element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 05:14:38 -1691.050843 7.034817 BFGS: 1 05:15:05 -1706.322884 4.778248 BFGS: 2 05:15:35 -1716.257897 2.750977 BFGS: 3 05:16:03 -1721.703609 0.985549 BFGS: 4 05:16:16 -1723.708008 0.769574 BFGS: 5 05:16:21 -1724.074003 0.370853 BFGS: 6 05:16:30 -1724.168932 0.090926 BFGS: 7 05:16:32 -1724.174471 0.033418 BFGS: 8 05:16:38 -1724.174681 0.029873 BFGS: 9 05:16:42 -1724.174668 0.029251 BFGS: 10 05:16:52 -1724.175124 0.024319 BFGS: 11 05:16:55 -1724.175788 0.029824 BFGS: 12 05:16:58 -1724.177660 0.046439 BFGS: 13 05:17:12 -1724.179967 0.049360 BFGS: 14 05:17:23 -1724.182261 0.038944 BFGS: 15 05:17:31 -1724.183972 0.012580 BFGS: 16 05:17:38 -1724.184064 0.003067 BFGS: 17 05:17:52 -1724.184197 0.000125 BFGS: 18 05:17:57 -1724.184170 0.000030 BFGS: 19 05:17:59 -1724.184166 0.000001 BFGS: 20 05:18:01 -1724.184179 0.000000 BFGS: 21 05:18:05 -1724.184222 0.000001 BFGS: 22 05:18:09 -1724.184224 0.000001 BFGS: 23 05:18:20 -1724.184205 0.000001 BFGS: 24 05:18:28 -1724.184252 0.000001 BFGS: 25 05:18:35 -1724.184186 0.000001 BFGS: 26 05:18:47 -1724.184218 0.000001 BFGS: 27 05:18:56 -1724.184197 0.000000 BFGS: 28 05:19:02 -1724.184215 0.000000 BFGS: 29 05:19:09 -1724.184197 0.000000 BFGS: 30 05:19:12 -1724.184215 0.000000 BFGS: 31 05:19:14 -1724.184196 0.000000 BFGS: 32 05:19:19 -1724.184215 0.000000 BFGS: 33 05:19:28 -1724.184196 0.000000 BFGS: 34 05:19:37 -1724.184215 0.000000 BFGS: 35 05:19:42 -1724.184196 0.000000 BFGS: 36 05:19:56 -1724.184215 0.000000 BFGS: 37 05:19:58 -1724.184196 0.000000 BFGS: 38 05:20:04 -1724.184215 0.000000 BFGS: 39 05:20:09 -1724.184196 0.000000 BFGS: 40 05:20:16 -1724.184215 0.000000 BFGS: 41 05:20:27 -1724.184196 0.000000 BFGS: 42 05:20:42 -1724.184215 0.000000 BFGS: 43 05:20:48 -1724.184196 0.000000 BFGS: 44 05:20:50 -1724.184215 0.000000 BFGS: 45 05:20:59 -1724.184196 0.000000 BFGS: 46 05:21:06 -1724.184215 0.000000 BFGS: 47 05:21:14 -1724.184196 0.000000 BFGS: 48 05:21:22 -1724.184215 0.000000 BFGS: 49 05:21:26 -1724.184196 0.000000 BFGS: 50 05:21:34 -1724.184215 0.000000 BFGS: 51 05:21:42 -1724.184196 0.000000 BFGS: 52 05:21:49 -1724.184215 0.000000 BFGS: 53 05:21:54 -1724.184196 0.000000 BFGS: 54 05:22:04 -1724.184215 0.000000 BFGS: 55 05:22:06 -1724.184196 0.000000 BFGS: 56 05:22:12 -1724.184215 0.000000 BFGS: 57 05:22:18 -1724.184196 0.000000 BFGS: 58 05:22:19 -1724.184215 0.000000 BFGS: 59 05:22:24 -1724.184196 0.000000 BFGS: 60 05:22:29 -1724.184215 0.000000 BFGS: 61 05:22:31 -1724.184196 0.000000 BFGS: 62 05:22:34 -1724.184215 0.000000 BFGS: 63 05:22:42 -1724.184196 0.000000 BFGS: 64 05:22:52 -1724.184215 0.000000 BFGS: 65 05:22:56 -1724.184196 0.000000 BFGS: 66 05:22:57 -1724.184215 0.000000 BFGS: 67 05:23:03 -1724.184196 0.000000 BFGS: 68 05:23:04 -1724.184215 0.000000 BFGS: 69 05:23:08 -1724.184196 0.000000 BFGS: 70 05:23:09 -1724.184215 0.000000 BFGS: 71 05:23:12 -1724.184196 0.000000 BFGS: 72 05:23:15 -1724.184215 0.000000 BFGS: 73 05:23:24 -1724.184196 0.000000 BFGS: 74 05:23:24 -1724.184215 0.000000 BFGS: 75 05:23:25 -1724.184196 0.000000 BFGS: 76 05:23:28 -1724.184215 0.000000 BFGS: 77 05:23:30 -1724.184196 0.000000 BFGS: 78 05:23:31 -1724.184215 0.000000 BFGS: 79 05:23:34 -1724.184196 0.000000 BFGS: 80 05:23:36 -1724.184215 0.000000 BFGS: 81 05:23:37 -1724.184196 0.000000 BFGS: 82 05:23:39 -1724.184215 0.000000 BFGS: 83 05:23:39 -1724.184196 0.000000 BFGS: 84 05:23:41 -1724.184215 0.000000 BFGS: 85 05:23:42 -1724.184196 0.000000 BFGS: 86 05:23:45 -1724.184215 0.000000 BFGS: 87 05:23:45 -1724.184196 0.000000 BFGS: 88 05:23:48 -1724.184215 