element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 23:24:51 -706.357465 1.081776 BFGS: 1 23:24:52 -707.412374 0.818844 BFGS: 2 23:24:53 -706.047028 10.603255 BFGS: 3 23:24:54 -708.526659 1.437880 BFGS: 4 23:24:54 -708.661612 0.448573 BFGS: 5 23:24:55 -708.821340 0.415090 BFGS: 6 23:24:56 -709.001459 0.423523 BFGS: 7 23:24:57 -709.120398 0.657894 BFGS: 8 23:24:58 -707.492999 12.739135 BFGS: 9 23:24:59 -709.194170 0.773146 BFGS: 10 23:25:00 -709.223586 0.759191 BFGS: 11 23:25:01 -709.224706 1.915023 BFGS: 12 23:25:02 -709.270563 0.481322 BFGS: 13 23:25:04 -709.283134 0.327250 BFGS: 14 23:25:06 -709.300083 0.772151 BFGS: 15 23:25:08 -709.312797 0.497914 BFGS: 16 23:25:10 -709.351674 0.284731 BFGS: 17 23:25:11 -709.377944 0.298211 BFGS: 18 23:25:13 -709.402855 0.324411 BFGS: 19 23:25:16 -709.429212 0.401213 BFGS: 20 23:25:17 -709.456736 0.427287 BFGS: 21 23:25:20 -709.484599 0.414859 BFGS: 22 23:25:21 -709.511987 0.374685 BFGS: 23 23:25:22 -709.538276 0.317279 BFGS: 24 23:25:23 -709.563093 0.251616 BFGS: 25 23:25:23 -709.586311 0.225598 BFGS: 26 23:25:24 -709.607996 0.211010 BFGS: 27 23:25:24 -709.628338 0.197335 BFGS: 28 23:25:25 -709.647551 0.183218 BFGS: 29 23:25:27 -709.665729 0.169733 BFGS: 30 23:25:28 -709.683411 0.159349 BFGS: 31 23:25:29 -709.700694 0.149664 BFGS: 32 23:25:31 -709.718550 0.167438 BFGS: 33 23:25:32 -709.735285 0.193245 BFGS: 34 23:25:34 -709.752209 0.207913 BFGS: 35 23:25:35 -709.768267 0.209415 BFGS: 36 23:25:37 -709.783905 0.224769 BFGS: 37 23:25:39 -709.799469 0.226572 BFGS: 38 23:25:41 -709.814872 0.230635 BFGS: 39 23:25:43 -709.830140 0.226751 BFGS: 40 23:25:45 -709.845235 0.222054 BFGS: 41 23:25:46 -709.860153 0.211791 BFGS: 42 23:25:48 -709.874866 0.199843 BFGS: 43 23:25:50 -709.889358 0.183639 BFGS: 44 23:25:51 -709.903594 0.165709 BFGS: 45 23:25:52 -709.917544 0.144691 BFGS: 46 23:25:53 -709.931151 0.122828 BFGS: 47 23:25:54 -709.944349 0.100372 BFGS: 48 23:25:56 -709.957039 0.083993 BFGS: 49 23:25:57 -709.969095 0.081780 BFGS: 50 23:25:58 -709.980340 0.083783 BFGS: 51 23:25:59 -709.990534 0.113358 BFGS: 52 23:26:01 -709.998964 0.160727 BFGS: 53 23:26:02 -710.001195 0.244851 BFGS: 54 23:26:03 -710.004915 0.230318 BFGS: 55 23:26:03 -709.656333 3.837784 BFGS: 56 23:26:03 -710.012294 0.244529 BFGS: 57 23:26:04 -710.018592 0.105968 BFGS: 58 23:26:04 -710.031797 0.060153 BFGS: 59 23:26:05 -710.036981 0.165002 BFGS: 60 23:26:07 -710.043174 0.159420 BFGS: 61 23:26:08 -710.050233 0.143805 BFGS: 62 23:26:09 -710.057171 0.105472 BFGS: 63 23:26:11 -710.064690 0.051360 BFGS: 64 23:26:12 -710.070771 0.045204 BFGS: 65 23:26:13 -710.075550 0.062572 BFGS: 66 23:26:13 -710.077803 0.148291 BFGS: 67 23:26:15 -710.082072 0.056616 BFGS: 68 23:26:17 -710.081590 0.049336 BFGS: 69 23:26:19 -710.081152 0.046293 BFGS: 70 23:26:21 -710.081989 0.043372 BFGS: 71 23:26:23 -710.085050 0.038405 BFGS: 72 23:26:24 -710.088197 0.037172 BFGS: 73 23:26:26 -710.094810 0.049519 BFGS: 74 23:26:28 -710.110981 0.120761 BFGS: 75 23:26:29 -710.131677 0.082324 BFGS: 76 23:26:30 -710.146145 0.130391 BFGS: 77 23:26:31 -710.155467 0.044142 BFGS: 78 23:26:32 -710.165898 0.054367 BFGS: 79 23:26:34 -710.169016 0.034953 BFGS: 80 23:26:36 -710.170153 0.033305 BFGS: 81 23:26:37 -710.170166 0.042374 BFGS: 82 23:26:38 -710.169616 0.092301 BFGS: 83 23:26:39 -710.169585 0.100177 BFGS: 84 23:26:40 -710.170095 0.051875 BFGS: 85 23:26:42 -710.171117 0.035287 BFGS: 86 23:26:43 -710.172342 0.045704 BFGS: 87 23:26:44 -710.173556 0.057516 BFGS: 88 23:26:45 -710.174421 0.040179 BFGS: 89 23:26:46 -710.174861 0.036071 BFGS: 90 23:26:47 -710.175121 0.034615 BFGS: 91 23:26:49 -710.175489 0.051133 BFGS: 92 23:26:50 -710.176273 0.060337 BFGS: 93 23:26:52 -710.177874 0.047384 BFGS: 94 23:26:53 -710.180669 0.041376 BFGS: 95 23:26:56 -710.185074 0.040379 BFGS: 96 23:26:57 -710.186716 0.058107 BFGS: 97 23:26:58 -710.189609 0.074679 BFGS: 98 23:27:00 -710.192238 0.079932 BFGS: 99 23:27:00 -710.194553 0.075697 BFGS: 100 23:27:01 -710.196578 0.064596 BFGS: 101 23:27:01 -710.198363 0.051454 BFGS: 102 23:27:01 -710.199978 0.044549 BFGS: 103 23:27:02 -710.201598 0.040680 BFGS: 104 23:27:02 -710.202952 0.044711 BFGS: 105 23:27:03 -710.201990 0.052305 BFGS: 106 23:27:03 -710.202108 0.022794 BFGS: 107 23:27:04 -710.203320 0.013686 BFGS: 108 23:27:05 -710.202760 0.006918 BFGS: 109 23:27:06 -710.202533 0.004524 BFGS: 110 23:27:08 -710.202614 0.002724 BFGS: 111 23:27:10 -710.202680 0.001063 BFGS: 112 23:27:13 -710.202733 0.000574 BFGS: 113 23:27:14 -710.202755 0.000363 BFGS: 114 23:27:15 -710.202769 0.000197 BFGS: 115 23:27:15 -710.202776 0.000142 BFGS: 116 23:27:16 -710.202779 0.000130 BFGS: 117 23:27:16 -710.202780 0.000126 BFGS: 118 23:27:18 -710.202781 0.000123 BFGS: 119 23:27:19 -710.202782 0.000121 BFGS: 120 23:27:20 -710.202784 0.000118 BFGS: 121 23:27:21 -710.202786 0.000116 BFGS: 122 23:27:22 -710.202787 0.000112 BFGS: 123 23:27:23 -710.202789 0.000105 BFGS: 124 23:27:24 -710.202789 0.000150 BFGS: 125 23:27:25 -710.202785 0.000189 BFGS: 126 23:27:27 -710.202777 0.000172 BFGS: 127 23:27:28 -710.202768 0.000106 BFGS: 128 23:27:29 -710.202764 0.000068 BFGS: 129 23:27:29 -710.202762 0.000040 BFGS: 130 23:27:30 -710.202760 0.000021 BFGS: 131 23:27:31 -710.202760 0.000007 BFGS: 132 23:27:33 -710.202760 0.000003 BFGS: 133 23:27:34 -710.202760 0.000002 BFGS: 134 23:27:36 -710.202760 0.000001 BFGS: 135 23:27:36 -710.202760 0.000000 BFGS: 136 23:27:38 -710.202760 0.000001 BFGS: 137 23:27:39 -710.202760 0.000001 BFGS: 138 23:27:40 -710.202611 0.002583 BFGS: 139 23:27:41 -710.202760 0.000003 BFGS: 140 23:27:42 -710.202760 0.000003 BFGS: 141 23:27:44 -710.202760 0.000003 BFGS: 142 23:27:46 -710.202760 0.000001 BFGS: 143 23:27:48 -710.202760 0.000001 BFGS: 144 23:27:50 -710.202760 0.000001 BFGS: 145 23:27:52 -710.202761 0.000015 BFGS: 146 23:27:54 -710.202760 0.000002 