element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] 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'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 23:24:49 -472.552541 0.907336 BFGS: 1 23:24:50 -473.048763 0.978178 BFGS: 2 23:24:50 -470.382857 14.166339 BFGS: 3 23:24:52 -473.805039 1.056003 BFGS: 4 23:24:53 -474.018796 0.802396 BFGS: 5 23:24:54 -474.339098 1.075129 BFGS: 6 23:24:55 -472.503919 16.349952 BFGS: 7 23:24:56 -474.441572 1.281351 BFGS: 8 23:24:57 -474.509069 1.356956 BFGS: 9 23:24:58 -474.577152 3.209675 BFGS: 10 23:24:59 -474.701198 0.603507 BFGS: 11 23:25:01 -474.731407 0.394003 BFGS: 12 23:25:01 -474.764973 0.965886 BFGS: 13 23:25:02 -474.793961 0.449395 BFGS: 14 23:25:03 -474.819493 0.329437 BFGS: 15 23:25:03 -474.852635 0.361389 BFGS: 16 23:25:04 -474.888697 0.372051 BFGS: 17 23:25:06 -474.921550 0.309729 BFGS: 18 23:25:07 -474.954807 0.304540 BFGS: 19 23:25:08 -474.988710 0.275715 BFGS: 20 23:25:10 -475.023049 0.266032 BFGS: 21 23:25:10 -475.057505 0.252914 BFGS: 22 23:25:11 -475.091836 0.291703 BFGS: 23 23:25:12 -475.125867 0.319989 BFGS: 24 23:25:13 -475.159581 0.335660 BFGS: 25 23:25:14 -475.193182 0.357801 BFGS: 26 23:25:15 -475.225955 0.356603 BFGS: 27 23:25:16 -475.257537 0.367981 BFGS: 28 23:25:17 -475.288203 0.363198 BFGS: 29 23:25:19 -475.317729 0.360625 BFGS: 30 23:25:20 -475.346167 0.349677 BFGS: 31 23:25:21 -475.373479 0.340017 BFGS: 32 23:25:23 -475.399777 0.332962 BFGS: 33 23:25:25 -475.425201 0.328672 BFGS: 34 23:25:26 -475.449978 0.361455 BFGS: 35 23:25:26 -475.474812 0.427841 BFGS: 36 23:25:27 -475.499798 0.578178 BFGS: 37 23:25:28 -475.525587 0.615605 BFGS: 38 23:25:28 -475.545114 0.384788 BFGS: 39 23:25:29 -475.558337 0.998089 BFGS: 40 23:25:30 -475.583298 0.540124 BFGS: 41 23:25:31 -475.614365 0.381900 BFGS: 42 23:25:32 -475.635323 0.492546 BFGS: 43 23:25:34 -475.655616 0.392582 BFGS: 44 23:25:35 -475.675695 0.184523 BFGS: 45 23:25:36 -475.690381 0.155534 BFGS: 46 23:25:38 -475.697086 0.131192 BFGS: 47 23:25:39 -475.705333 0.137779 BFGS: 48 23:25:41 -475.709110 0.074893 BFGS: 49 23:25:43 -475.715365 0.089245 BFGS: 50 23:25:44 -475.716444 0.079950 BFGS: 51 23:25:45 -475.718993 0.061411 BFGS: 52 23:25:47 -475.721188 0.064749 BFGS: 53 23:25:47 -475.724710 0.065912 BFGS: 54 23:25:49 -475.727215 0.061016 BFGS: 55 23:25:50 -475.730087 0.053241 BFGS: 56 23:25:51 -475.733924 0.051061 BFGS: 57 23:25:52 -475.739577 0.075090 BFGS: 58 23:25:53 -475.745560 0.088537 BFGS: 59 23:25:54 -475.750330 0.057978 BFGS: 60 23:25:55 -475.754097 0.061678 BFGS: 61 23:25:56 -475.754861 0.051486 BFGS: 62 23:25:57 -475.755083 0.052318 BFGS: 63 23:25:58 -475.755208 0.065178 BFGS: 64 23:25:59 -475.755315 0.070184 BFGS: 65 23:25:59 -475.756270 0.087611 BFGS: 66 23:26:00 -475.757686 0.052242 BFGS: 67 23:26:02 -475.758864 0.046546 BFGS: 68 23:26:03 -475.759394 0.042884 BFGS: 69 23:26:04 -475.760614 0.142202 BFGS: 70 23:26:05 -475.766723 3.204677 BFGS: 71 23:26:07 -475.760775 0.520253 BFGS: 72 23:26:08 -475.763378 0.361424 BFGS: 73 23:26:09 -475.765708 0.175414 BFGS: 74 23:26:11 -475.782086 0.684971 BFGS: 75 23:26:12 -472.842816 38.315637 BFGS: 76 23:26:14 -475.784651 0.708739 BFGS: 77 23:26:15 -475.787109 0.674403 