element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 16:59:37 -604.857316 6.1366 BFGS: 1 16:59:37 -619.888216 16.6790 BFGS: 2 16:59:37 -597.838513 68.3738 BFGS: 3 16:59:37 -603.875061 8.1243 BFGS: 4 16:59:38 -615.330843 48.3610 BFGS: 5 16:59:38 -621.387141 9.6607 BFGS: 6 16:59:39 -619.845778 19.1696 BFGS: 7 16:59:40 -618.580205 10.3756 BFGS: 8 16:59:40 -621.852583 17.8580 BFGS: 9 16:59:41 -622.273497 5.3179 BFGS: 10 16:59:43 -622.614256 4.1155 BFGS: 11 16:59:45 -622.735511 3.5749 BFGS: 12 16:59:47 -622.813517 7.2055 BFGS: 13 16:59:47 -622.862114 5.0214 BFGS: 14 16:59:48 -622.963156 3.1236 BFGS: 15 16:59:50 -623.077786 1.9647 BFGS: 16 16:59:52 -623.166208 1.7157 BFGS: 17 16:59:53 -623.272053 2.1167 BFGS: 18 16:59:53 -623.427406 3.5954 BFGS: 19 16:59:54 -623.646499 3.7128 BFGS: 20 16:59:55 -623.697700 4.1520 BFGS: 21 16:59:56 -623.859121 3.1884 BFGS: 22 16:59:57 -623.720996 11.1454 BFGS: 23 16:59:58 -623.974394 1.6608 BFGS: 24 16:59:59 -624.009216 1.0083 BFGS: 25 17:00:00 -624.072747 1.8407 BFGS: 26 17:00:00 -624.094445 1.6097 BFGS: 27 17:00:01 -624.157342 0.6511 BFGS: 28 17:00:02 -624.171038 0.3540 BFGS: 29 17:00:03 -624.182041 0.2630 BFGS: 30 17:00:04 -624.198536 0.3384 BFGS: 31 17:00:04 -624.218295 0.4313 BFGS: 32 17:00:05 -624.241740 0.4282 BFGS: 33 17:00:07 -624.263125 0.5432 BFGS: 34 17:00:07 -624.283239 0.6049 BFGS: 35 17:00:09 -624.298985 0.5747 BFGS: 36 17:00:10 -624.316178 0.4351 BFGS: 37 17:00:11 -624.326676 0.3726 BFGS: 38 17:00:12 -624.334187 0.2862 BFGS: 39 17:00:13 -624.341555 0.1629 BFGS: 40 17:00:14 -624.350015 0.1632 BFGS: 41 17:00:15 -624.353315 0.1408 BFGS: 42 17:00:15 -624.356004 0.1645 BFGS: 43 17:00:16 -624.358622 0.1602 BFGS: 44 17:00:17 -624.363074 0.1470 BFGS: 45 17:00:19 -624.368426 0.1453 BFGS: 46 17:00:20 -624.373720 0.1812 BFGS: 47 17:00:22 -624.377260 0.2196 BFGS: 48 17:00:23 -624.380713 0.1729 BFGS: 49 17:00:24 -624.372776 0.3079 BFGS: 50 17:00:25 -624.384859 0.0830 BFGS: 51 17:00:26 -624.386563 0.0835 BFGS: 52 17:00:27 -624.393067 0.1018 BFGS: 53 17:00:28 -624.394254 0.1113 BFGS: 54 17:00:30 -624.394825 0.0769 BFGS: 55 17:00:31 -624.395230 0.0340 BFGS: 56 17:00:32 -624.396010 0.0630 BFGS: 57 17:00:34 -624.396928 0.1626 BFGS: 58 17:00:36 -624.398139 0.2539 BFGS: 59 17:00:37 -624.399603 0.2901 BFGS: 60 17:00:39 -624.401685 0.2583 BFGS: 61 17:00:41 -624.404716 0.1977 BFGS: 62 17:00:42 -624.408589 0.1317 BFGS: 63 17:00:44 -624.412201 0.0533 BFGS: 64 17:00:46 -624.414626 0.0630 BFGS: 65 17:00:47 -624.416076 0.0501 BFGS: 66 17:00:48 -624.417068 0.0467 BFGS: 67 17:00:49 -624.417614 0.0260 BFGS: 68 17:00:50 -624.417777 0.0172 BFGS: 69 17:00:50 -624.416299 0.0162 BFGS: 70 17:00:51 -624.417808 0.0304 BFGS: 71 17:00:52 -624.417894 0.0121 BFGS: 72 17:00:54 -624.417956 0.0081 BFGS: 73 17:00:55 -624.417958 