0.000000 BFGS: 89 05:23:52 -1724.184196 0.000000 BFGS: 90 05:23:54 -1724.184215 0.000000 BFGS: 91 05:23:55 -1724.184196 0.000000 BFGS: 92 05:23:55 -1724.184215 0.000000 BFGS: 93 05:23:59 -1724.184196 0.000000 BFGS: 94 05:24:01 -1724.184215 0.000000 BFGS: 95 05:24:02 -1724.184196 0.000000 BFGS: 96 05:24:06 -1724.184215 0.000000 BFGS: 97 05:24:07 -1724.184196 0.000000 BFGS: 98 05:24:08 -1724.184215 0.000000 BFGS: 99 05:24:09 -1724.184196 0.000000 BFGS: 100 05:24:10 -1724.184215 0.000000 BFGS: 101 05:24:11 -1724.184196 0.000000 BFGS: 102 05:24:14 -1724.184215 0.000000 BFGS: 103 05:24:21 -1724.184196 0.000000 BFGS: 104 05:24:25 -1724.184215 0.000000 BFGS: 105 05:24:26 -1724.184196 0.000000 BFGS: 106 05:24:31 -1724.184215 0.000000 BFGS: 107 05:24:36 -1724.184196 0.000000 BFGS: 108 05:24:39 -1724.184215 0.000000 BFGS: 109 05:24:41 -1724.184196 0.000000 BFGS: 110 05:24:42 -1724.184215 0.000000 BFGS: 111 05:24:43 -1724.184196 0.000000 BFGS: 112 05:24:47 -1724.184215 0.000000 BFGS: 113 05:24:51 -1724.184196 0.000000 BFGS: 114 05:24:52 -1724.184215 0.000000 BFGS: 115 05:24:54 -1724.184196 0.000000 BFGS: 116 05:25:02 -1724.184215 0.000000 BFGS: 117 05:25:07 -1724.184196 0.000000 BFGS: 118 05:25:09 -1724.184215 0.000000 BFGS: 119 05:25:13 -1724.184196 0.000000 BFGS: 120 05:25:13 -1724.184215 0.000000 BFGS: 121 05:25:14 -1724.184196 0.000000 BFGS: 122 05:25:15 -1724.184215 0.000000 BFGS: 123 05:25:15 -1724.184196 0.000000 BFGS: 124 05:25:15 -1724.184215 0.000000 BFGS: 125 05:25:15 -1724.184196 0.000000 BFGS: 126 05:25:21 -1724.184215 0.000000 BFGS: 127 05:25:22 -1724.184196 0.000000 BFGS: 128 05:25:26 -1724.184215 0.000000 BFGS: 129 05:25:34 -1724.184196 0.000000 BFGS: 130 05:25:36 -1724.184215 0.000000 BFGS: 131 05:25:39 -1724.184196 0.000000 BFGS: 132 05:25:40 -1724.184215 0.000000 BFGS: 133 05:25:46 -1724.184196 0.000000 BFGS: 134 05:25:46 -1724.184215 0.000000 BFGS: 135 05:25:54 -1724.184196 0.000000 BFGS: 136 05:25:56 -1724.184215 0.000000 BFGS: 137 05:26:00 -1724.184196 0.000000 BFGS: 138 05:26:03 -1724.184215 0.000000 BFGS: 139 05:26:10 -1724.184196 0.000000 BFGS: 140 05:26:11 -1724.184215 0.000000 BFGS: 141 05:26:14 -1724.184196 0.000000 BFGS: 142 05:26:16 -1724.184215 0.000000 BFGS: 143 05:26:19 -1724.184196 0.000000 BFGS: 144 05:26:22 -1724.184215 0.000000 BFGS: 145 05:26:23 -1724.184196 0.000000 BFGS: 146 05:26:26 -1724.184215 0.000000 BFGS: 147 05:26:28 -1724.184196 0.000000 BFGS: 148 05:26:29 -1724.184215 0.000000 BFGS: 149 05:26:35 -1724.184196 0.000000 BFGS: 150 05:26:37 -1724.184215 0.000000 BFGS: 151 05:26:42 -1724.184196 0.000000 BFGS: 152 05:26:53 -1724.184215 0.000000 BFGS: 153 05:26:54 -1724.184196 0.000000 BFGS: 154 05:26:54 -1724.184215 0.000000 BFGS: 155 05:26:58 -1724.184196 0.000000 BFGS: 156 05:27:02 -1724.184215 0.000000 BFGS: 157 05:27:05 -1724.184196 0.000000 BFGS: 158 05:27:08 -1724.184215 0.000000 BFGS: 159 05:27:10 -1724.184196 0.000000 BFGS: 160 05:27:12 -1724.184215 0.000000 BFGS: 161 05:27:14 -1724.184196 0.000000 BFGS: 162 05:27:15 -1724.184215 0.000000 BFGS: 163 05:27:16 -1724.184196 0.000000 BFGS: 164 05:27:18 -1724.184215 0.000000 BFGS: 165 05:27:19 -1724.184196 0.000000 BFGS: 166 05:27:19 -1724.184215 0.000000 BFGS: 167 05:27:19 -1724.184196 0.000000 BFGS: 168 05:27:19 -1724.184215 0.000000 BFGS: 169 05:27:20 -1724.184196 0.000000 BFGS: 170 05:27:20 -1724.184215 0.000000 BFGS: 171 05:27:20 -1724.184196 0.000000 BFGS: 172 05:27:21 -1724.184215 0.000000 BFGS: 173 05:27:21 -1724.184196 0.000000 BFGS: 174 05:27:21 -1724.184215 0.000000 BFGS: 175 05:27:22 -1724.184196 0.000000 BFGS: 176 05:27:23 -1724.184215 