BFGS: 78 23:26:16 -475.792815 0.829729 BFGS: 79 23:26:18 -475.757189 3.268181 BFGS: 80 23:26:19 -475.798843 0.675548 BFGS: 81 23:26:20 -475.802110 0.512819 BFGS: 82 23:26:21 -475.802270 0.901839 BFGS: 83 23:26:22 -475.806224 0.083859 BFGS: 84 23:26:23 -475.806581 0.043997 BFGS: 85 23:26:23 -475.807100 0.140028 BFGS: 86 23:26:24 -475.807627 0.164247 BFGS: 87 23:26:24 -475.808939 0.174043 BFGS: 88 23:26:25 -475.810183 0.158799 BFGS: 89 23:26:26 -475.811688 0.107096 BFGS: 90 23:26:26 -475.812760 0.088192 BFGS: 91 23:26:27 -475.813423 0.168840 BFGS: 92 23:26:28 -475.813782 0.205562 BFGS: 93 23:26:28 -475.813730 0.127246 BFGS: 94 23:26:29 -475.813607 0.043908 BFGS: 95 23:26:30 -475.813616 0.099932 BFGS: 96 23:26:30 -475.813672 0.188410 BFGS: 97 23:26:31 -475.813589 0.220147 BFGS: 98 23:26:32 -475.813127 0.160362 BFGS: 99 23:26:32 -475.812388 0.059455 BFGS: 100 23:26:33 -475.811604 0.078685 BFGS: 101 23:26:34 -475.810559 0.100896 BFGS: 102 23:26:34 -475.809224 0.063160 BFGS: 103 23:26:35 -475.808512 0.012864 BFGS: 104 23:26:36 -475.808274 0.023030 BFGS: 105 23:26:37 -475.808184 0.042349 BFGS: 106 23:26:38 -475.808147 0.048232 BFGS: 107 23:26:39 -475.808190 0.033996 BFGS: 108 23:26:39 -475.808305 0.025511 BFGS: 109 23:26:41 -475.808549 0.076640 BFGS: 110 23:26:43 -475.809001 0.147910 BFGS: 111 23:26:43 -475.809788 0.199625 BFGS: 112 23:26:44 -475.810751 0.171937 BFGS: 113 23:26:45 -475.811569 0.075820 BFGS: 114 23:26:47 -475.812250 0.034796 BFGS: 115 23:26:48 -475.813109 0.101397 BFGS: 116 23:26:49 -475.814323 0.137787 BFGS: 117 23:26:51 -475.815669 0.111878 BFGS: 118 23:26:51 -475.816497 0.039491 BFGS: 119 23:26:51 -475.816698 0.008193 BFGS: 120 23:26:51 -475.816722 0.019741 BFGS: 121 23:26:51 -475.816745 0.021458 BFGS: 122 23:26:52 -475.816779 0.011921 BFGS: 123 23:26:52 -475.816826 0.009059 BFGS: 124 23:26:52 -475.816895 0.022414 BFGS: 125 23:26:53 -475.817002 0.043169 BFGS: 126 23:26:53 -475.817132 0.054194 BFGS: 127 23:26:54 -475.817213 0.040456 BFGS: 128 23:26:56 -475.817223 0.014694 BFGS: 129 23:26:57 -475.817213 0.007161 BFGS: 130 23:26:59 -475.817208 0.007298 BFGS: 131 23:27:00 -475.817205 0.015365 BFGS: 132 23:27:01 -475.817224 0.029297 BFGS: 133 23:27:03 -475.817306 0.050068 BFGS: 134 23:27:05 -475.817543 0.074295 BFGS: 135 23:27:06 -475.818060 0.090295 BFGS: 136 23:27:07 -475.818807 0.074923 BFGS: 137 23:27:10 -475.819448 0.030629 BFGS: 138 23:27:11 -475.819720 0.009303 BFGS: 139 23:27:13 -475.819740 0.012632 BFGS: 140 23:27:15 -475.819684 0.010863 BFGS: 141 23:27:17 -475.819622 0.004444 BFGS: 142 23:27:18 -475.819602 0.002755 BFGS: 143 23:27:20 -475.819603 0.002709 BFGS: 144 23:27:21 -475.819605 0.002711 BFGS: 145 23:27:22 -475.819611 0.002764 BFGS: 146 23:27:23 -475.819619 0.003863 BFGS: 147 23:27:24 -475.819637 0.006172 BFGS: 148 23:27:25 -475.819669 0.008448 BFGS: 149 23:27:26 -475.819743 0.010108 BFGS: 150 23:27:28 -475.819841 0.008604 BFGS: 151 23:27:29 -475.819918 0.004115 BFGS: 152 23:27:30 -475.819941 0.002021 BFGS: 153 23:27:32 -475.819944 0.002047 BFGS: 154 23:27:33 -475.819945 0.002052 BFGS: 155 23:27:34 -475.819948 0.002071 BFGS: 156 23:27:36 -475.819950 0.002074 BFGS: 157 23:27:37 -475.819953 0.002083 BFGS: 158 23:27:38 -475.819953 0.002083 BFGS: 159 23:27:40 -475.819955 0.002083 BFGS: 160 23:27:41 -475.819957 0.002083 BFGS: 161 23:27:42 -475.819961 0.002082 BFGS: 162 23:27:43 -475.819967 0.002080 BFGS: 163 23:27:44 -475.819981 0.002071 BFGS: 164 23:27:45 -475.819985 0.002056 BFGS: 165 23:27:47 -475.820013 0.002338 BFGS: 166 23:27:48 -475.820021 0.003124 BFGS: 167 23:27:49 -475.819989 0.004021 BFGS: 168 23:27:50 -475.819884 0.003888 BFGS: 169 23:27:51 -475.819747 0.002051 BFGS: 170 23:27:53 -475.819683 0.000494 BFGS: 171 23:27:54 -475.819680 0.000052 BFGS: 172 23:27:55 -475.819682 0.000015 BFGS: 173 23:27:57 -475.819683 0.000054 BFGS: 174 23:27:58 -475.819685 0.000078 BFGS: 175 23:27:59 -475.819683 0.000035 BFGS: 176 23:28:01 -475.819683 0.000056 BFGS: 177 23:28:02 -475.819683 0.000011 BFGS: 178 23:28:04 -475.819683 0.000011 BFGS: 179 23:28:05 -475.819683 0.000023 BFGS: 180 23:28:07 -475.819683 0.000008 BFGS: 181 23:28:09 -475.819683 0.000004 BFGS: 182 23:28:10 -475.819683 0.000002 BFGS: 183 23:28:11 -475.819683 0.000003 BFGS: 184 23:28:12 -475.819683 0.000050 BFGS: 185 23:28:14 -475.819683 0.000011 BFGS: 186 23:28:15 -475.819683 0.000002 BFGS: 187 23:28:17 -475.819683 0.000003 BFGS: 188 23:28:18 -475.819683 0.000004 BFGS: 189 23:28:19 -475.819683 0.000006 BFGS: 190 23:28:20 -475.819683 0.000051 BFGS: 191 23:28:21 -475.819684 0.000091 BFGS: 192 23:28:22 -475.819683 0.000006 BFGS: 193 23:28:24 -475.819683 0.000053 BFGS: 194 23:28:26 -475.819683 0.000053 BFGS: 195 23:28:28 -475.819683 0.000022 BFGS: 196 23:28:29 -475.819683 0.000056 BFGS: 197 23:28:30 -475.819683 0.000016 BFGS: 198 23:28:31 -475.819683 0.000051 BFGS: 199 23:28:32 -475.819683 0.000014 BFGS: 200 23:28:34 -475.819683 0.000014 BFGS: 201 23:28:35 -475.819683 0.000006 BFGS: 202 23:28:36 -475.819683 0.000003 BFGS: 203 23:28:37 -475.819683 0.000002 BFGS: 204 23:28:38 -475.819683 0.000002 BFGS: 205 23:28:39 -475.819683 0.000054 BFGS: 206 23:28:39 -475.819683 0.000025 BFGS: 207 23:28:40 -475.819683 0.000012 BFGS: 208 23:28:41 -475.819683 0.000004 BFGS: 209 23:28:41 -475.819683 0.000002 BFGS: 210 23:28:42 -475.819683 0.000002 BFGS: 211 23:28:43 -475.819683 0.000046 BFGS: 212 23:28:44 -475.819683 0.000018 BFGS: 213 23:28:44 -475.819683 0.000011 BFGS: 214 23:28:45 -475.819683 0.000002 BFGS: 215 23:28:46 -475.819683 0.000002 BFGS: 216 23:28:46 -475.819683 0.000002 BFGS: 217 23:28:47 -475.819683 0.000003 BFGS: 218 23:28:48 -475.819683 0.000003 BFGS: 219 23:28:48 -475.819683 0.000002 BFGS: 220 23:28:49 -475.819683 0.000003 BFGS: 221 23:28:49 -475.819683 0.000003 BFGS: 222 23:28:50 -475.819683 0.000003 BFGS: 223 23:28:51 -475.819683 0.000003 BFGS: 224 23:28:51 -475.819683 0.000003 BFGS: 225 23:28:52 -475.819683 0.000004 BFGS: 226 23:28:53 -475.819683 0.000002 BFGS: 227 23:28:53 -475.819683 0.000002 BFGS: 228 23:28:54 -475.819683 0.000046 BFGS: 229 23:28:55 -475.819683 0.000060 BFGS: 230 23:28:55 -475.819683 0.000028 BFGS: 231 23:28:56 -475.819683 0.000062 BFGS: 232 23:28:56 -475.819683 0.000062 BFGS: 233 23:28:57 -475.819683 0.000028 BFGS: 234 23:28:58 -475.819683 0.000022 BFGS: 235 23:28:58 -475.819683 0.000006 BFGS: 236 23:28:59 -475.819683 0.000002 BFGS: 237 23:29:00 -475.819683 0.000054 BFGS: 238 