BFGS: 147 23:27:56 -710.202760 0.000002 BFGS: 148 23:27:57 -710.202760 0.000001 BFGS: 149 23:27:59 -710.202760 0.000002 BFGS: 150 23:28:02 -710.202760 0.000001 BFGS: 151 23:28:03 -710.202760 0.000001 BFGS: 152 23:28:04 -710.202760 0.000001 BFGS: 153 23:28:06 -710.202760 0.000001 BFGS: 154 23:28:08 -710.202760 0.000001 BFGS: 155 23:28:09 -710.202760 0.000002 BFGS: 156 23:28:11 -710.202760 0.000002 BFGS: 157 23:28:13 -710.202760 0.000001 BFGS: 158 23:28:15 -710.202760 0.000000 BFGS: 159 23:28:16 -710.202760 0.000002 BFGS: 160 23:28:17 -710.202760 0.000001 BFGS: 161 23:28:20 -710.202760 0.000003 BFGS: 162 23:28:21 -710.202760 0.000002 BFGS: 163 23:28:23 -710.202760 0.000003 BFGS: 164 23:28:24 -710.202760 0.000002 BFGS: 165 23:28:25 -710.202760 0.000000 BFGS: 166 23:28:25 -710.202760 0.000002 BFGS: 167 23:28:27 -710.202760 0.000003 BFGS: 168 23:28:29 -710.202760 0.000003 BFGS: 169 23:28:30 -710.202760 0.000002 BFGS: 170 23:28:32 -710.202760 0.000001 BFGS: 171 23:28:32 -710.202760 0.000002 BFGS: 172 23:28:33 -710.202760 0.000000 BFGS: 173 23:28:35 -710.202760 0.000002 BFGS: 174 23:28:36 -710.202760 0.000000 BFGS: 175 23:28:38 -710.202760 0.000001 BFGS: 176 23:28:39 -710.202760 0.000001 BFGS: 177 23:28:40 -710.202760 0.000002 BFGS: 178 23:28:41 -710.202760 0.000001 BFGS: 179 23:28:41 -710.202760 0.000001 BFGS: 180 23:28:42 -710.202760 0.000001 BFGS: 181 23:28:43 -710.202760 0.000001 BFGS: 182 23:28:43 -710.202760 0.000002 BFGS: 183 23:28:44 -710.202760 0.000001 BFGS: 184 23:28:45 -710.202760 0.000001 BFGS: 185 23:28:46 -710.202760 0.000001 BFGS: 186 23:28:47 -710.202760 0.000001 BFGS: 187 23:28:49 -710.202760 0.000001 BFGS: 188 23:28:51 -710.202760 0.000001 BFGS: 189 23:28:51 -710.202760 0.000002 BFGS: 190 23:28:53 -710.202760 0.000001 BFGS: 191 23:28:54 -710.202760 0.000001 BFGS: 192 23:28:54 -710.202760 0.000000 BFGS: 193 23:28:55 -710.202760 0.000000 BFGS: 194 23:28:56 -710.202760 0.000001 BFGS: 195 23:28:57 -710.202760 0.000001 BFGS: 196 23:28:58 -710.202760 0.000000 BFGS: 197 23:28:59 -710.202760 0.000001 BFGS: 198 23:29:00 -710.202760 0.000001 BFGS: 199 23:29:00 -710.202760 0.000001 BFGS: 200 23:29:00 -710.202760 0.000001 BFGS: 201 23:29:00 -710.202760 0.000001 BFGS: 202 23:29:01 -710.202760 0.000001 BFGS: 203 23:29:01 -710.202760 0.000001 BFGS: 204 23:29:01 -710.202760 0.000001 BFGS: 205 23:29:01 -710.202760 0.000001 BFGS: 206 23:29:01 -710.202760 0.000001 BFGS: 207 23:29:01 -710.202760 0.000001 BFGS: 208 23:29:01 -710.202760 0.000001 BFGS: 209 23:29:01 -710.202760 0.000001 BFGS: 210 23:29:02 -710.202760 0.000001 BFGS: 211 23:29:03 -710.202760 0.000001 BFGS: 212 23:29:03 -710.202760 0.000001 BFGS: 213 23:29:05 -710.202760 0.000001 BFGS: 214 23:29:06 -710.202760 0.000001 BFGS: 215 23:29:07 -710.202760 0.000001 BFGS: 216 23:29:08 -710.202760 0.000001 BFGS: 217 23:29:08 -710.202760 0.000001 BFGS: 218 23:29:09 -710.202760 0.000001 BFGS: 219 23:29:09 -710.202760 0.000001 