0.000000 BFGS: 177 05:27:27 -1724.184196 0.000000 BFGS: 178 05:27:28 -1724.184215 0.000000 BFGS: 179 05:27:35 -1724.184196 0.000000 BFGS: 180 05:27:37 -1724.184215 0.000000 BFGS: 181 05:27:39 -1724.184196 0.000000 BFGS: 182 05:27:41 -1724.184215 0.000000 BFGS: 183 05:27:41 -1724.184196 0.000000 BFGS: 184 05:27:44 -1724.184215 0.000000 BFGS: 185 05:27:46 -1724.184196 0.000000 BFGS: 186 05:27:48 -1724.184215 0.000000 BFGS: 187 05:27:49 -1724.184196 0.000000 BFGS: 188 05:27:49 -1724.184215 0.000000 BFGS: 189 05:27:50 -1724.184196 0.000000 BFGS: 190 05:27:50 -1724.184215 0.000000 BFGS: 191 05:27:51 -1724.184196 0.000000 BFGS: 192 05:27:53 -1724.184215 0.000000 BFGS: 193 05:27:54 -1724.184196 0.000000 BFGS: 194 05:27:54 -1724.184215 0.000000 BFGS: 195 05:27:55 -1724.184196 0.000000 BFGS: 196 05:27:56 -1724.184215 0.000000 BFGS: 197 05:27:56 -1724.184196 0.000000 BFGS: 198 05:27:57 -1724.184215 0.000000 BFGS: 199 05:27:58 -1724.184196 0.000000 BFGS: 200 05:27:59 -1724.184215 0.000000 BFGS: 201 05:28:02 -1724.184196 0.000000 BFGS: 202 05:28:02 -1724.184215 0.000000 BFGS: 203 05:28:04 -1724.184196 0.000000 BFGS: 204 05:28:12 -1724.184215 0.000000 BFGS: 205 05:28:13 -1724.184196 0.000000 BFGS: 206 05:28:16 -1724.184215 0.000000 BFGS: 207 05:28:18 -1724.184196 0.000000 BFGS: 208 05:28:20 -1724.184215 0.000000 BFGS: 209 05:28:21 -1724.184196 0.000000 BFGS: 210 05:28:21 -1724.184215 0.000000 BFGS: 211 05:28:23 -1724.184196 0.000000 BFGS: 212 05:28:24 -1724.184215 0.000000 BFGS: 213 05:28:27 -1724.184196 0.000000 BFGS: 214 05:28:30 -1724.184215 0.000000 BFGS: 215 05:28:31 -1724.184196 0.000000 BFGS: 216 05:28:32 -1724.184215 0.000000 BFGS: 217 05:28:35 -1724.184196 0.000000 BFGS: 218 05:28:37 -1724.184215 0.000000 BFGS: 219 05:28:37 -1724.184196 0.000000 BFGS: 220 05:28:40 -1724.184215 0.000000 BFGS: 221 05:28:41 -1724.184196 0.000000 BFGS: 222 05:28:44 -1724.184215 0.000000 BFGS: 223 05:28:46 -1724.184196 0.000000 BFGS: 224 05:28:48 -1724.184215 0.000000 BFGS: 225 05:28:50 -1724.184196 0.000000 BFGS: 226 05:28:50 -1724.184215 0.000000 BFGS: 227 05:28:51 -1724.184196 0.000000 BFGS: 228 05:28:51 -1724.184215 0.000000 BFGS: 229 05:28:52 -1724.184196 0.000000 BFGS: 230 05:28:54 -1724.184215 0.000000 BFGS: 231 05:28:56 -1724.184196 0.000000 BFGS: 232 05:28:58 -1724.184215 0.000000 BFGS: 233 05:29:00 -1724.184196 0.000000 BFGS: 234 05:29:03 -1724.184215 0.000000 BFGS: 235 05:29:04 -1724.184196 0.000000 BFGS: 236 05:29:06 -1724.184215 0.000000 BFGS: 237 05:29:06 -1724.184196 0.000000 BFGS: 238 05:29:07 -1724.184215 0.000000 BFGS: 239 05:29:08 -1724.184196 0.000000 BFGS: 240 05:29:13 -1724.184215 0.000000 BFGS: 241 05:29:14 -1724.184196 0.000000 BFGS: 242 05:29:18 -1724.184215 0.000000 BFGS: 243 05:29:19 -1724.184196 0.000000 BFGS: 244 05:29:20 -1724.184215 0.000000 BFGS: 245 05:29:21 -1724.184196 0.000000 BFGS: 246 05:29:25 -1724.184215 0.000000 BFGS: 247 05:29:29 -1724.184196 0.000000 BFGS: 248 05:29:32 -1724.184215 0.000000 BFGS: 249 05:29:34 -1724.184196 0.000000 BFGS: 250 05:29:34 -1724.184215 0.000000 BFGS: 251 05:29:39 -1724.184196 0.000000 BFGS: 252 05:29:40 -1724.184215 0.000000 BFGS: 253 05:29:41 -1724.184196 0.000000 BFGS: 254 05:29:44 -1724.184215 0.000000 BFGS: 255 05:29:48 -1724.184196 0.000000 BFGS: 256 05:29:49 -1724.184215 0.000000 BFGS: 257 05:29:50 -1724.184196 0.000000 BFGS: 258 05:29:52 -1724.184215 0.000000 BFGS: 259 05:29:53 -1724.184196 0.000000 BFGS: 260 05:29:54 -1724.184215 0.000000 BFGS: 261 05:29:55 -1724.184196 0.000000 BFGS: 262 05:29:56 -1724.184215 0.000000 BFGS: 263 05:30:03 -1724.184196 0.000000 BFGS: 264 05:30:03 -1724.184215 