929 14:02:38 -1830.817019 0.0000 BFGS: 9930 14:02:38 -1830.817012 0.0000 BFGS: 9931 14:02:38 -1830.817017 0.0000 BFGS: 9932 14:02:38 -1830.817012 0.0000 BFGS: 9933 14:02:38 -1830.817025 0.0000 BFGS: 9934 14:02:38 -1830.817011 0.0000 BFGS: 9935 14:02:39 -1830.817017 0.0000 BFGS: 9936 14:02:39 -1830.817012 0.0000 BFGS: 9937 14:02:39 -1830.817018 0.0000 BFGS: 9938 14:02:39 -1830.817012 0.0000 BFGS: 9939 14:02:39 -1830.817025 0.0000 BFGS: 9940 14:02:39 -1830.817011 0.0000 BFGS: 9941 14:02:39 -1830.817019 0.0000 BFGS: 9942 14:02:39 -1830.817012 0.0000 BFGS: 9943 14:02:40 -1830.817017 0.0000 BFGS: 9944 14:02:40 -1830.817012 0.0000 BFGS: 9945 14:02:40 -1830.817025 0.0000 BFGS: 9946 14:02:40 -1830.817011 0.0000 BFGS: 9947 14:02:40 -1830.817017 0.0000 BFGS: 9948 14:02:40 -1830.817012 0.0000 BFGS: 9949 14:02:40 -1830.817018 0.0000 BFGS: 9950 14:02:41 -1830.817012 0.0000 BFGS: 9951 14:02:41 -1830.817025 0.0000 BFGS: 9952 14:02:41 -1830.817011 0.0000 BFGS: 9953 14:02:41 -1830.817019 0.0000 BFGS: 9954 14:02:41 -1830.817012 0.0000 BFGS: 9955 14:02:41 -1830.817017 0.0000 BFGS: 9956 14:02:41 -1830.817012 0.0000 BFGS: 9957 14:02:41 -1830.817025 0.0000 BFGS: 9958 14:02:42 -1830.817011 0.0000 BFGS: 9959 14:02:42 -1830.817017 0.0000 BFGS: 9960 14:02:42 -1830.817012 0.0000 BFGS: 9961 14:02:42 -1830.817018 0.0000 BFGS: 9962 14:02:42 -1830.817012 0.0000 BFGS: 9963 14:02:42 -1830.817025 0.0000 BFGS: 9964 14:02:42 -1830.817011 0.0000 BFGS: 9965 14:02:43 -1830.817019 0.0000 BFGS: 9966 14:02:43 -1830.817012 0.0000 BFGS: 9967 14:02:43 -1830.817017 0.0000 BFGS: 9968 14:02:43 -1830.817012 0.0000 BFGS: 9969 14:02:43 -1830.817025 0.0000 BFGS: 9970 14:02:43 -1830.817011 0.0000 BFGS: 9971 14:02:43 -1830.817017 0.0000 BFGS: 9972 14:02:43 -1830.817012 0.0000 BFGS: 9973 14:02:44 -1830.817018 0.0000 BFGS: 9974 14:02:44 -1830.817012 0.0000 BFGS: 9975 14:02:44 -1830.817025 0.0000 BFGS: 9976 14:02:44 -1830.817011 0.0000 BFGS: 9977 14:02:44 -1830.817019 0.0000 BFGS: 9978 14:02:44 -1830.817012 0.0000 BFGS: 9979 14:02:44 -1830.817017 0.0000 BFGS: 9980 14:02:45 -1830.817012 0.0000 BFGS: 9981 14:02:45 -1830.817025 0.0000 BFGS: 9982 14:02:45 -1830.817011 0.0000 BFGS: 9983 14:02:45 -1830.817017 0.0000 BFGS: 9984 14:02:45 -1830.817012 0.0000 BFGS: 9985 14:02:45 -1830.817018 0.0000 BFGS: 9986 14:02:45 -1830.817012 0.0000 BFGS: 9987 14:02:45 -1830.817025 0.0000 BFGS: 9988 14:02:46 -1830.817011 0.0000 BFGS: 9989 14:02:46 -1830.817019 0.0000 BFGS: 9990 14:02:46 -1830.817012 0.0000 BFGS: 9991 14:02:46 -1830.817017 0.0000 BFGS: 9992 14:02:46 -1830.817012 0.0000 BFGS: 9993 14:02:46 -1830.817025 0.0000 BFGS: 9994 14:02:46 -1830.817011 0.0000 BFGS: 9995 14:02:47 -1830.817017 0.0000 BFGS: 9996 14:02:47 -1830.817012 0.0000 BFGS: 9997 14:02:47 -1830.817018 0.0000 BFGS: 9998 14:02:47 -1830.817012 0.0000 BFGS: 9999 14:02:47 -1830.817025 0.0000 BFGS: 10000 14:02:47 -1830.817011 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.831609389412788e-07 eV/Angstrom Maximum stress component: 5.531846023543115e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.21662292e-01 7.21662292e-01 