0.0080 BFGS: 74 17:00:56 -624.417969 0.0083 BFGS: 75 17:00:57 -624.416531 0.0154 BFGS: 76 17:00:58 -624.418009 0.0096 BFGS: 77 17:00:58 -624.418107 0.0122 BFGS: 78 17:01:00 -624.418290 0.0200 BFGS: 79 17:01:01 -624.418363 0.0238 BFGS: 80 17:01:02 -624.418480 0.0297 BFGS: 81 17:01:04 -624.418497 0.0257 BFGS: 82 17:01:05 -624.418429 0.0129 BFGS: 83 17:01:06 -624.418367 0.0116 BFGS: 84 17:01:07 -624.418333 0.0145 BFGS: 85 17:01:09 -624.418344 0.0320 BFGS: 86 17:01:10 -624.418452 0.0478 BFGS: 87 17:01:11 -624.418659 0.0474 BFGS: 88 17:01:13 -624.418838 0.0305 BFGS: 89 17:01:17 -624.418908 0.0164 BFGS: 90 17:01:19 -624.418922 0.0093 BFGS: 91 17:01:20 -624.418923 0.0048 BFGS: 92 17:01:22 -624.418917 0.0011 BFGS: 93 17:01:24 -624.418914 0.0006 BFGS: 94 17:01:26 -624.418914 0.0002 BFGS: 95 17:01:28 -624.418915 0.0001 BFGS: 96 17:01:29 -624.418915 0.0000 BFGS: 97 17:01:31 -624.418915 0.0000 BFGS: 98 17:01:32 -624.418915 0.0001 BFGS: 99 17:01:33 -624.418915 0.0000 BFGS: 100 17:01:34 -624.418914 0.0000 BFGS: 101 17:01:35 -624.418914 0.0000 BFGS: 102 17:01:36 -624.418914 0.0000 BFGS: 103 17:01:37 -624.418914 0.0000 BFGS: 104 17:01:38 -624.418914 0.0000 BFGS: 105 17:01:40 -624.418914 0.0000 BFGS: 106 17:01:41 -624.418914 0.0000 BFGS: 107 17:01:43 -624.418914 0.0000 BFGS: 108 17:01:44 -624.418914 0.0000 BFGS: 109 17:01:47 -624.418914 0.0000 BFGS: 110 17:01:49 -624.418914 0.0000 BFGS: 111 17:01:50 -624.418914 0.0000 BFGS: 112 17:01:52 -624.418914 0.0000 BFGS: 113 17:01:54 -624.418914 0.0000 BFGS: 114 17:01:55 -624.418914 0.0000 BFGS: 115 17:01:56 -624.418914 0.0000 BFGS: 116 17:01:57 -624.418914 0.0000 BFGS: 117 17:02:00 -624.418914 0.0000 BFGS: 118 17:02:03 -624.418914 0.0000 BFGS: 119 17:02:06 -624.418914 0.0000 BFGS: 120 17:02:08 -624.418914 0.0000 BFGS: 121 17:02:08 -624.418914 0.0000 BFGS: 122 17:02:09 -624.418914 0.0000 BFGS: 123 17:02:11 -624.418914 0.0000 BFGS: 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0.0000 BFGS: 256 17:05:39 -624.418914 0.0000 BFGS: 257 17:05:41 -624.418914 0.0000 BFGS: 258 17:05:43 -624.418914 0.0000 BFGS: 259 17:05:44 -624.418914 0.0000 BFGS: 260 17:05:46 -624.418914 0.0000 BFGS: 261 17:05:49 -624.418914 0.0000 BFGS: 262 17:05:51 -624.418914 0.0000 BFGS: 263 17:05:53 -624.418914 0.0000 BFGS: 264 17:05:54 -624.418914 0.0000 BFGS: 265 17:05:55 -624.418914 0.0000 BFGS: 266 17:05:57 -624.418914 0.0000 BFGS: 267 17:05:58 -624.418914 0.0000 BFGS: 268 17:05:59 -624.418914 0.0000 BFGS: 269 17:06:01 -624.418914 0.0000 BFGS: 270 17:06:03 -624.418914 0.0000 BFGS: 271 17:06:05 -624.418914 0.0000 BFGS: 272 17:06:07 -624.418914 0.0000 BFGS: 273 17:06:09 -624.418914 0.0000 BFGS: 274 17:06:10 -624.418914 0.0000 BFGS: 275 17:06:12 -624.418914 0.0000 BFGS: 276 17:06:14 -624.418914 0.0000 BFGS: 277 17:06:16 -624.418914 0.0000 