0.000000 BFGS: 265 05:30:05 -1724.184196 0.000000 BFGS: 266 05:30:07 -1724.184215 0.000000 BFGS: 267 05:30:08 -1724.184196 0.000000 BFGS: 268 05:30:09 -1724.184215 0.000000 BFGS: 269 05:30:12 -1724.184196 0.000000 BFGS: 270 05:30:14 -1724.184215 0.000000 BFGS: 271 05:30:18 -1724.184196 0.000000 BFGS: 272 05:30:24 -1724.184215 0.000000 BFGS: 273 05:30:28 -1724.184196 0.000000 BFGS: 274 05:30:30 -1724.184215 0.000000 BFGS: 275 05:30:32 -1724.184196 0.000000 BFGS: 276 05:30:36 -1724.184215 0.000000 BFGS: 277 05:30:37 -1724.184196 0.000000 BFGS: 278 05:30:40 -1724.184215 0.000000 BFGS: 279 05:30:41 -1724.184196 0.000000 BFGS: 280 05:30:46 -1724.184215 0.000000 BFGS: 281 05:30:46 -1724.184196 0.000000 BFGS: 282 05:30:47 -1724.184215 0.000000 BFGS: 283 05:30:48 -1724.184196 0.000000 BFGS: 284 05:30:48 -1724.184215 0.000000 BFGS: 285 05:30:48 -1724.184196 0.000000 BFGS: 286 05:30:48 -1724.184215 0.000000 BFGS: 287 05:30:51 -1724.184196 0.000000 BFGS: 288 05:30:52 -1724.184215 0.000000 BFGS: 289 05:30:54 -1724.184196 0.000000 BFGS: 290 05:30:56 -1724.184215 0.000000 BFGS: 291 05:31:00 -1724.184196 0.000000 BFGS: 292 05:31:04 -1724.184215 0.000000 BFGS: 293 05:31:09 -1724.184196 0.000000 BFGS: 294 05:31:12 -1724.184215 0.000000 BFGS: 295 05:31:14 -1724.184196 0.000000 BFGS: 296 05:31:15 -1724.184215 0.000000 BFGS: 297 05:31:18 -1724.184196 0.000000 BFGS: 298 05:31:21 -1724.184215 0.000000 BFGS: 299 05:31:26 -1724.184196 0.000000 BFGS: 300 05:31:31 -1724.184215 0.000000 BFGS: 301 05:31:33 -1724.184196 0.000000 BFGS: 302 05:31:34 -1724.184215 0.000000 BFGS: 303 05:31:35 -1724.184196 0.000000 BFGS: 304 05:31:38 -1724.184215 0.000000 BFGS: 305 05:31:47 -1724.184196 0.000000 BFGS: 306 05:31:48 -1724.184215 0.000000 BFGS: 307 05:31:49 -1724.184196 0.000000 BFGS: 308 05:31:50 -1724.184215 0.000000 BFGS: 309 05:31:50 -1724.184196 0.000000 BFGS: 310 05:31:57 -1724.184215 0.000000 BFGS: 311 05:31:58 -1724.184196 0.000000 BFGS: 312 05:31:58 -1724.184215 0.000000 BFGS: 313 05:32:00 -1724.184196 0.000000 BFGS: 314 05:32:05 -1724.184215 0.000000 BFGS: 315 05:32:09 -1724.184196 0.000000 BFGS: 316 05:32:13 -1724.184215 0.000000 BFGS: 317 05:32:14 -1724.184196 0.000000 BFGS: 318 05:32:14 -1724.184215 0.000000 BFGS: 319 05:32:16 -1724.184196 0.000000 BFGS: 320 05:32:18 -1724.184215 0.000000 BFGS: 321 05:32:22 -1724.184196 0.000000 BFGS: 322 05:32:27 -1724.184215 0.000000 BFGS: 323 05:32:29 -1724.184196 0.000000 BFGS: 324 05:32:32 -1724.184215 0.000000 BFGS: 325 05:32:35 -1724.184196 0.000000 BFGS: 326 05:32:36 -1724.184215 0.000000 BFGS: 327 05:32:39 -1724.184196 0.000000 BFGS: 328 05:32:43 -1724.184215 0.000000 BFGS: 329 05:32:45 -1724.184196 0.000000 BFGS: 330 05:32:54 -1724.184215 0.000000 BFGS: 331 05:32:55 -1724.184196 0.000000 BFGS: 332 05:32:56 -1724.184215 0.000000 BFGS: 333 05:32:57 -1724.184196 0.000000 BFGS: 334 05:32:58 -1724.184215 0.000000 BFGS: 335 05:33:00 -1724.184196 0.000000 BFGS: 336 05:33:01 -1724.184215 0.000000 BFGS: 337 05:33:02 -1724.184196 0.000000 BFGS: 338 05:33:02 -1724.184215 0.000000 BFGS: 339 05:33:09 -1724.184196 0.000000 BFGS: 340 05:33:10 -1724.184215 0.000000 BFGS: 341 05:33:12 -1724.184196 0.000000 BFGS: 342 05:33:13 -1724.184215 0.000000 BFGS: 343 05:33:14 -1724.184196 0.000000 BFGS: 344 05:33:16 -1724.184215 0.000000 BFGS: 345 05:33:23 -1724.184196 0.000000 BFGS: 346 05:33:24 -1724.184215 0.000000 BFGS: 347 05:33:24 -1724.184196 0.000000 BFGS: 348 05:33:25 -1724.184215 0.000000 BFGS: 349 05:33:26 -1724.184196 0.000000 BFGS: 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09:49:38 -1724.184215 0.000000 BFGS: 