0.00000000e+00] [7.78337708e-01 2.78337708e-01 1.93871003e-32] [2.78337708e-01 2.21662292e-01 0.00000000e+00] [7.21662292e-01 7.78337708e-01 0.00000000e+00] [7.78337708e-01 7.21662292e-01 5.00000000e-01] [2.21662292e-01 2.78337708e-01 5.00000000e-01] [7.21662292e-01 2.21662292e-01 5.00000000e-01] [2.78337708e-01 7.78337708e-01 5.00000000e-01] [5.76204364e-01 7.62043636e-02 8.20296436e-01] [4.23795636e-01 9.23795636e-01 8.20296436e-01] [9.23795636e-01 5.76204364e-01 8.20296436e-01] [7.62043636e-02 4.23795636e-01 8.20296436e-01] [4.23795636e-01 7.62043636e-02 6.79703564e-01] [5.76204364e-01 9.23795636e-01 6.79703564e-01] [7.62043636e-02 5.76204364e-01 6.79703564e-01] [9.23795636e-01 4.23795636e-01 6.79703564e-01] [7.62043636e-02 5.76204364e-01 3.20296436e-01] [9.23795636e-01 4.23795636e-01 3.20296436e-01] [4.23795636e-01 7.62043636e-02 3.20296436e-01] [5.76204364e-01 9.23795636e-01 3.20296436e-01] [9.23795636e-01 5.76204364e-01 1.79703564e-01] [7.62043636e-02 4.23795636e-01 1.79703564e-01] [5.76204364e-01 7.62043636e-02 1.79703564e-01] [4.23795636e-01 9.23795636e-01 1.79703564e-01] [7.06970354e-01 9.24085723e-01 1.62813697e-01] [2.93029646e-01 7.59142773e-02 1.62813697e-01] [7.59142773e-02 7.06970354e-01 1.62813697e-01] [9.24085723e-01 2.93029646e-01 1.62813697e-01] [2.93029646e-01 9.24085723e-01 3.37186303e-01] [7.06970354e-01 7.59142773e-02 3.37186303e-01] [9.24085723e-01 7.06970354e-01 3.37186303e-01] [7.59142773e-02 2.93029646e-01 3.37186303e-01] [2.06970354e-01 4.24085723e-01 6.62813697e-01] [7.93029646e-01 5.75914277e-01 6.62813697e-01] [5.75914277e-01 2.06970354e-01 6.62813697e-01] [4.24085723e-01 7.93029646e-01 6.62813697e-01] [7.93029646e-01 4.24085723e-01 8.37186303e-01] [2.06970354e-01 5.75914277e-01 8.37186303e-01] [4.24085723e-01 2.06970354e-01 8.37186303e-01] [5.75914277e-01 7.93029646e-01 8.37186303e-01] [2.93029646e-01 7.59142773e-02 8.37186303e-01] [7.06970354e-01 9.24085723e-01 8.37186303e-01] [9.24085723e-01 2.93029646e-01 8.37186303e-01] [7.59142773e-02 7.06970354e-01 8.37186303e-01] [7.06970354e-01 7.59142773e-02 6.62813697e-01] [2.93029646e-01 9.24085723e-01 6.62813697e-01] [7.59142773e-02 2.93029646e-01 6.62813697e-01] [9.24085723e-01 7.06970354e-01 6.62813697e-01] [7.93029646e-01 5.75914277e-01 3.37186303e-01] [2.06970354e-01 4.24085723e-01 3.37186303e-01] [4.24085723e-01 7.93029646e-01 3.37186303e-01] [5.75914277e-01 2.06970354e-01 3.37186303e-01] [2.06970354e-01 5.75914277e-01 1.62813697e-01] [7.93029646e-01 4.24085723e-01 1.62813697e-01] [5.75914277e-01 7.93029646e-01 1.62813697e-01] [4.24085723e-01 2.06970354e-01 1.62813697e-01] [3.50164798e-01 1.31044990e-32 2.50000000e-01] [6.49835202e-01 1.61763063e-32 2.50000000e-01] [0.00000000e+00 3.50164798e-01 2.50000000e-01] [0.00000000e+00 6.49835202e-01 2.50000000e-01] [8.50164798e-01 5.00000000e-01 7.50000000e-01] [1.49835202e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.50164798e-01 7.50000000e-01] [5.00000000e-01 1.49835202e-01 7.50000000e-01] [6.49835202e-01 1.49926741e-32 7.50000000e-01] [3.50164798e-01 1.19490486e-32 7.50000000e-01] [1.59761670e-32 