23:29:01 -475.819683 0.000058 BFGS: 239 23:29:01 -475.819683 0.000063 BFGS: 240 23:29:02 -475.819683 0.000030 BFGS: 241 23:29:03 -475.819683 0.000021 BFGS: 242 23:29:03 -475.819683 0.000005 BFGS: 243 23:29:04 -475.819683 0.000054 BFGS: 244 23:29:05 -475.819683 0.000005 BFGS: 245 23:29:05 -475.819683 0.000005 BFGS: 246 23:29:06 -475.819683 0.000003 BFGS: 247 23:29:07 -475.819683 0.000004 BFGS: 248 23:29:08 -475.819683 0.000054 BFGS: 249 23:29:09 -475.819683 0.000018 BFGS: 250 23:29:11 -475.819683 0.000011 BFGS: 251 23:29:13 -475.819683 0.000004 BFGS: 252 23:29:15 -475.819683 0.000054 BFGS: 253 23:29:17 -475.819683 0.000004 BFGS: 254 23:29:19 -475.819683 0.000054 BFGS: 255 23:29:20 -475.819683 0.000006 BFGS: 256 23:29:21 -475.819683 0.000006 BFGS: 257 23:29:23 -475.819683 0.000005 BFGS: 258 23:29:23 -475.819683 0.000006 BFGS: 259 23:29:24 -475.819687 0.000352 BFGS: 260 23:29:25 -475.819683 0.000020 BFGS: 261 23:29:26 -475.819683 0.000006 BFGS: 262 23:29:27 -475.819683 0.000047 BFGS: 263 23:29:28 -475.819683 0.000009 BFGS: 264 23:29:28 -475.819683 0.000006 BFGS: 265 23:29:29 -475.819683 0.000006 BFGS: 266 23:29:30 -475.819683 0.000006 BFGS: 267 23:29:30 -475.819683 0.000050 BFGS: 268 23:29:31 -475.819683 0.000006 BFGS: 269 23:29:32 -475.819683 0.000006 BFGS: 270 23:29:33 -475.819683 0.000006 BFGS: 271 23:29:33 -475.819683 0.000005 BFGS: 272 23:29:34 -475.819683 0.000005 BFGS: 273 23:29:35 -475.819683 0.000006 BFGS: 274 23:29:35 -475.819683 0.000005 BFGS: 275 23:29:36 -475.819683 0.000003 BFGS: 276 23:29:36 -475.819683 0.000005 BFGS: 277 23:29:37 -475.819683 0.000004 BFGS: 278 23:29:38 -475.819683 0.000004 BFGS: 279 23:29:38 -475.819683 0.000003 BFGS: 280 23:29:39 -475.819683 0.000003 BFGS: 281 23:29:40 -475.819683 0.000003 BFGS: 282 23:29:40 -475.819683 0.000052 BFGS: 283 23:29:41 -475.819683 0.000006 BFGS: 284 23:29:42 -475.819683 0.000004 BFGS: 285 23:29:43 -475.819683 0.000004 BFGS: 286 23:29:43 -475.819683 0.000005 BFGS: 287 23:29:44 -475.819683 0.000003 BFGS: 288 23:29:44 -475.819683 0.000004 BFGS: 289 23:29:45 -475.819683 0.000003 BFGS: 290 23:29:46 -475.819683 0.000004 BFGS: 291 23:29:47 -475.819683 0.000003 BFGS: 292 23:29:48 -475.819683 0.000003 BFGS: 293 23:29:49 -475.819683 0.000003 BFGS: 294 23:29:50 -475.819683 0.000003 BFGS: 295 23:29:51 -475.819683 0.000054 BFGS: 296 23:29:52 -475.819683 0.000010 BFGS: 297 23:29:53 -475.819683 0.000006 BFGS: 298 23:29:54 -475.819683 0.000005 BFGS: 299 23:29:56 -475.819683 0.000004 BFGS: 300 23:29:57 -475.819683 0.000004 BFGS: 301 23:29:57 -475.819683 0.000003 BFGS: 302 23:29:58 -475.819683 0.000004 BFGS: 303 23:30:00 -475.819683 0.000004 BFGS: 304 23:30:01 -475.819683 0.000004 BFGS: 305 23:30:02 -475.819683 0.000003 BFGS: 306 23:30:03 -475.819683 0.000004 BFGS: 307 23:30:04 -475.819683 0.000004 BFGS: 308 23:30:05 -475.819683 0.000054 BFGS: 309 23:30:07 -475.819683 0.000005 BFGS: 310 23:30:08 -475.819683 0.000005 BFGS: 311 23:30:09 -475.819683 0.000004 BFGS: 312 23:30:11 -475.819683 0.000054 BFGS: 313 23:30:12 -475.819683 0.000004 BFGS: 314 23:30:14 -475.819683 0.000004 BFGS: 315 23:30:15 -475.819683 0.000004 BFGS: 316 23:30:17 -475.819683 0.000004 BFGS: 317 23:30:18 -475.819683 0.000054 BFGS: 318 