9819 09:49:39 -1724.184196 0.000000 BFGS: 9820 09:49:39 -1724.184215 0.000000 BFGS: 9821 09:49:39 -1724.184196 0.000000 BFGS: 9822 09:49:39 -1724.184215 0.000000 BFGS: 9823 09:49:40 -1724.184196 0.000000 BFGS: 9824 09:49:40 -1724.184215 0.000000 BFGS: 9825 09:49:40 -1724.184196 0.000000 BFGS: 9826 09:49:40 -1724.184215 0.000000 BFGS: 9827 09:49:41 -1724.184196 0.000000 BFGS: 9828 09:49:41 -1724.184215 0.000000 BFGS: 9829 09:49:41 -1724.184196 0.000000 BFGS: 9830 09:49:42 -1724.184215 0.000000 BFGS: 9831 09:49:42 -1724.184196 0.000000 BFGS: 9832 09:49:43 -1724.184215 0.000000 BFGS: 9833 09:49:44 -1724.184196 0.000000 BFGS: 9834 09:49:45 -1724.184215 0.000000 BFGS: 9835 09:49:46 -1724.184196 0.000000 BFGS: 9836 09:49:46 -1724.184215 0.000000 BFGS: 9837 09:49:47 -1724.184196 0.000000 BFGS: 9838 09:49:48 -1724.184215 0.000000 BFGS: 9839 09:49:48 -1724.184196 0.000000 BFGS: 9840 09:49:48 -1724.184215 0.000000 BFGS: 9841 09:49:49 -1724.184196 0.000000 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09:50:11 -1724.184196 0.000000 BFGS: 9914 09:50:11 -1724.184215 0.000000 BFGS: 9915 09:50:12 -1724.184196 0.000000 BFGS: 9916 09:50:12 -1724.184215 0.000000 BFGS: 9917 09:50:13 -1724.184196 0.000000 BFGS: 9918 09:50:13 -1724.184215 0.000000 BFGS: 9919 09:50:13 -1724.184196 0.000000 BFGS: 9920 09:50:14 -1724.184215 0.000000 BFGS: 9921 09:50:14 -1724.184196 0.000000 BFGS: 9922 09:50:14 -1724.184215 0.000000 BFGS: 9923 09:50:14 -1724.184196 0.000000 BFGS: 9924 09:50:14 -1724.184215 0.000000 BFGS: 9925 09:50:14 -1724.184196 0.000000 BFGS: 9926 09:50:14 -1724.184215 0.000000 BFGS: 9927 09:50:14 -1724.184196 0.000000 BFGS: 9928 09:50:14 -1724.184215 0.000000 BFGS: 9929 09:50:15 -1724.184196 0.000000 BFGS: 9930 09:50:15 -1724.184215 0.000000 BFGS: 9931 09:50:15 -1724.184196 0.000000 BFGS: 9932 09:50:15 -1724.184215 0.000000 BFGS: 9933 09:50:15 -1724.184196 0.000000 BFGS: 9934 09:50:16 -1724.184215 0.000000 BFGS: 9935 09:50:16 -1724.184196 0.000000 BFGS: 9936 09:50:16 -1724.184215 0.000000 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-1724.184215 0.000000 BFGS: 9985 09:50:47 -1724.184196 0.000000 BFGS: 9986 09:50:47 -1724.184215 0.000000 BFGS: 9987 09:50:48 -1724.184196 0.000000 BFGS: 9988 09:50:49 -1724.184215 0.000000 BFGS: 9989 09:50:50 -1724.184196 0.000000 BFGS: 9990 09:50:50 -1724.184215 0.000000 BFGS: 9991 09:50:50 -1724.184196 0.000000 BFGS: 9992 09:50:51 -1724.184215 0.000000 BFGS: 9993 09:50:51 -1724.184196 0.000000 BFGS: 9994 09:50:51 -1724.184215 0.000000 BFGS: 9995 09:50:51 -1724.184196 0.000000 BFGS: 9996 09:50:52 -1724.184215 0.000000 BFGS: 9997 09:50:52 -1724.184196 0.000000 BFGS: 9998 09:50:52 -1724.184215 0.000000 BFGS: 9999 09:50:53 -1724.184196 0.000000 BFGS: 10000 09:50:53 -1724.184215 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.4680094376219417e-07 eV/Angstrom Maximum stress component: 6.374356362126495e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.82445996 0. 0. ] [0.17554004 0.5 0.5 ] [0.67554004 0.5 0. ] [0.32445996 0. 0.5 ] [1. 0.82445996 0. ] [0.5 0.17554004 0.5 ] [1. 0.67554004 0.5 ] [0.5 0.32445996 0. ] [1. 0. 0.82445996] [0.5 0.5 0.17554004] [0.5 0. 0.67554004] [1. 0.5 0.32445996] [0.75 0.07445996 0.75 ] [0.25 0.42554004 0.25 ] [0.25 0.92554004 0.75 ] [0.75 0.57445996 0.25 ] [0.57445996 0.25 0.75 ] [0.92554004 0.75 0.25 ] [0.42554004 0.25 0.25 ] [0.07445996 0.75 0.75 ] [0.75 0.25 0.92554004] [0.25 0.75 0.57445996] [0.75 0.75 0.07445996] [0.25 0.25 0.42554004] [0.82445996 0.5 0.5 ] [0.17554004 0. 0. ] [0.67554004 0. 0.5 ] [0.32445996 0.5 0. ] [1. 0.32445996 0.5 ] [0.5 0.67554004 0. ] [1. 