BFGS: 278 17:06:17 -624.418914 0.0000 BFGS: 279 17:06:19 -624.418914 0.0000 BFGS: 280 17:06:21 -624.418914 0.0000 BFGS: 281 17:06:23 -624.418914 0.0000 BFGS: 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0.0000 BFGS: 1147 17:17:06 -624.418914 0.0000 BFGS: 1148 17:17:06 -624.418914 0.0000 BFGS: 1149 17:17:07 -624.418914 0.0000 BFGS: 1150 17:17:07 -624.418914 0.0000 BFGS: 1151 17:17:08 -624.418914 0.0000 BFGS: 1152 17:17:08 -624.418914 0.0000 BFGS: 1153 17:17:09 -624.418914 0.0000 BFGS: 1154 17:17:09 -624.418914 0.0000 BFGS: 1155 17:17:10 -624.418914 0.0000 BFGS: 1156 17:17:11 -624.418914 0.0000 BFGS: 1157 17:17:11 -624.418914 0.0000 BFGS: 1158 17:17:12 -624.418914 0.0000 BFGS: 1159 17:17:12 -624.418914 0.0000 BFGS: 1160 17:17:13 -624.418914 0.0000 BFGS: 1161 17:17:14 -624.418914 0.0000 BFGS: 1162 17:17:14 -624.418914 0.0000 BFGS: 1163 17:17:14 -624.418914 0.0000 BFGS: 1164 17:17:15 -624.418914 0.0000 BFGS: 1165 17:17:15 -624.418914 0.0000 BFGS: 1166 17:17:15 -624.418914 0.0000 BFGS: 1167 17:17:16 -624.418914 0.0000 BFGS: 1168 17:17:16 -624.418914 0.0000 BFGS: 1169 17:17:17 -624.418914 0.0000 BFGS: 1170 17:17:17 -624.418914 0.0000 BFGS: 1171 17:17:18 -624.418914 0.0000 BFGS: 1172 17:17:18 -624.418914 0.0000 BFGS: 1173 17:17:19 -624.418914 0.0000 BFGS: 1174 17:17:19 -624.418914 0.0000 BFGS: 1175 17:17:20 -624.418914 0.0000 BFGS: 1176 17:17:20 -624.418914 0.0000 BFGS: 1177 17:17:21 -624.418914 0.0000 BFGS: 1178 17:17:21 -624.418914 0.0000 BFGS: 1179 17:17:22 -624.418914 0.0000 BFGS: 1180 17:17:22 -624.418914 0.0000 BFGS: 1181 17:17:23 -624.418914 0.0000 BFGS: 1182 17:17:23 -624.418914 0.0000 BFGS: 1183 17:17:24 -624.418914 0.0000 BFGS: 1184 17:17:25 -624.418914 0.0000 BFGS: 1185 17:17:25 -624.418914 0.0000 BFGS: 1186 17:17:25 -624.418914 0.0000 BFGS: 1187 17:17:26 -624.418914 0.0000 BFGS: 1188 17:17:26 -624.418914 0.0000 BFGS: 1189 17:17:26 -624.418914 0.0000 BFGS: 1190 17:17:27 -624.418914 0.0000 BFGS: 1191 17:17:27 -624.418914 0.0000 BFGS: 1192 17:17:28 -624.418914 0.0000 BFGS: 1193 17:17:28 -624.418914 0.0000 BFGS: 1194 17:17:29 -624.418914 0.0000 BFGS: 1195 17:17:29 -624.418914 0.0000 BFGS: 1196 17:17:30 -624.418914 0.0000 BFGS: 1197 17:17:30 -624.418914 0.0000 BFGS: 1198 17:17:31 -624.418914 0.0000 BFGS: 1199 17:17:31 -624.418914 0.0000 BFGS: 1200 17:17:32 -624.418914 0.0000 BFGS: 1201 17:17:32 -624.418914 0.0000 BFGS: 1202 17:17:33 -624.418914 0.0000 BFGS: 1203 17:17:34 -624.418914 0.0000 BFGS: 1204 17:17:34 -624.418914 0.0000 BFGS: 1205 17:17:35 -624.418914 0.0000 BFGS: 1206 17:17:35 -624.418914 0.0000 BFGS: 1207 17:17:36 -624.418914 0.0000 BFGS: 1208 17:17:36 -624.418914 0.0000 BFGS: 1209 17:17:37 -624.418914 0.0000 BFGS: 1210 17:17:38 -624.418914 0.0000 BFGS: 1211 17:17:38 -624.418914 0.0000 BFGS: 1212 17:17:39 -624.418914 