23:30:19 -475.819683 0.000005 BFGS: 319 23:30:21 -475.819683 0.000005 BFGS: 320 23:30:22 -475.819683 0.000005 BFGS: 321 23:30:23 -475.819683 0.000005 BFGS: 322 23:30:25 -475.819683 0.000005 BFGS: 323 23:30:26 -475.819683 0.000055 BFGS: 324 23:30:27 -475.819683 0.000005 BFGS: 325 23:30:29 -475.819683 0.000005 BFGS: 326 23:30:30 -475.819683 0.000005 BFGS: 327 23:30:31 -475.819683 0.000006 BFGS: 328 23:30:32 -475.819683 0.000005 BFGS: 329 23:30:33 -475.819683 0.000006 BFGS: 330 23:30:33 -475.819683 0.000005 BFGS: 331 23:30:34 -475.819683 0.000005 BFGS: 332 23:30:35 -475.819683 0.000005 BFGS: 333 23:30:36 -475.819683 0.000005 BFGS: 334 23:30:37 -475.819683 0.000005 BFGS: 335 23:30:37 -475.819683 0.000005 BFGS: 336 23:30:38 -475.819683 0.000005 BFGS: 337 23:30:39 -475.819683 0.000005 BFGS: 338 23:30:39 -475.819683 0.000005 BFGS: 339 23:30:40 -475.819683 0.000054 BFGS: 340 23:30:41 -475.819683 0.000006 BFGS: 341 23:30:42 -475.819683 0.000005 BFGS: 342 23:30:42 -475.819683 0.000055 BFGS: 343 23:30:43 -475.819683 0.000006 BFGS: 344 23:30:44 -475.819683 0.000055 BFGS: 345 23:30:44 -475.819683 0.000006 BFGS: 346 23:30:45 -475.819683 0.000006 BFGS: 347 23:30:46 -475.819683 0.000006 BFGS: 348 23:30:46 -475.819683 0.000006 BFGS: 349 23:30:47 -475.819683 0.000006 BFGS: 350 23:30:48 -475.819683 0.000006 BFGS: 351 23:30:49 -475.819683 0.000007 BFGS: 352 23:30:50 -475.819683 0.000007 BFGS: 353 23:30:52 -475.819683 0.000006 BFGS: 354 23:30:53 -475.819683 0.000006 BFGS: 355 23:30:54 -475.819683 0.000055 BFGS: 356 23:30:55 -475.819683 0.000006 BFGS: 357 23:30:57 -475.819683 0.000006 BFGS: 358 23:30:58 -475.819683 0.000006 BFGS: 359 23:31:00 -475.819683 0.000006 BFGS: 360 23:31:01 -475.819683 0.000055 BFGS: 361 23:31:03 -475.819683 0.000007 BFGS: 362 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0.000003 BFGS: 9918 02:04:53 -475.819683 0.000003 BFGS: 9919 02:04:54 -475.819683 0.000003 BFGS: 9920 02:04:54 -475.819683 0.000052 BFGS: 9921 02:04:55 -475.819683 0.000003 BFGS: 9922 02:04:56 -475.819683 0.000004 BFGS: 9923 02:04:57 -475.819683 0.000003 BFGS: 9924 02:04:58 -475.819683 0.000052 BFGS: 9925 02:04:58 -475.819683 0.000052 BFGS: 9926 02:04:59 -475.819683 0.000003 BFGS: 9927 02:04:59 -475.819683 0.000003 BFGS: 9928 02:05:00 -475.819683 0.000052 BFGS: 9929 02:05:00 -475.819683 0.000003 BFGS: 9930 02:05:01 -475.819683 0.000052 BFGS: 9931 02:05:01 -475.819683 0.000003 BFGS: 9932 02:05:02 -475.819683 0.000052 BFGS: 9933 02:05:03 -475.819683 0.000003 BFGS: 9934 02:05:04 -475.819683 0.000005 BFGS: 9935 02:05:05 -475.819683 0.000003 BFGS: 9936 02:05:05 -475.819683 0.000003 BFGS: 9937 02:05:06 -475.819683 0.000003 BFGS: 9938 02:05:07 -475.819683 0.000005 BFGS: 9939 02:05:07 -475.819683 0.000052 BFGS: 9940 02:05:08 -475.819683 0.000003 BFGS: 9941 02:05:08 -475.819683 0.000003 BFGS: 9942 02:05:09 -475.819683 0.000052 BFGS: 9943 02:05:10 -475.819683 0.000004 BFGS: 9944 02:05:10 -475.819683 0.000003 BFGS: 9945 02:05:11 -475.819683 0.000003 BFGS: 9946 02:05:11 -475.819683 0.000052 BFGS: 9947 02:05:12 -475.819683 0.000003 BFGS: 9948 02:05:13 -475.819683 0.000052 BFGS: 9949 02:05:13 -475.819683 0.000003 BFGS: 9950 02:05:14 -475.819683 0.000052 BFGS: 9951 02:05:14 -475.819683 0.000006 BFGS: 9952 02:05:15 -475.819683 0.000003 BFGS: 9953 02:05:16 -475.819683 0.000003 BFGS: 9954 02:05:17 -475.819683 0.000003 BFGS: 9955 02:05:17 -475.819683 0.000052 BFGS: 9956 02:05:18 -475.819683 0.000003 BFGS: 9957 02:05:19 -475.819683 0.000003 BFGS: 9958 02:05:19 -475.819683 0.000003 BFGS: 9959 02:05:19 -475.819683 0.000052 BFGS: 9960 02:05:19 -475.819683 0.000003 BFGS: 9961 02:05:20 -475.819683 0.000005 BFGS: 9962 02:05:20 -475.819683 0.000052 BFGS: 9963 02:05:21 -475.819683 0.000052 BFGS: 9964 02:05:21 -475.819683 0.000052 BFGS: 9965 02:05:22 -475.819683 0.000003 BFGS: 9966 02:05:23 -475.819683 0.000052 BFGS: 9967 02:05:24 -475.819683 0.000003 BFGS: 9968 02:05:24 -475.819683 0.000052 BFGS: 9969 02:05:25 -475.819683 0.000003 BFGS: 9970 02:05:26 -475.819683 0.000003 BFGS: 9971 02:05:27 -475.819683 0.000052 BFGS: 9972 02:05:28 -475.819683 0.000003 BFGS: 9973 02:05:29 -475.819683 0.000004 BFGS: 9974 02:05:30 -475.819683 0.000003 BFGS: 9975 02:05:31 -475.819683 0.000052 BFGS: 9976 02:05:32 -475.819683 0.000003 BFGS: 9977 02:05:32 -475.819683 0.000003 BFGS: 9978 02:05:34 -475.819683 0.000052 BFGS: 9979 02:05:34 -475.819683 0.000052 BFGS: 9980 02:05:35 -475.819683 0.000052 BFGS: 9981 02:05:36 -475.819683 0.000052 BFGS: 9982 02:05:36 -475.819683 0.000003 BFGS: 9983 02:05:37 -475.819683 0.000003 BFGS: 9984 02:05:38 -475.819683 0.000052 BFGS: 9985 02:05:38 -475.819683 0.000003 BFGS: 9986 02:05:39 -475.819683 0.000004 BFGS: 9987 02:05:39 -475.819683 0.000006 BFGS: 9988 02:05:40 -475.819683 0.000052 BFGS: 9989 02:05:41 -475.819683 0.000052 BFGS: 9990 02:05:42 -475.819683 0.000052 BFGS: 9991 02:05:42 -475.819683 0.000052 BFGS: 9992 02:05:43 -475.819683 0.000003 BFGS: 9993 02:05:43 -475.819683 0.000052 BFGS: 9994 02:05:43 -475.819683 0.000052 BFGS: 9995 02:05:44 -475.819683 0.000052 BFGS: 9996 02:05:44 -475.819683 0.000004 BFGS: 9997 02:05:44 -475.819683 0.000052 BFGS: 9998 02:05:44 -475.819683 0.000052 BFGS: 9999 02:05:45 -475.819683 0.000003 BFGS: 10000 02:05:45 -475.819683 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.125228376296865e-06 eV/Angstrom Maximum stress component: 1.844808628803656e-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', '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 8.47820983e-01 0.00000000e+00] [5.00000000e-01 3.47820983e-01 0.00000000e+00] [0.00000000e+00 1.52179017e-01 0.00000000e+00] [5.00000000e-01 6.52179017e-01 0.00000000e+00] [9.66119779e-17 7.55906616e-01 5.00000000e-01] [5.00000000e-01 2.55906616e-01 5.00000000e-01] [9.64998816e-17 2.44093384e-01 5.00000000e-01] [5.00000000e-01 7.44093384e-01 5.00000000e-01] [7.55327285e-02 0.00000000e+00 1.21502034e-01] [9.24467272e-01 0.00000000e+00 8.78497966e-01] [5.75532728e-01 5.00000000e-01 1.21502034e-01] [4.24467272e-01 5.00000000e-01 8.78497966e-01] [2.68584422e-01 0.00000000e+00 5.86131445e-01] [7.31415578e-01 0.00000000e+00 4.13868555e-01] [7.68584422e-01 5.00000000e-01 5.86131445e-01] [2.31415578e-01 5.00000000e-01 4.13868555e-01] [1.87239619e-01 8.87952416e-01 8.65374351e-01] [8.12760381e-01 8.87952416e-01 1.34625649e-01] [6.87239619e-01 3.87952416e-01 8.65374351e-01] [3.12760381e-01 3.87952416e-01 1.34625649e-01] [8.12760381e-01 