0.17554004 0. ] [0.5 0.82445996 0.5 ] [0.57445996 0.75 0.25 ] [0.92554004 0.25 0.75 ] [0.42554004 0.75 0.75 ] [0.07445996 0.25 0.25 ] [0.75 0.75 0.42554004] [0.25 0.25 0.07445996] [0.75 0.25 0.57445996] [0.25 0.75 0.92554004] [0.5 0. 0.32445996] [1. 0.5 0.67554004] [1. 0. 0.17554004] [0.5 0.5 0.82445996] [0.25 0.07445996 0.25 ] [0.75 0.42554004 0.75 ] [0.75 0.92554004 0.25 ] [0.25 0.57445996 0.75 ] [0.125 0.79802011 0.45197989] [0.875 0.70197989 0.95197989] [0.375 0.29802011 0.54802011] [0.625 0.20197989 0.04802011] [0.45197989 0.125 0.79802011] [0.95197989 0.875 0.70197989] [0.54802011 0.375 0.29802011] [0.04802011 0.625 0.20197989] [0.79802011 0.45197989 0.125 ] [0.70197989 0.95197989 0.875 ] [0.29802011 0.54802011 0.375 ] [0.20197989 0.04802011 0.625 ] [0.125 0.29802011 0.95197989] [0.875 0.20197989 0.45197989] [0.375 0.79802011 0.04802011] [0.625 0.70197989 0.54802011] [0.45197989 0.625 0.29802011] [0.95197989 0.375 0.20197989] [0.54802011 0.875 0.79802011] [0.04802011 0.125 0.70197989] [0.79802011 0.95197989 0.625 ] [0.70197989 0.45197989 0.375 ] [0.29802011 0.04802011 0.875 ] [0.20197989 0.54802011 0.125 ] [0.625 0.79802011 0.95197989] [0.375 0.70197989 0.45197989] [0.875 0.29802011 0.04802011] [0.125 0.20197989 0.54802011] [0.95197989 0.125 0.29802011] [0.45197989 0.875 0.20197989] [0.04802011 0.375 0.79802011] [0.54802011 0.625 0.70197989] [0.29802011 0.45197989 0.625 ] [0.20197989 0.95197989 0.375 ] [0.79802011 0.54802011 0.875 ] [0.70197989 0.04802011 0.125 ] [0.625 0.29802011 0.45197989] [0.375 0.20197989 0.95197989] [0.875 0.79802011 0.54802011] [0.125 0.70197989 0.04802011] [0.95197989 0.625 0.79802011] [0.45197989 0.375 0.70197989] [0.04802011 0.875 0.29802011] [0.54802011 0.125 0.20197989] [0.29802011 0.95197989 0.125 ] [0.20197989 0.45197989 0.875 ] [0.79802011 0.04802011 0.375 ] [0.70197989 0.54802011 0.625 ] [0.125 0.99252984 0.25747016] [0.875 0.50747016 0.75747016] [0.375 0.49252984 0.74252984] [0.625 0.00747016 0.24252984] [0.25747016 0.125 0.99252984] [0.75747016 0.875 0.50747016] [0.74252984 0.375 0.49252984] [0.24252984 0.625 0.00747016] [0.99252984 0.25747016 0.125 ] [0.50747016 0.75747016 0.875 ] [0.49252984 0.74252984 0.375 ] [0.00747016 0.24252984 0.625 ] [0.125 0.49252984 0.75747016] [0.875 0.00747016 0.25747016] [0.375 0.99252984 0.24252984] [0.625 0.50747016 0.74252984] [0.25747016 0.625 0.49252984] [0.75747016 0.375 0.00747016] [0.74252984 0.875 0.99252984] [0.24252984 0.125 0.50747016] [0.99252984 0.75747016 0.625 ] [0.50747016 0.25747016 0.375 ] [0.49252984 0.24252984 0.875 ] [0.00747016 0.74252984 0.125 ] [0.625 0.99252984 0.75747016] [0.375 0.50747016 0.25747016] [0.875 0.49252984 0.24252984] [0.125 0.00747016 0.74252984] [0.75747016 0.125 0.49252984] [0.25747016 0.875 0.00747016] [0.24252984 0.375 0.99252984] [0.74252984 0.625 0.50747016] [0.49252984 0.25747016 0.625 ] [0.00747016 0.75747016 0.375 ] [0.99252984 0.74252984 0.875 ] [0.50747016 0.24252984 0.125 ] [0.625 0.49252984 0.25747016] [0.375 0.00747016 0.75747016] [0.875 0.99252984 0.74252984] [0.125 0.50747016 0.24252984] [0.75747016 0.625 0.99252984] [0.25747016 0.375 0.50747016] [0.24252984 0.875 0.49252984] [0.74252984 0.125 0.00747016] [0.49252984 0.75747016 0.125 ] [0.00747016 0.25747016 0.875 ] [0.99252984 0.24252984 0.375 ] [0.50747016 0.74252984 0.625 ]] cellpar = Cell([[11.598186384573669, 5.631883960880484e-33, -4.7080753743662335e-33], [4.6928263500485423e-32, 11.598186384573669, 1.9932660697962572e-19], [4.707666996360774e-33, 1.993266069796292e-19, 11.598186384573669]]) forces = [[ 2.47673485e-09 -1.27917266e-23 6.39586328e-24] [-2.47673485e-09 