0.0000 BFGS: 1213 17:17:39 -624.418914 0.0000 BFGS: 1214 17:17:40 -624.418914 0.0000 BFGS: 1215 17:17:40 -624.418914 0.0000 BFGS: 1216 17:17:41 -624.418914 0.0000 BFGS: 1217 17:17:41 -624.418914 0.0000 BFGS: 1218 17:17:41 -624.418914 0.0000 BFGS: 1219 17:17:42 -624.418914 0.0000 BFGS: 1220 17:17:42 -624.418914 0.0000 BFGS: 1221 17:17:43 -624.418914 0.0000 BFGS: 1222 17:17:43 -624.418914 0.0000 BFGS: 1223 17:17:44 -624.418914 0.0000 BFGS: 1224 17:17:44 -624.418914 0.0000 BFGS: 1225 17:17:45 -624.418914 0.0000 BFGS: 1226 17:17:46 -624.418914 0.0000 BFGS: 1227 17:17:46 -624.418914 0.0000 BFGS: 1228 17:17:47 -624.418914 0.0000 BFGS: 1229 17:17:48 -624.418914 0.0000 BFGS: 1230 17:17:48 -624.418914 0.0000 BFGS: 1231 17:17:48 -624.418914 0.0000 BFGS: 1232 17:17:48 -624.418914 0.0000 BFGS: 1233 17:17:49 -624.418914 0.0000 BFGS: 1234 17:17:49 -624.418914 0.0000 BFGS: 1235 17:17:49 -624.418914 0.0000 BFGS: 1236 17:17:49 -624.418914 0.0000 BFGS: 1237 17:17:50 -624.418914 0.0000 BFGS: 1238 17:17:50 -624.418914 0.0000 BFGS: 1239 17:17:50 -624.418914 0.0000 BFGS: 1240 17:17:50 -624.418914 0.0000 BFGS: 1241 17:17:51 -624.418914 0.0000 BFGS: 1242 17:17:51 -624.418914 0.0000 BFGS: 1243 17:17:52 -624.418914 0.0000 BFGS: 1244 17:17:52 -624.418914 0.0000 BFGS: 1245 17:17:53 -624.418914 0.0000 BFGS: 1246 17:17:53 -624.418914 0.0000 BFGS: 1247 17:17:53 -624.418914 0.0000 BFGS: 1248 17:17:54 -624.418914 0.0000 BFGS: 1249 17:17:55 -624.418914 0.0000 BFGS: 1250 17:17:55 -624.418914 0.0000 BFGS: 1251 17:17:55 -624.418914 0.0000 BFGS: 1252 17:17:56 -624.418914 0.0000 BFGS: 1253 17:17:56 -624.418914 0.0000 BFGS: 1254 17:17:57 -624.418914 0.0000 BFGS: 1255 17:17:58 -624.418914 0.0000 BFGS: 1256 17:17:58 -624.418914 0.0000 BFGS: 1257 17:17:59 -624.418914 0.0000 BFGS: 1258 17:18:00 -624.418914 0.0000 BFGS: 1259 17:18:00 -624.418914 0.0000 BFGS: 1260 17:18:01 -624.418914 0.0000 BFGS: 1261 17:18:01 -624.418914 0.0000 BFGS: 1262 17:18:02 -624.418914 0.0000 BFGS: 1263 17:18:02 -624.418914 0.0000 BFGS: 1264 17:18:03 -624.418914 0.0000 BFGS: 1265 17:18:04 -624.418914 0.0000 BFGS: 1266 17:18:04 -624.418914 0.0000 BFGS: 1267 17:18:05 -624.418914 0.0000 BFGS: 1268 17:18:05 -624.418914 0.0000 BFGS: 1269 17:18:06 -624.418914 0.0000 BFGS: 1270 17:18:06 -624.418914 0.0000 BFGS: 1271 17:18:06 -624.418914 0.0000 BFGS: 1272 17:18:07 -624.418914 0.0000 BFGS: 1273 17:18:07 -624.418914 0.0000 BFGS: 1274 17:18:07 -624.418914 0.0000 BFGS: 1275 17:18:07 -624.418914 0.0000 BFGS: 1276 17:18:07 -624.418914 0.0000 BFGS: 1277 17:18:07 -624.418914 0.0000 BFGS: 1278 17:18:07 -624.418914 0.0000 BFGS: 1279 17:18:07 -624.418914 0.0000 BFGS: 1280 17:18:07 -624.418914 0.0000 BFGS: 1281 17:18:07 -624.418914 0.0000 BFGS: 1282 17:18:07 -624.418914 0.0000 BFGS: 1283 17:18:07 -624.418914 0.0000 