1.12047584e-01 1.34625649e-01] [1.87239619e-01 1.12047584e-01 8.65374351e-01] [3.12760381e-01 6.12047584e-01 1.34625649e-01] [6.87239619e-01 6.12047584e-01 8.65374351e-01] [6.28295250e-01 3.25531536e-01 2.09673441e-01] [3.71704750e-01 3.25531536e-01 7.90326559e-01] [1.28295250e-01 8.25531536e-01 2.09673441e-01] [8.71704750e-01 8.25531536e-01 7.90326559e-01] [3.71704750e-01 6.74468464e-01 7.90326559e-01] [6.28295250e-01 6.74468464e-01 2.09673441e-01] [8.71704750e-01 1.74468464e-01 7.90326559e-01] [1.28295250e-01 1.74468464e-01 2.09673441e-01] [3.18400335e-01 8.11559291e-01 5.83976088e-01] [6.81599665e-01 8.11559291e-01 4.16023912e-01] [8.18400335e-01 3.11559291e-01 5.83976088e-01] [1.81599665e-01 3.11559291e-01 4.16023912e-01] [6.81599665e-01 1.88440709e-01 4.16023912e-01] [3.18400335e-01 1.88440709e-01 5.83976088e-01] [1.81599665e-01 6.88440709e-01 4.16023912e-01] [8.18400335e-01 6.88440709e-01 5.83976088e-01] [1.43923685e-01 8.64778266e-01 5.45444057e-01] [8.56076315e-01 8.64778266e-01 4.54555943e-01] [6.43923685e-01 3.64778266e-01 5.45444057e-01] [3.56076315e-01 3.64778266e-01 4.54555943e-01] [8.56076315e-01 1.35221734e-01 4.54555943e-01] [1.43923685e-01 1.35221734e-01 5.45444057e-01] [3.56076315e-01 6.35221734e-01 4.54555943e-01] [6.43923685e-01 6.35221734e-01 5.45444057e-01] [5.98737013e-01 3.90321549e-01 4.91368427e-02] [4.01262987e-01 3.90321549e-01 9.50863157e-01] [9.87370129e-02 8.90321549e-01 4.91368427e-02] [9.01262987e-01 8.90321549e-01 9.50863157e-01] [4.01262987e-01 6.09678451e-01 9.50863157e-01] [5.98737013e-01 6.09678451e-01 4.91368427e-02] [9.01262987e-01 1.09678451e-01 9.50863157e-01] [9.87370129e-02 1.09678451e-01 4.91368427e-02] [2.31769274e-01 8.90110988e-01 6.45133409e-01] [7.68230726e-01 8.90110988e-01 3.54866591e-01] [7.31769274e-01 3.90110988e-01 6.45133409e-01] [2.68230726e-01 3.90110988e-01 3.54866591e-01] [7.68230726e-01 1.09889012e-01 3.54866591e-01] [2.31769274e-01 1.09889012e-01 6.45133409e-01] [2.68230726e-01 6.09889012e-01 3.54866591e-01] [7.31769274e-01 6.09889012e-01 6.45133409e-01] [6.13569231e-01 2.82342848e-01 4.15494732e-01] [3.86430769e-01 2.82342848e-01 5.84505268e-01] [1.13569231e-01 7.82342848e-01 4.15494732e-01] [8.86430769e-01 7.82342848e-01 5.84505268e-01] [3.86430769e-01 7.17657152e-01 5.84505268e-01] [6.13569231e-01 7.17657152e-01 4.15494732e-01] [8.86430769e-01 2.17657152e-01 5.84505268e-01] [1.13569231e-01 2.17657152e-01 4.15494732e-01]] cellpar = Cell([[13.813551809831887, -3.0100356869288084e-18, 0.1547296906834394], [-3.0254167293533246e-18, 13.599077986287634, -5.731105908350998e-18], [1.6510854574170635, -3.4657954853452408e-18, 7.176059549650884]]) forces = [[ 2.19841296e-26 -9.88174259e-08 4.16449655e-26] [ 2.19841296e-26 -9.88174259e-08 4.16449655e-26] [-2.19841296e-26 9.88174259e-08 -4.16449655e-26] [-2.19841296e-26 9.88174259e-08 -4.16449655e-26] [-7.25804643e-26 3.26245103e-07 -1.37490589e-25] [-7.25804643e-26 3.26245103e-07 -1.37490589e-25] [ 7.25804643e-26 -3.26245103e-07 1.37490589e-25] [ 7.25804643e-26 -3.26245103e-07 1.37490589e-25] [-3.96070444e-07 -1.14664652e-26 2.20871244e-07] [ 3.96070444e-07 1.14664652e-26 -2.20871244e-07] [-3.96070444e-07 -1.14664652e-26 