BFGS: 220 23:29:10 -710.202760 0.000001 BFGS: 221 23:29:11 -710.202760 0.000001 BFGS: 222 23:29:11 -710.202760 0.000001 BFGS: 223 23:29:12 -710.202760 0.000001 BFGS: 224 23:29:13 -710.202760 0.000001 BFGS: 225 23:29:15 -710.202760 0.000001 BFGS: 226 23:29:17 -710.202760 0.000001 BFGS: 227 23:29:19 -710.202760 0.000001 BFGS: 228 23:29:22 -710.202760 0.000001 BFGS: 229 23:29:23 -710.202760 0.000001 BFGS: 230 23:29:24 -710.202760 0.000001 BFGS: 231 23:29:25 -710.202760 0.000001 BFGS: 232 23:29:26 -710.202760 0.000001 BFGS: 233 23:29:28 -710.202760 0.000001 BFGS: 234 23:29:30 -710.202760 0.000001 BFGS: 235 23:29:31 -710.202760 0.000001 BFGS: 236 23:29:33 -710.202760 0.000001 BFGS: 237 23:29:35 -710.202760 0.000001 BFGS: 238 23:29:37 -710.202760 0.000001 BFGS: 239 23:29:38 -710.202760 0.000001 BFGS: 240 23:29:41 -710.202760 0.000001 BFGS: 241 23:29:43 -710.202760 0.000001 BFGS: 242 23:29:44 -710.202760 0.000001 BFGS: 243 23:29:45 -710.202760 0.000001 BFGS: 244 23:29:46 -710.202760 0.000001 BFGS: 245 23:29:48 -710.202760 0.000001 BFGS: 246 23:29:50 -710.202760 0.000001 BFGS: 247 23:29:52 -710.202760 0.000001 BFGS: 248 23:29:54 -710.202760 0.000001 BFGS: 249 23:29:54 -710.202760 0.000001 BFGS: 250 23:29:55 -710.202760 0.000001 BFGS: 251 23:29:56 -710.202760 0.000001 BFGS: 252 23:29:57 -710.202760 0.000001 BFGS: 253 23:29:58 -710.202760 0.000001 BFGS: 254 23:30:00 -710.202760 0.000001 BFGS: 255 23:30:00 -710.202760 0.000001 BFGS: 256 23:30:01 -710.202760 0.000001 BFGS: 257 23:30:02 -710.202760 0.000001 BFGS: 258 23:30:02 -710.202760 0.000001 BFGS: 259 23:30:03 -710.202760 0.000001 BFGS: 260 23:30:04 -710.202760 0.000001 BFGS: 261 23:30:06 -710.202760 0.000000 BFGS: 262 23:30:08 -710.202760 0.000001 BFGS: 263 23:30:09 -710.202760 0.000001 BFGS: 264 23:30:09 -710.202760 0.000001 BFGS: 265 23:30:10 -710.202760 0.000001 BFGS: 266 23:30:11 -710.202760 0.000001 BFGS: 267 23:30:11 -710.202760 0.000001 BFGS: 268 23:30:12 -710.202760 0.000001 BFGS: 269 23:30:14 -710.202760 0.000000 BFGS: 270 23:30:16 -710.202760 0.000001 BFGS: 271 23:30:17 -710.202760 0.000001 BFGS: 272 23:30:18 -710.202760 0.000001 BFGS: 273 23:30:19 -710.202760 0.000001 BFGS: 274 23:30:20 -710.202760 0.000001 BFGS: 275 23:30:22 -710.202760 0.000001 BFGS: 276 23:30:23 -710.202760 0.000001 BFGS: 277 23:30:25 -710.202760 0.000000 BFGS: 278 23:30:27 -710.202760 0.000000 BFGS: 279 23:30:28 -710.202760 0.000001 BFGS: 280 23:30:29 -710.202760 0.000001 BFGS: 281 23:30:31 -710.202760 0.000001 BFGS: 282 23:30:32 -710.202760 0.000001 BFGS: 283 23:30:34 -710.202760 0.000000 BFGS: 284 23:30:36 -710.202760 0.000000 BFGS: 285 23:30:38 -710.202760 0.000000 BFGS: 286 23:30:40 -710.202760 0.000001 BFGS: 287 23:30:42 -710.202760 0.000001 BFGS: 288 23:30:45 -710.202760 0.000001 BFGS: 289 23:30:48 -710.202760 0.000000 BFGS: 290 23:30:49 -710.202760 0.000000 BFGS: 291 23:30:50 -710.202760 0.000000 BFGS: 292 23:30:52 -710.202760 