6.39586328e-24 1.11530541e-42] [-2.47673485e-09 -1.27917266e-23 7.85547204e-43] [ 2.47673485e-09 -1.91875898e-23 -1.33514422e-42] [ 1.00212966e-41 2.47673485e-09 4.25652026e-29] [ 6.39586328e-24 -2.47673485e-09 6.39582071e-24] [-1.00212966e-41 -2.47673485e-09 -4.25652026e-29] [-1.27917266e-23 2.47673485e-09 -6.39582071e-24] [ 1.00529880e-42 -1.27916840e-23 2.47673485e-09] [ 2.55834531e-23 6.39582071e-24 -2.47673485e-09] [ 6.39586328e-24 -4.25652026e-29 -2.47673485e-09] [ 1.00529880e-42 4.25652026e-29 2.47673485e-09] [-5.14003490e-23 2.47673485e-09 8.76704874e-23] [-1.19797908e-22 -2.47673485e-09 8.66935024e-24] [ 2.03471426e-23 -2.47673485e-09 5.95406469e-23] [-1.66468308e-22 2.47673485e-09 1.15424656e-22] [ 2.47673485e-09 4.73015840e-23 -4.50443037e-23] [-2.47673485e-09 -3.37977204e-23 1.25326998e-22] [-2.47673485e-09 8.95145890e-23 9.66696049e-23] [ 2.47673485e-09 2.40134237e-23 4.78888018e-23] [-2.78422461e-23 -2.31631007e-23 -2.47673485e-09] [ 3.13989301e-23 8.09141152e-23 2.47673485e-09] [ 5.90588234e-23 3.73264865e-23 2.47673485e-09] [ 1.55391195e-23 -2.92171246e-24 -2.47673485e-09] [ 2.47673485e-09 -1.27917266e-23 6.39586328e-24] [-2.47673485e-09 -1.09274132e-42 6.39586328e-24] [-2.47673485e-09 1.27917266e-23 6.39586328e-24] [ 2.47673485e-09 -1.27917266e-23 -1.22522482e-42] [ 6.39586328e-24 2.47673485e-09 6.39590584e-24] [-1.00212966e-41 -2.47673485e-09 -4.25652026e-29] [-1.91875898e-23 -2.47673485e-09 2.55834105e-23] [-6.39586328e-24 2.47673485e-09 -1.27916840e-23] [ 2.47673485e-09 3.02362543e-23 2.90746521e-23] [-2.47673485e-09 1.06609953e-22 -1.35821919e-22] [-2.47673485e-09 1.36242935e-23 5.21795691e-24] [ 2.47673485e-09 9.22535646e-23 6.48191114e-23] [ 1.09610747e-23 -6.02358879e-23 -2.47673485e-09] [-1.06942136e-22 7.36247868e-23 2.47673485e-09] [-7.00748918e-23 -8.90245143e-24 2.47673485e-09] [ 4.95870687e-25 -2.63532127e-23 -2.47673485e-09] [ 1.27917266e-23 -6.39582071e-24 2.47673485e-09] [ 3.83751797e-23 -6.39590584e-24 -2.47673485e-09] [-1.27917266e-23 -4.25652026e-29 -2.47673485e-09] [ 6.39586328e-24 -1.27916840e-23 2.47673485e-09] [ 7.89083386e-23 2.47673485e-09 -7.81930360e-23] [ 9.22806467e-23 -2.47673485e-09 -3.75175738e-23] [ 3.83839631e-23 -2.47673485e-09 -1.75832502e-23] [-5.22383812e-23 2.47673485e-09 1.06272543e-22] [ 1.75886240e-23 -7.91449412e-09 7.91449412e-09] [ 6.39586328e-23 7.91449412e-09 7.91449412e-09] [ 4.47710430e-23 -7.91449412e-09 -7.91449412e-09] [-1.69490377e-22 7.91449412e-09 -7.91449412e-09] [ 7.91449412e-09 1.27915905e-23 -7.91449412e-09] [ 7.91449412e-09 -6.39584968e-23 7.91449412e-09] [-7.91449412e-09 -1.83882429e-23 -7.91449412e-09] [-7.91449412e-09 8.95422219e-23 7.91449412e-09] [-7.91449412e-09 7.91449412e-09 -1.27915905e-23] [ 7.91449412e-09 7.91449412e-09 2.36647077e-22] [-7.91449412e-09 -7.91449412e-09 -1.24719470e-22] [ 7.91449412e-09 -7.91449412e-09 6.39584968e-23] [-1.21521402e-22 -7.91449412e-09 7.91449412e-09] [ 2.55834531e-23 7.91449412e-09 7.91449412e-09] [ 2.15860386e-23 -7.91449412e-09 -7.91449412e-09] [-1.27917266e-23 7.91449412e-09 -7.91449412e-09] [ 7.91449412e-09 2.55833171e-23 -7.91449412e-09] [ 7.91449412e-09 2.31851404e-23 7.91449412e-09] [-7.91449412e-09 2.87812487e-23 -7.91449412e-09] [-7.91449412e-09 3.19794524e-23 7.91449412e-09] [-7.91449412e-09 7.91449412e-09 -7.19533259e-23] [ 7.91449412e-09 7.91449412e-09 -1.15125403e-22] [-7.91449412e-09 -7.91449412e-09 -1.40709128e-22] [ 7.91449412e-09 -7.91449412e-09 6.39584968e-23] [-2.88109409e-41 -7.91449412e-09 7.91449412e-09] [ 2.31850044e-23 7.91449412e-09 7.91449412e-09] [-3.52358770e-41 -7.91449412e-09 -7.91449412e-09] [ 1.02333812e-22 7.91449412e-09 -7.91449412e-09] [ 7.91449412e-09 -9.59380852e-23 -7.91449412e-09] [ 7.91449412e-09 1.36018616e-28 7.91449412e-09] [-7.91449412e-09 -3.83753157e-23 -7.91449412e-09] [-7.91449412e-09 1.15125675e-22 7.91449412e-09] [-7.91449412e-09 7.91449412e-09 1.85480171e-22] [ 7.91449412e-09 7.91449412e-09 -1.27915905e-23] [-7.91449412e-09 -7.91449412e-09 1.51900393e-23] [ 7.91449412e-09 -7.91449412e-09 -3.83753157e-23] [-3.19793164e-23 -7.91449412e-09 7.91449412e-09] [-7.67503593e-23 7.91449412e-09 7.91449412e-09] [ 1.40708992e-22 -7.91449412e-09 -7.91449412e-09] [-1.35912095e-23 7.91449412e-09 -7.91449412e-09] [ 7.91449412e-09 1.88677831e-22 -7.91449412e-09] [ 7.91449412e-09 -1.08729540e-22 7.91449412e-09] [-7.91449412e-09 -1.02333948e-22 -7.91449412e-09] [-7.91449412e-09 -5.43647019e-23 7.91449412e-09] [-7.91449412e-09 7.91449412e-09 -4.47709069e-23] [ 7.91449412e-09 7.91449412e-09 1.27917402e-22] [-7.91449412e-09 -7.91449412e-09 5.11667702e-23] [ 7.91449412e-09 -7.91449412e-09 -7.99618928e-25] [-1.59896582e-23 -2.46800944e-07 2.46800944e-07] [ 1.15125539e-22 2.46800944e-07 2.46800944e-07] [-3.83751797e-23 -2.46800944e-07 -2.46800944e-07] [-5.11669062e-23 2.46800944e-07 -2.46800944e-07] [ 2.46800944e-07 3.83709381e-23 -2.46800944e-07] [ 2.46800944e-07 7.67546009e-23 2.46800944e-07] [-2.46800944e-07 -3.83794212e-23 -2.46800944e-07] [-2.46800944e-07 3.83794212e-23 2.46800944e-07] [-2.46800944e-07 2.46800944e-07 1.53504960e-22] [ 2.46800944e-07 2.46800944e-07 -6.39543913e-23] [-2.46800944e-07 -2.46800944e-07 -3.83756038e-22] [ 2.46800944e-07 -2.46800944e-07 -5.11711478e-23] [-3.83751797e-23 -2.46800944e-07 2.46800944e-07] [-2.55834531e-22 2.46800944e-07 2.46800944e-07] [-3.19793164e-24 -2.46800944e-07 -2.46800944e-07] [-5.11669062e-23 2.46800944e-07 -2.46800944e-07] [ 2.46800944e-07 -2.30255320e-22 -2.46800944e-07] [ 2.46800944e-07 -1.02329571e-22 2.46800944e-07] [-2.46800944e-07 1.02329571e-22 -2.46800944e-07] [-2.46800944e-07 -1.66288204e-22 2.46800944e-07] [-2.46800944e-07 2.46800944e-07 -1.27874850e-23] [ 2.46800944e-07 2.46800944e-07 -2.04663383e-22] [-2.46800944e-07 -2.46800944e-07 -1.15129781e-22] [ 2.46800944e-07 -2.46800944e-07 2.55792116e-23] [-2.81417984e-22 -2.46800944e-07 2.46800944e-07] [-1.43906924e-22 2.46800944e-07 2.46800944e-07] [ 1.53500719e-22 -2.46800944e-07 -2.46800944e-07] [-2.55834531e-23 2.46800944e-07 -2.46800944e-07] [ 2.46800944e-07 1.91833483e-23 -2.46800944e-07] [ 2.46800944e-07 1.15129781e-22 2.46800944e-07] [-2.46800944e-07 1.66288204e-22 -2.46800944e-07] [-2.46800944e-07 -5.11626647e-23 2.46800944e-07] [-2.46800944e-07 2.46800944e-07 -2.55792116e-23] [ 2.46800944e-07 2.46800944e-07 7.67546009e-23] [-2.46800944e-07 -2.46800944e-07 -6.39628743e-23] [ 2.46800944e-07 -2.46800944e-07 1.27874850e-23] [ 1.02333812e-22 -2.46800944e-07 2.46800944e-07] [-2.04667625e-22 2.46800944e-07 2.46800944e-07] [-1.91875898e-22 -2.46800944e-07 -2.46800944e-07] [ 1.27917266e-22 2.46800944e-07 -2.46800944e-07] [ 2.46800944e-07 1.02329571e-22 -2.46800944e-07] [ 2.46800944e-07 -1.40704751e-22 2.46800944e-07] [-2.46800944e-07 1.53496477e-22 -2.46800944e-07] [-2.46800944e-07 -1.43902682e-22 2.46800944e-07] [-2.46800944e-07 2.46800944e-07 -8.95378444e-23] [ 2.46800944e-07 2.46800944e-07 -3.83709381e-23] [-2.46800944e-07 -2.46800944e-07 1.66288204e-22] [ 2.46800944e-07 -2.46800944e-07 -1.53504960e-22]] stress = [ 6.37435636e-09 6.37435636e-09 6.37435636e-09 -2.07017304e-29 2.50212488e-31 3.49540809e-51] energy per atom = -11.973501494804477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0