BFGS: 1284 17:18:08 -624.418914 0.0000 BFGS: 1285 17:18:08 -624.418914 0.0000 BFGS: 1286 17:18:08 -624.418914 0.0000 BFGS: 1287 17:18:09 -624.418914 0.0000 BFGS: 1288 17:18:09 -624.418914 0.0000 BFGS: 1289 17:18:09 -624.418914 0.0000 BFGS: 1290 17:18:09 -624.418914 0.0000 BFGS: 1291 17:18:09 -624.418914 0.0000 BFGS: 1292 17:18:09 -624.418914 0.0000 BFGS: 1293 17:18:09 -624.418914 0.0000 BFGS: 1294 17:18:10 -624.418914 0.0000 BFGS: 1295 17:18:10 -624.418914 0.0000 BFGS: 1296 17:18:10 -624.418914 0.0000 BFGS: 1297 17:18:10 -624.418914 0.0000 BFGS: 1298 17:18:10 -624.418914 0.0000 BFGS: 1299 17:18:11 -624.418914 0.0000 BFGS: 1300 17:18:11 -624.418914 0.0000 BFGS: 1301 17:18:12 -624.418914 0.0000 BFGS: 1302 17:18:12 -624.418914 0.0000 BFGS: 1303 17:18:12 -624.418914 0.0000 BFGS: 1304 17:18:13 -624.418914 0.0000 BFGS: 1305 17:18:13 -624.418914 0.0000 BFGS: 1306 17:18:14 -624.418914 0.0000 BFGS: 1307 17:18:14 -624.418914 0.0000 BFGS: 1308 17:18:14 -624.418914 0.0000 BFGS: 1309 17:18:15 -624.418914 0.0000 BFGS: 1310 17:18:15 -624.418914 0.0000 BFGS: 1311 17:18:15 -624.418914 0.0000 BFGS: 1312 17:18:16 -624.418914 0.0000 BFGS: 1313 17:18:16 -624.418914 0.0000 BFGS: 1314 17:18:16 -624.418914 0.0000 BFGS: 1315 17:18:17 -624.418914 0.0000 BFGS: 1316 17:18:17 -624.418914 0.0000 BFGS: 1317 17:18:17 -624.418914 0.0000 BFGS: 1318 17:18:18 -624.418914 0.0000 BFGS: 1319 17:18:18 -624.418914 0.0000 BFGS: 1320 17:18:18 -624.418914 0.0000 BFGS: 1321 17:18:19 -624.418914 0.0000 BFGS: 1322 17:18:19 -624.418914 0.0000 BFGS: 1323 17:18:19 -624.418914 0.0000 BFGS: 1324 17:18:20 -624.418914 0.0000 BFGS: 1325 17:18:20 -624.418914 0.0000 BFGS: 1326 17:18:21 -624.418914 0.0000 BFGS: 1327 17:18:21 -624.418914 0.0000 BFGS: 1328 17:18:21 -624.418914 0.0000 BFGS: 1329 17:18:22 -624.418914 0.0000 BFGS: 1330 17:18:22 -624.418914 0.0000 BFGS: 1331 17:18:23 -624.418914 0.0000 BFGS: 1332 17:18:23 -624.418914 0.0000 BFGS: 1333 17:18:23 -624.418914 0.0000 BFGS: 1334 17:18:24 -624.418914 0.0000 BFGS: 1335 17:18:24 -624.418914 0.0000 BFGS: 1336 17:18:24 -624.418914 0.0000 BFGS: 1337 17:18:25 -624.418914 0.0000 BFGS: 1338 17:18:25 -624.418914 0.0000 BFGS: 1339 17:18:26 -624.418914 0.0000 BFGS: 1340 17:18:26 -624.418914 0.0000 BFGS: 1341 17:18:26 -624.418914 0.0000 BFGS: 1342 17:18:27 -624.418914 0.0000 BFGS: 1343 17:18:27 -624.418914 0.0000 BFGS: 1344 17:18:28 -624.418914 0.0000 BFGS: 1345 17:18:28 -624.418914 0.0000 BFGS: 1346 17:18:28 -624.418914 0.0000 BFGS: 1347 17:18:29 -624.418914 0.0000 BFGS: 1348 17:18:29 -624.418914 0.0000 BFGS: 1349 17:18:30 -624.418914 0.0000 BFGS: 1350 17:18:30 -624.418914 0.0000 BFGS: 1351 17:18:31 -624.418914 0.0000 BFGS: 1352 17:18:31 -624.418914 0.0000 BFGS: 1353 17:18:32 -624.418914 0.0000 BFGS: 1354 17:18:32 -624.418914 0.0000 BFGS: 1355 