2.20871244e-07] [ 3.96070444e-07 1.14664652e-26 -2.20871244e-07] [-9.39045796e-08 1.27247338e-25 -2.47129539e-07] [ 9.39045796e-08 -1.27247338e-25 2.47129539e-07] [-9.39045796e-08 1.27247338e-25 -2.47129539e-07] [ 9.39045796e-08 -1.27247338e-25 2.47129539e-07] [-5.86253809e-07 -1.78950919e-08 6.64178210e-07] [ 5.86253809e-07 -1.78950919e-08 -6.64178210e-07] [-5.86253809e-07 -1.78950919e-08 6.64178210e-07] [ 5.86253809e-07 -1.78950919e-08 -6.64178210e-07] [ 5.86253809e-07 1.78950919e-08 -6.64178210e-07] [-5.86253809e-07 1.78950919e-08 6.64178210e-07] [ 5.86253809e-07 1.78950919e-08 -6.64178210e-07] [-5.86253809e-07 1.78950919e-08 6.64178210e-07] [-1.91274785e-07 3.64391790e-07 -4.09969267e-07] [ 1.91274785e-07 3.64391790e-07 4.09969267e-07] [-1.91274785e-07 3.64391790e-07 -4.09969267e-07] [ 1.91274785e-07 3.64391790e-07 4.09969267e-07] [ 1.91274785e-07 -3.64391790e-07 4.09969267e-07] [-1.91274785e-07 -3.64391790e-07 -4.09969267e-07] [ 1.91274785e-07 -3.64391790e-07 4.09969267e-07] [-1.91274785e-07 -3.64391790e-07 -4.09969267e-07] [ 1.25287552e-07 -1.26210994e-07 -1.62980256e-07] [-1.25287552e-07 -1.26210994e-07 1.62980256e-07] [ 1.25287552e-07 -1.26210994e-07 -1.62980256e-07] [-1.25287552e-07 -1.26210994e-07 1.62980256e-07] [-1.25287552e-07 1.26210994e-07 1.62980256e-07] [ 1.25287552e-07 1.26210994e-07 -1.62980256e-07] [-1.25287552e-07 1.26210994e-07 1.62980256e-07] [ 1.25287552e-07 1.26210994e-07 -1.62980256e-07] [-2.06996629e-07 4.46739001e-07 1.68622731e-07] [ 2.06996629e-07 4.46739001e-07 -1.68622731e-07] [-2.06996629e-07 4.46739001e-07 1.68622731e-07] [ 2.06996629e-07 4.46739001e-07 -1.68622731e-07] [ 2.06996629e-07 -4.46739001e-07 -1.68622731e-07] [-2.06996629e-07 -4.46739001e-07 1.68622731e-07] [ 2.06996629e-07 -4.46739001e-07 -1.68622731e-07] [-2.06996629e-07 -4.46739001e-07 1.68622731e-07] [ 1.61582464e-06 -9.12604327e-07 -5.21987765e-07] [-1.61582464e-06 -9.12604327e-07 5.21987765e-07] [ 1.61582464e-06 -9.12604327e-07 -5.21987765e-07] [-1.61582464e-06 -9.12604327e-07 5.21987765e-07] [-1.61582464e-06 9.12604327e-07 5.21987765e-07] [ 1.61582464e-06 9.12604327e-07 -5.21987765e-07] [-1.61582464e-06 9.12604327e-07 5.21987765e-07] [ 1.61582464e-06 9.12604327e-07 -5.21987765e-07] [ 1.13854815e-06 3.12522838e-06 1.19761253e-06] [-1.13854815e-06 3.12522838e-06 -1.19761253e-06] [ 1.13854815e-06 3.12522838e-06 1.19761253e-06] [-1.13854815e-06 3.12522838e-06 -1.19761253e-06] [-1.13854815e-06 -3.12522838e-06 -1.19761253e-06] [ 1.13854815e-06 -3.12522838e-06 1.19761253e-06] [-1.13854815e-06 -3.12522838e-06 -1.19761253e-06] [ 1.13854815e-06 -3.12522838e-06 1.19761253e-06] [-1.61220954e-06 -1.30286331e-06 -7.43581127e-07] [ 1.61220954e-06 -1.30286331e-06 7.43581127e-07] [-1.61220954e-06 -1.30286331e-06 -7.43581127e-07] [ 1.61220954e-06 -1.30286331e-06 7.43581127e-07] [ 1.61220954e-06 1.30286331e-06 7.43581127e-07] [-1.61220954e-06 1.30286331e-06 -7.43581127e-07] [ 1.61220954e-06 1.30286331e-06 7.43581127e-07] [-1.61220954e-06 1.30286331e-06 -7.43581127e-07]] stress = [-1.84480863e-08 8.87736011e-10 -5.67506031e-09 6.55141221e-25 -1.51664198e-08 1.75550818e-24] energy per atom = -6.512593602883916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0