0.000000 BFGS: 293 23:30:53 -710.202760 0.000000 BFGS: 294 23:30:55 -710.202760 0.000001 BFGS: 295 23:30:56 -710.202760 0.000000 BFGS: 296 23:30:57 -710.202760 0.000000 BFGS: 297 23:30:58 -710.202760 0.000001 BFGS: 298 23:30:58 -710.202760 0.000000 BFGS: 299 23:30:59 -710.202760 0.000001 BFGS: 300 23:31:00 -710.202760 0.000001 BFGS: 301 23:31:01 -710.202760 0.000001 BFGS: 302 23:31:02 -710.202760 0.000000 BFGS: 303 23:31:03 -710.202760 0.000001 BFGS: 304 23:31:04 -710.202760 0.000000 BFGS: 305 23:31:05 -710.202760 0.000000 BFGS: 306 23:31:08 -710.202760 0.000001 BFGS: 307 23:31:09 -710.202760 0.000001 BFGS: 308 23:31:09 -710.202760 0.000002 BFGS: 309 23:31:11 -710.202760 0.000001 BFGS: 310 23:31:13 -710.202760 0.000001 BFGS: 311 23:31:15 -710.202760 0.000001 BFGS: 312 23:31:16 -710.202760 0.000001 BFGS: 313 23:31:18 -710.202760 0.000001 BFGS: 314 23:31:19 -710.202760 0.000001 BFGS: 315 23:31:21 -710.202760 0.000001 BFGS: 316 23:31:23 -710.202760 0.000001 BFGS: 317 23:31:24 -710.202760 0.000001 BFGS: 318 23:31:26 -710.202760 0.000000 BFGS: 319 23:31:28 -710.202760 0.000001 BFGS: 320 23:31:29 -710.202760 0.000001 BFGS: 321 23:31:30 -710.202760 0.000001 BFGS: 322 23:31:32 -710.202760 0.000001 BFGS: 323 23:31:33 -710.202760 0.000001 BFGS: 324 23:31:33 -710.202760 0.000001 BFGS: 325 23:31:34 -710.202760 0.000001 BFGS: 326 23:31:35 -710.202760 0.000000 BFGS: 327 23:31:36 -710.202760 0.000001 BFGS: 328 23:31:38 -710.202760 0.000000 BFGS: 329 23:31:40 -710.202760 0.000001 BFGS: 330 23:31:42 -710.202760 0.000000 BFGS: 331 23:31:43 -710.202760 0.000001 BFGS: 332 23:31:44 -710.202760 0.000001 BFGS: 333 23:31:46 -710.202760 0.000001 BFGS: 334 23:31:47 -710.202760 0.000001 BFGS: 335 23:31:48 -710.202760 0.000001 BFGS: 336 23:31:49 -710.202760 0.000001 BFGS: 337 23:31:49 -710.202760 0.000001 BFGS: 338 23:31:49 -710.202760 0.000001 BFGS: 339 23:31:49 -710.202760 0.000001 BFGS: 340 23:31:50 -710.202760 0.000001 BFGS: 341 23:31:50 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9946 02:14:53 -710.202760 0.000000 BFGS: 9947 02:14:53 -710.202760 0.000001 BFGS: 9948 02:14:53 -710.202760 0.000000 BFGS: 9949 02:14:53 -710.202760 0.000000 BFGS: 9950 02:14:53 -710.202760 0.000002 BFGS: 9951 02:14:53 -710.202760 0.000000 BFGS: 9952 02:14:53 -710.202760 0.000001 BFGS: 9953 02:14:53 -710.202760 0.000000 BFGS: 9954 02:14:53 -710.202760 0.000000 BFGS: 9955 02:14:53 -710.202760 0.000000 BFGS: 9956 02:14:53 -710.202760 0.000000 BFGS: 9957 02:14:53 -710.202760 0.000000 BFGS: 9958 02:14:54 -710.202760 0.000000 BFGS: 9959 02:14:54 -710.202760 0.000000 BFGS: 9960 02:14:54 -710.202760 0.000000 BFGS: 9961 02:14:54 -710.202760 0.000000 BFGS: 9962 02:14:54 -710.202760 0.000000 BFGS: 9963 02:14:54 -710.202760 0.000000 BFGS: 9964 02:14:54 -710.202760 0.000000 BFGS: 9965 02:14:54 -710.202760 0.000001 BFGS: 9966 02:14:54 -710.202760 0.000000 BFGS: 9967 02:14:54 -710.202760 0.000000 BFGS: 9968 02:14:54 -710.202760 0.000000 BFGS: 9969 02:14:54 -710.202760 0.000001 BFGS: 9970 02:14:54 -710.202760 0.000002 BFGS: 9971 02:14:54 -710.202760 0.000000 BFGS: 9972 02:14:54 -710.202760 0.000000 BFGS: 9973 02:14:54 -710.202760 0.000000 BFGS: 9974 02:14:54 -710.202760 0.000000 BFGS: 9975 02:14:55 -710.202760 0.000000 BFGS: 9976 02:14:55 -710.202760 0.000000 BFGS: 9977 02:14:55 -710.202760 0.000000 BFGS: 9978 02:14:55 -710.202760 0.000000 BFGS: 9979 02:14:55 -710.202760 0.000000 BFGS: 9980 02:14:55 -710.202760 0.000002 BFGS: 9981 02:14:55 -710.202760 0.000000 BFGS: 9982 02:14:56 -710.202760 0.000000 BFGS: 9983 02:14:56 -710.202760 0.000000 BFGS: 9984 02:14:56 -710.202760 0.000000 BFGS: 9985 02:14:56 -710.202760 0.000000 BFGS: 9986 02:14:56 -710.202760 0.000003 BFGS: 9987 02:14:56 -710.202760 0.000001 BFGS: 9988 02:14:56 -710.202760 0.000000 BFGS: 9989 02:14:56 -710.202760 0.000000 BFGS: 9990 02:14:57 -710.202760 0.000000 BFGS: 9991 02:14:57 -710.202760 0.000000 BFGS: 9992 02:14:57 -710.202760 0.000000 BFGS: 9993 02:14:57 -710.202760 0.000002 BFGS: 9994 02:14:57 -710.202760 0.000000 BFGS: 9995 02:14:57 -710.202760 0.000000 BFGS: 9996 02:14:57 -710.202760 0.000000 BFGS: 9997 02:14:57 -710.202760 0.000000 BFGS: 9998 02:14:57 -710.202760 0.000001 BFGS: 9999 02:14:57 -710.202760 0.000000 BFGS: 10000 02:14:57 -710.202760 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.578576864231034e-06 eV/Angstrom Maximum stress component: 2.13719224061179e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.24817559e-35 2.63383397e-01 2.50000000e-01] 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[6.70235312e-01 3.81531131e-01 5.01063635e-01] [3.29764688e-01 6.18468869e-01 1.06363530e-03] [3.29764688e-01 3.81531131e-01 9.98936365e-01] [6.70235312e-01 6.18468869e-01 4.98936365e-01] [3.08858712e-36 8.61844252e-01 2.50000000e-01] [0.00000000e+00 1.38155748e-01 7.50000000e-01] [5.00000000e-01 3.61844252e-01 2.50000000e-01] [5.00000000e-01 6.38155748e-01 7.50000000e-01] [1.11850368e-36 9.21072453e-01 4.58208845e-01] [1.05008496e-36 7.89275473e-02 9.58208845e-01] [3.77699973e-37 9.21072453e-01 4.17911547e-02] [6.53916905e-37 7.89275473e-02 5.41791155e-01] [5.00000000e-01 4.21072453e-01 4.58208845e-01] [5.00000000e-01 5.78927547e-01 9.58208845e-01] [5.00000000e-01 4.21072453e-01 4.17911547e-02] [5.00000000e-01 5.78927547e-01 5.41791155e-01] [7.95809408e-01 2.38542138e-01 2.50000000e-01] [2.04190592e-01 7.61457862e-01 7.50000000e-01] [2.04190592e-01 2.38542138e-01 2.50000000e-01] [7.95809408e-01 7.61457862e-01 7.50000000e-01] [2.95809408e-01 7.38542138e-01 2.50000000e-01] [7.04190592e-01 2.61457862e-01 7.50000000e-01] [7.04190592e-01 7.38542138e-01 2.50000000e-01] [2.95809408e-01 2.61457862e-01 7.50000000e-01] [7.04233446e-01 1.76455397e-01 4.49793034e-01] [2.95766554e-01 8.23544603e-01 9.49793034e-01] [2.95766554e-01 1.76455397e-01 5.02069656e-02] [7.04233446e-01 8.23544603e-01 