17:18:32 -624.418914 0.0000 BFGS: 1356 17:18:33 -624.418914 0.0000 BFGS: 1357 17:18:33 -624.418914 0.0000 BFGS: 1358 17:18:34 -624.418914 0.0000 BFGS: 1359 17:18:34 -624.418914 0.0000 BFGS: 1360 17:18:35 -624.418914 0.0000 BFGS: 1361 17:18:35 -624.418914 0.0000 BFGS: 1362 17:18:36 -624.418914 0.0000 BFGS: 1363 17:18:36 -624.418914 0.0000 BFGS: 1364 17:18:37 -624.418914 0.0000 BFGS: 1365 17:18:37 -624.418914 0.0000 BFGS: 1366 17:18:38 -624.418914 0.0000 BFGS: 1367 17:18:38 -624.418914 0.0000 BFGS: 1368 17:18:38 -624.418914 0.0000 BFGS: 1369 17:18:39 -624.418914 0.0000 BFGS: 1370 17:18:39 -624.418914 0.0000 BFGS: 1371 17:18:39 -624.418914 0.0000 BFGS: 1372 17:18:40 -624.418914 0.0000 BFGS: 1373 17:18:40 -624.418914 0.0000 BFGS: 1374 17:18:40 -624.418914 0.0000 BFGS: 1375 17:18:41 -624.418914 0.0000 BFGS: 1376 17:18:41 -624.418914 0.0000 BFGS: 1377 17:18:41 -624.418914 0.0000 BFGS: 1378 17:18:42 -624.418914 0.0000 BFGS: 1379 17:18:42 -624.418914 0.0000 BFGS: 1380 17:18:43 -624.418914 0.0000 BFGS: 1381 17:18:43 -624.418914 0.0000 BFGS: 1382 17:18:43 -624.418914 0.0000 BFGS: 1383 17:18:44 -624.418914 0.0000 BFGS: 1384 17:18:44 -624.418914 0.0000 BFGS: 1385 17:18:45 -624.418914 0.0000 BFGS: 1386 17:18:45 -624.418914 0.0000 BFGS: 1387 17:18:45 -624.418914 0.0000 BFGS: 1388 17:18:46 -624.418914 0.0000 BFGS: 1389 17:18:46 -624.418914 0.0000 BFGS: 1390 17:18:46 -624.418914 0.0000 BFGS: 1391 17:18:47 -624.418914 0.0000 BFGS: 1392 17:18:47 -624.418914 0.0000 BFGS: 1393 17:18:48 -624.418914 0.0000 BFGS: 1394 17:18:48 -624.418914 0.0000 BFGS: 1395 17:18:48 -624.418914 0.0000 BFGS: 1396 17:18:49 -624.418914 0.0000 BFGS: 1397 17:18:49 -624.418914 0.0000 BFGS: 1398 17:18:49 -624.418914 0.0000 BFGS: 1399 17:18:50 -624.418914 0.0000 BFGS: 1400 17:18:50 -624.418914 0.0000 BFGS: 1401 17:18:50 -624.418914 0.0000 BFGS: 1402 17:18:51 -624.418914 0.0000 BFGS: 1403 17:18:51 -624.418914 0.0000 BFGS: 1404 17:18:51 -624.418914 0.0000 BFGS: 1405 17:18:52 -624.418914 0.0000 BFGS: 1406 17:18:52 -624.418914 0.0000 BFGS: 1407 17:18:52 -624.418914 0.0000 BFGS: 1408 17:18:53 -624.418914 0.0000 BFGS: 1409 17:18:53 -624.418914 0.0000 BFGS: 1410 17:18:53 -624.418914 0.0000 BFGS: 1411 17:18:54 -624.418914 0.0000 BFGS: 1412 17:18:54 -624.418914 0.0000 BFGS: 1413 17:18:55 -624.418914 0.0000 BFGS: 1414 17:18:55 -624.418914 0.0000 BFGS: 1415 17:18:55 -624.418914 0.0000 BFGS: 1416 17:18:56 -624.418914 0.0000 BFGS: 1417 17:18:56 -624.418914 0.0000 BFGS: 1418 17:18:56 -624.418914 0.0000 BFGS: 1419 17:18:57 -624.418914 0.0000 BFGS: 1420 17:18:57 -624.418914 0.0000 BFGS: 1421 17:18:57 -624.418914 0.0000 BFGS: 1422 17:18:58 -624.418914 0.0000 BFGS: 1423 17:18:58 -624.418914 0.0000 BFGS: 1424 17:18:59 -624.418914 0.0000 BFGS: 1425 17:18:59 -624.418914 0.0000 BFGS: 1426 17:18:59 -624.418914 0.0000 BFGS: 1427 17:19:00 -624.418914 0.0000 BFGS: 1428 17:19:00 -624.418914 0.0000 Minimization converged after 1428 steps. Maximum force component: 7.416934026879113e-09 eV/Angstrom Maximum stress component: 5.898082846382928e-11 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 = [[0.00000000e+00 5.00000000e-01 1.59778857e-01] [5.00000000e-01 1.00000000e+00 1.59778857e-01] [5.00000000e-01 1.00000000e+00 8.40221143e-01] [0.00000000e+00 5.00000000e-01 8.40221143e-01] [9.02703946e-01 4.02703946e-01 0.00000000e+00] [9.72960543e-02 5.97296054e-01 0.00000000e+00] [5.97296054e-01 9.02703946e-01 0.00000000e+00] [4.02703946e-01 9.72960543e-02 3.31704320e-34] [3.23411323e-01 4.05844249e-02 5.00000000e-01] [6.76588677e-01 9.59415575e-01 5.00000000e-01] [9.59415575e-01 3.23411323e-01 5.00000000e-01] [4.05844249e-02 6.76588677e-01 5.00000000e-01] [1.76588677e-01 5.40584425e-01 5.00000000e-01] [8.23411323e-01 4.59415575e-01 5.00000000e-01] [5.40584425e-01 8.23411323e-01 5.00000000e-01] [4.59415575e-01 1.76588677e-01 5.00000000e-01] [5.01109354e-02 1.09419742e-01 5.00000000e-01] [9.49889065e-01 8.90580258e-01 5.00000000e-01] [8.90580258e-01 5.01109354e-02 5.00000000e-01] [1.09419742e-01 9.49889065e-01 5.00000000e-01] [4.49889065e-01 6.09419742e-01 5.00000000e-01] [5.50110935e-01 3.90580258e-01 5.00000000e-01] [6.09419742e-01 5.50110935e-01 5.00000000e-01] [3.90580258e-01 4.49889065e-01 5.00000000e-01] [8.23599304e-01 3.23599304e-01 3.47873417e-01] [1.76400696e-01 6.76400696e-01 3.47873417e-01] [6.76400696e-01 8.23599304e-01 3.47873417e-01] [3.23599304e-01 1.76400696e-01 3.47873417e-01] [6.76400696e-01 8.23599304e-01 6.52126583e-01] [3.23599304e-01 1.76400696e-01 6.52126583e-01] [8.23599304e-01 3.23599304e-01 6.52126583e-01] [1.76400696e-01 6.76400696e-01 6.52126583e-01] [3.43179142e-01 3.47078036e-02 2.29787509e-01] [6.56820858e-01 9.65292196e-01 2.29787509e-01] [9.65292196e-01 3.43179142e-01 2.29787509e-01] [3.47078036e-02 6.56820858e-01 2.29787509e-01] [1.56820858e-01 5.34707804e-01 7.70212491e-01] [8.43179142e-01 4.65292196e-01 7.70212491e-01] [5.34707804e-01 8.43179142e-01 7.70212491e-01] [4.65292196e-01 1.56820858e-01 7.70212491e-01] [6.56820858e-01 9.65292196e-01 7.70212491e-01] [3.43179142e-01 3.47078036e-02 7.70212491e-01] [3.47078036e-02 6.56820858e-01 7.70212491e-01] [9.65292196e-01 3.43179142e-01 7.70212491e-01] [8.43179142e-01 4.65292196e-01 2.29787509e-01] [1.56820858e-01 5.34707804e-01 2.29787509e-01] [4.65292196e-01 1.56820858e-01 2.29787509e-01] [5.34707804e-01 8.43179142e-01 2.29787509e-01] [1.89471911e-01 6.92552306e-02 3.64028349e-01] [8.10528089e-01 9.30744769e-01 3.64028349e-01] [9.30744769e-01 1.89471911e-01 3.64028349e-01] [6.92552306e-02 8.10528089e-01 3.64028349e-01] [3.10528089e-01 5.69255231e-01 