6.49835202e-01 7.50000000e-01] [1.44355876e-32 3.50164798e-01 7.50000000e-01] [1.49835202e-01 5.00000000e-01 2.50000000e-01] [8.50164798e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.49835202e-01 2.50000000e-01] [5.00000000e-01 8.50164798e-01 2.50000000e-01] [3.06727096e-01 8.06727096e-01 6.40935215e-01] [6.93272904e-01 1.93272904e-01 6.40935215e-01] [1.93272904e-01 3.06727096e-01 6.40935215e-01] [8.06727096e-01 6.93272904e-01 6.40935215e-01] [6.93272904e-01 8.06727096e-01 8.59064785e-01] [3.06727096e-01 1.93272904e-01 8.59064785e-01] [8.06727096e-01 3.06727096e-01 8.59064785e-01] [1.93272904e-01 6.93272904e-01 8.59064785e-01] [8.06727096e-01 3.06727096e-01 1.40935215e-01] [1.93272904e-01 6.93272904e-01 1.40935215e-01] [6.93272904e-01 8.06727096e-01 1.40935215e-01] [3.06727096e-01 1.93272904e-01 1.40935215e-01] [1.93272904e-01 3.06727096e-01 3.59064785e-01] [8.06727096e-01 6.93272904e-01 3.59064785e-01] [3.06727096e-01 8.06727096e-01 3.59064785e-01] [6.93272904e-01 1.93272904e-01 3.59064785e-01]] cellpar = Cell([[13.667938377594794, 3.033317051738425e-36, 5.321720755496312e-31], [1.812336840980913e-36, 13.667938377594798, 6.796304796349041e-18], [-4.0218238212432795e-31, 5.1695778560700604e-18, 10.589728673507535]]) forces = [[ 7.06615852e-25 3.88638719e-24 -5.60615568e-22] [-3.53307926e-25 3.53307926e-24 -1.40153892e-22] [-1.05992378e-24 7.06615852e-25 1.40153892e-22] [ 3.17977134e-24 -2.47315548e-24 -1.26138503e-21] [ 3.53307926e-24 3.17977134e-24 1.58112325e-42] [ 3.53307926e-25 1.41323170e-24 -1.40153892e-22] [-2.47315548e-24 2.11984756e-24 4.20461676e-22] [ 3.53307926e-25 -1.05992378e-24 -4.20461676e-22] [ 3.77755542e-08 3.77755542e-08 1.87920338e-26] [-3.77755542e-08 -3.77755542e-08 -1.87795031e-26] [-3.77755542e-08 3.77755542e-08 1.87878569e-26] [ 3.77755542e-08 -3.77755542e-08 -1.87899453e-26] [-3.77755542e-08 3.77755542e-08 1.87878569e-26] [ 3.77755542e-08 -3.77755542e-08 -1.87920338e-26] [ 3.77755542e-08 3.77755542e-08 1.87878569e-26] [-3.77755542e-08 -3.77755542e-08 -1.87920338e-26] [-4.01000222e-08 -4.01000222e-08 1.34760858e-07] [ 4.01000222e-08 4.01000222e-08 1.34760858e-07] [ 4.01000222e-08 -4.01000222e-08 1.34760858e-07] [-4.01000222e-08 4.01000222e-08 1.34760858e-07] [ 4.01000222e-08 -4.01000222e-08 -1.34760858e-07] [-4.01000222e-08 4.01000222e-08 -1.34760858e-07] [-4.01000222e-08 -4.01000222e-08 -1.34760858e-07] [ 4.01000222e-08 4.01000222e-08 -1.34760858e-07] [-4.01000222e-08 -4.01000222e-08 1.34760858e-07] [ 4.01000222e-08 4.01000222e-08 1.34760858e-07] [ 4.01000222e-08 -4.01000222e-08 1.34760858e-07] [-4.01000222e-08 4.01000222e-08 1.34760858e-07] [ 4.01000222e-08 -4.01000222e-08 -1.34760858e-07] [-4.01000222e-08 4.01000222e-08 -1.34760858e-07] [-4.01000222e-08 -4.01000222e-08 -1.34760858e-07] [ 4.01000222e-08 4.01000222e-08 -1.34760858e-07] [-4.02193141e-08 6.98189681e-08 -4.42373995e-08] [ 4.02193141e-08 -6.98189681e-08 -4.42373995e-08] [-6.98189681e-08 -4.02193141e-08 -4.42373995e-08] [ 6.98189681e-08 4.02193141e-08 -4.42373995e-08] [ 4.02193141e-08 6.98189681e-08 4.42373995e-08] [-4.02193141e-08 -6.98189681e-08 4.42373995e-08] [ 6.98189681e-08 -4.02193141e-08 4.42373995e-08] [-6.98189681e-08 4.02193141e-08 4.42373995e-08] [-4.02193141e-08 6.98189681e-08 -4.42373995e-08] [ 4.02193141e-08 -6.98189681e-08 -4.42373995e-08] [-6.98189681e-08 -4.02193141e-08 -4.42373995e-08] [ 6.98189681e-08 4.02193141e-08 -4.42373995e-08] [ 4.02193141e-08 6.98189681e-08 4.42373995e-08] [-4.02193141e-08 -6.98189681e-08 4.42373995e-08] [ 6.98189681e-08 -4.02193141e-08 4.42373995e-08] [-6.98189681e-08 4.02193141e-08 4.42373995e-08] [ 4.02193141e-08 -6.98189681e-08 4.42373995e-08] [-4.02193141e-08 6.98189681e-08 4.42373995e-08] [ 6.98189681e-08 4.02193141e-08 4.42373995e-08] [-6.98189681e-08 -4.02193141e-08 4.42373995e-08] [-4.02193141e-08 -6.98189681e-08 -4.42373995e-08] [ 4.02193141e-08 6.98189681e-08 -4.42373995e-08] [-6.98189681e-08 4.02193141e-08 -4.42373995e-08] [ 6.98189681e-08 -4.02193141e-08 -4.42373995e-08] [ 4.02193141e-08 -6.98189681e-08 4.42373995e-08] [-4.02193141e-08 6.98189681e-08 4.42373995e-08] [ 6.98189681e-08 4.02193141e-08 4.42373995e-08] [-6.98189681e-08 -4.02193141e-08 4.42373995e-08] [-4.02193141e-08 -6.98189681e-08 -4.42373995e-08] [ 4.02193141e-08 6.98189681e-08 -4.42373995e-08] [-6.98189681e-08 4.02193141e-08 -4.42373995e-08] [ 6.98189681e-08 -4.02193141e-08 -4.42373995e-08] [-5.04548625e-08 -2.54381707e-23 -3.64400119e-21] [ 5.04548625e-08 1.69587805e-23 2.52277006e-21] [ 1.97852439e-23 -5.04548625e-08 -8.40948440e-22] [ 6.69019742e-45 5.04548625e-08 2.80332872e-22] [-5.04548625e-08 -1.97852439e-23 -1.68184670e-21] [ 5.04548625e-08 -1.41323170e-23 1.40153892e-21] [ 1.97852439e-23 -5.04548625e-08 -1.68187179e-21] [-1.69587805e-23 5.04548625e-08 -8.40898264e-22] [ 5.04548625e-08 -1.97852439e-23 1.96215449e-21] [-5.04548625e-08 -1.69587805e-23 -2.52277006e-21] [-1.97852439e-23 5.04548625e-08 -1.96212940e-21] [-6.69019735e-45 -5.04548625e-08 -1.96217958e-21] [ 5.04548625e-08 -2.82646341e-24 1.96309485e-39] [-5.04548625e-08 -1.41323170e-23 -1.40153892e-21] [-1.97852439e-23 5.04548625e-08 -2.80305275e-21] [-1.13058536e-23 -5.04548625e-08 8.40898264e-22] [ 4.28402891e-09 4.28402891e-09 3.83160939e-07] [-4.28402891e-09 -4.28402891e-09 3.83160939e-07] [-4.28402891e-09 4.28402891e-09 3.83160939e-07] [ 4.28402891e-09 -4.28402891e-09 3.83160939e-07] [-4.28402891e-09 4.28402891e-09 -3.83160939e-07] [ 4.28402891e-09 -4.28402891e-09 -3.83160939e-07] [ 4.28402891e-09 4.28402891e-09 -3.83160939e-07] [-4.28402891e-09 -4.28402891e-09 -3.83160939e-07] [ 4.28402891e-09 4.28402891e-09 3.83160939e-07] [-4.28402891e-09 -4.28402891e-09 3.83160939e-07] [-4.28402891e-09 4.28402891e-09 3.83160939e-07] [ 4.28402891e-09 -4.28402891e-09 3.83160939e-07] [-4.28402891e-09 4.28402891e-09 -3.83160939e-07] [ 4.28402891e-09 -4.28402891e-09 -3.83160939e-07] [ 4.28402891e-09 4.28402891e-09 -3.83160939e-07] [-4.28402891e-09 -4.28402891e-09 -3.83160939e-07]] stress = [-5.23402743e-10 -5.23402743e-10 -5.53184602e-09 8.86137337e-25 -5.45020177e-33 9.37636762e-49] energy per atom = -19.07101053228831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0