5.50206966e-01] [2.04233446e-01 6.76455397e-01 4.49793034e-01] [7.95766554e-01 3.23544603e-01 9.49793034e-01] [7.95766554e-01 6.76455397e-01 5.02069656e-02] [2.04233446e-01 3.23544603e-01 5.50206966e-01] [2.95766554e-01 8.23544603e-01 5.50206966e-01] [7.04233446e-01 1.76455397e-01 5.02069656e-02] [7.04233446e-01 8.23544603e-01 9.49793034e-01] [2.95766554e-01 1.76455397e-01 4.49793034e-01] [7.95766554e-01 3.23544603e-01 5.50206966e-01] [2.04233446e-01 6.76455397e-01 5.02069656e-02] [2.04233446e-01 3.23544603e-01 9.49793034e-01] [7.95766554e-01 6.76455397e-01 4.49793034e-01]] cellpar = Cell([[7.411459238688143, -9.914021421314138e-37, 0.0], [-2.307500770830384e-36, 18.653927203642393, 0.0], [0.0, 0.0, 14.007629828953883]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.85268653e-44 4.73133487e-07 1.15868398e-23] [ 5.85268653e-44 -4.73133487e-07 -1.15868398e-23] [-2.92330522e-30 4.73133487e-07 1.15868398e-23] [ 5.84661044e-30 -4.73133487e-07 -1.15868398e-23] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.96474969e-62 4.82192717e-25 0.00000000e+00] [-1.19294994e-61 9.64385433e-25 0.00000000e+00] [ 5.96474969e-62 -4.82192717e-25 0.00000000e+00] [ 5.96474969e-62 -4.82192717e-25 0.00000000e+00] [ 2.38589988e-61 -1.92877087e-24 0.00000000e+00] [ 5.96474969e-62 -4.82192717e-25 0.00000000e+00] [-1.19294994e-61 9.64385433e-25 0.00000000e+00] [-2.92330522e-30 6.42324549e-07 1.17591053e-07] [ 4.38495783e-30 -6.42324549e-07 1.17591053e-07] [ 2.92330522e-30 6.42324549e-07 -1.17591053e-07] [ 5.11578414e-30 -6.42324549e-07 -1.17591053e-07] [-5.84661044e-30 6.42324549e-07 1.17591053e-07] [ 2.92330522e-30 -6.42324549e-07 1.17591053e-07] [-7.94558903e-44 6.42324549e-07 -1.17591053e-07] [ 5.84661044e-30 -6.42324549e-07 -1.17591053e-07] [-9.13532882e-32 -7.51481864e-07 -2.16479336e-07] [-9.29587085e-44 7.51481864e-07 -2.16479336e-07] [ 3.65413153e-31 -7.51481864e-07 2.16479336e-07] [-5.48119729e-31 7.51481864e-07 2.16479336e-07] [ 9.29587085e-44 -7.51481864e-07 -2.16479336e-07] [-9.29587085e-44 7.51481864e-07 -2.16479336e-07] [-3.65413153e-31 -7.51481864e-07 2.16479336e-07] [ 4.56766441e-31 7.51481864e-07 2.16479336e-07] [ 2.11148183e-07 -5.08666509e-07 2.31736796e-23] [-2.11148183e-07 5.08666509e-07 -2.31736796e-23] [-2.11148183e-07 -5.08666509e-07 1.15868398e-23] [ 2.11148183e-07 5.08666509e-07 -1.15868398e-23] [ 2.11148183e-07 -5.08666509e-07 1.15868398e-23] [-2.11148183e-07 5.08666509e-07 -1.15868398e-23] [-2.11148183e-07 -5.08666509e-07 1.15868398e-23] [ 2.11148183e-07 5.08666509e-07 -1.15868398e-23] [ 3.94689317e-08 2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 -2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 -2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 -2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 -2.90367854e-07 1.62456350e-07] [-3.94689317e-08 -2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 -2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 -2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 2.90367854e-07 1.62456350e-07] [ 3.94689317e-08 -2.90367854e-07 -1.62456350e-07] [-3.94689317e-08 2.90367854e-07 -1.62456350e-07] [-2.96955934e-07 1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 -1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 1.01887195e-06 1.09661633e-07] [-2.96955934e-07 -1.01887195e-06 1.09661633e-07] [-2.96955934e-07 1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 -1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 1.01887195e-06 1.09661633e-07] [-2.96955934e-07 -1.01887195e-06 1.09661633e-07] [ 2.96955934e-07 -1.01887195e-06 1.09661633e-07] [-2.96955934e-07 1.01887195e-06 1.09661633e-07] [-2.96955934e-07 -1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 -1.01887195e-06 1.09661633e-07] [-2.96955934e-07 1.01887195e-06 1.09661633e-07] [-2.96955934e-07 -1.01887195e-06 -1.09661633e-07] [ 2.96955934e-07 1.01887195e-06 -1.09661633e-07] [ 1.46165261e-30 2.37155562e-06 -2.31736796e-23] [-1.46165261e-30 -2.37155562e-06 2.31736796e-23] [-2.93362698e-43 2.37155562e-06 2.31736796e-23] [ 2.93362698e-43 -2.37155562e-06 -2.31736796e-23] [-2.07631350e-43 1.67850002e-06 -8.20763009e-08] [ 2.07631350e-43 -1.67850002e-06 -8.20763009e-08] [-2.07631350e-43 1.67850002e-06 8.20763009e-08] [ 2.07631350e-43 -1.67850002e-06 8.20763009e-08] [-2.07631350e-43 1.67850002e-06 -8.20763009e-08] [ 2.07631350e-43 -1.67850002e-06 -8.20763009e-08] [-2.07631350e-43 1.67850002e-06 8.20763009e-08] [ 2.07631350e-43 -1.67850002e-06 8.20763009e-08] [-4.44130406e-07 -8.31678725e-08 4.63473593e-23] [ 4.44130406e-07 8.31678725e-08 -4.63473593e-23] [ 4.44130406e-07 -8.31678725e-08 6.95210389e-23] [-4.44130406e-07 8.31678725e-08 -6.95210389e-23] [-4.44130406e-07 -8.31678725e-08 -6.95210389e-23] [ 4.44130406e-07 8.31678725e-08 6.95210389e-23] [ 4.44130406e-07 -8.31678725e-08 -2.31736796e-23] [-4.44130406e-07 8.31678725e-08 2.31736796e-23] [ 1.07446363e-07 -2.57857686e-06 1.06636760e-09] [-1.07446363e-07 2.57857686e-06 1.06636760e-09] [-1.07446363e-07 -2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 -2.57857686e-06 1.06636760e-09] [-1.07446363e-07 2.57857686e-06 1.06636760e-09] [-1.07446363e-07 -2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 2.57857686e-06 -1.06636760e-09] [-1.07446363e-07 2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 -2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 2.57857686e-06 1.06636760e-09] [-1.07446363e-07 -2.57857686e-06 1.06636760e-09] [-1.07446363e-07 2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 -2.57857686e-06 -1.06636760e-09] [ 1.07446363e-07 2.57857686e-06 1.06636760e-09] [-1.07446363e-07 -2.57857686e-06 1.06636760e-09]] stress = [-2.13719224e-08 -1.85115947e-08 -1.86157363e-08 0.00000000e+00 0.00000000e+00 7.30359027e-31] energy per atom = -6.479938375860797 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0