6.35971651e-01] [6.89471911e-01 4.30744769e-01 6.35971651e-01] [5.69255231e-01 6.89471911e-01 6.35971651e-01] [4.30744769e-01 3.10528089e-01 6.35971651e-01] [8.10528089e-01 9.30744769e-01 6.35971651e-01] [1.89471911e-01 6.92552306e-02 6.35971651e-01] [6.92552306e-02 8.10528089e-01 6.35971651e-01] [9.30744769e-01 1.89471911e-01 6.35971651e-01] [6.89471911e-01 4.30744769e-01 3.64028349e-01] [3.10528089e-01 5.69255231e-01 3.64028349e-01] [4.30744769e-01 3.10528089e-01 3.64028349e-01] [5.69255231e-01 6.89471911e-01 3.64028349e-01] [1.33717035e-01 4.97512633e-02 5.00000000e-01] [8.66282965e-01 9.50248737e-01 5.00000000e-01] [9.50248737e-01 1.33717035e-01 5.00000000e-01] [4.97512633e-02 8.66282965e-01 5.00000000e-01] [3.66282965e-01 5.49751263e-01 5.00000000e-01] [6.33717035e-01 4.50248737e-01 5.00000000e-01] [5.49751263e-01 6.33717035e-01 5.00000000e-01] [4.50248737e-01 3.66282965e-01 5.00000000e-01] [9.27440347e-01 4.27440347e-01 1.53653770e-01] [7.25596534e-02 5.72559653e-01 1.53653770e-01] [5.72559653e-01 9.27440347e-01 1.53653770e-01] [4.27440347e-01 7.25596534e-02 1.53653770e-01] [5.72559653e-01 9.27440347e-01 8.46346230e-01] [4.27440347e-01 7.25596534e-02 8.46346230e-01] [9.27440347e-01 4.27440347e-01 8.46346230e-01] [7.25596534e-02 5.72559653e-01 8.46346230e-01] [2.92137003e-01 7.74188156e-02 3.54070804e-01] [7.07862997e-01 9.22581184e-01 3.54070804e-01] [9.22581184e-01 2.92137003e-01 3.54070804e-01] [7.74188156e-02 7.07862997e-01 3.54070804e-01] [2.07862997e-01 5.77418816e-01 6.45929196e-01] [7.92137003e-01 4.22581184e-01 6.45929196e-01] [5.77418816e-01 7.92137003e-01 6.45929196e-01] [4.22581184e-01 2.07862997e-01 6.45929196e-01] [7.07862997e-01 9.22581184e-01 6.45929196e-01] [2.92137003e-01 7.74188156e-02 6.45929196e-01] [7.74188156e-02 7.07862997e-01 6.45929196e-01] [9.22581184e-01 2.92137003e-01 6.45929196e-01] [7.92137003e-01 4.22581184e-01 3.54070804e-01] [2.07862997e-01 5.77418816e-01 3.54070804e-01] [4.22581184e-01 2.07862997e-01 3.54070804e-01] [5.77418816e-01 7.92137003e-01 3.54070804e-01]] cellpar = Cell([[15.615772556723595, 6.51693802740107e-37, 9.903422684484776e-31], [3.5134893265387424e-35, 15.61577255672359, -1.1637447694849454e-17], [-3.1767411271216563e-31, -7.318633033079464e-18, 9.870480145535783]]) forces = [[-4.03658260e-25 -2.00972434e-25 -1.15540697e-09] [ 4.03658260e-25 8.56695876e-28 -1.15540697e-09] [-4.03658260e-25 -8.56695876e-28 1.15540697e-09] [ 4.03658260e-25 2.00972434e-25 1.15540697e-09] [-1.05977946e-10 -1.05977946e-10 7.89786604e-29] [ 1.05977946e-10 1.05977946e-10 -7.89786604e-29] [ 1.05977946e-10 -1.05977946e-10 7.89786604e-29] [-1.05977946e-10 1.05977946e-10 -7.89786604e-29] [ 3.27053948e-10 -7.29720164e-10 5.43814288e-28] [-3.27053948e-10 7.29720164e-10 -5.43814288e-28] [ 7.29720164e-10 3.27053948e-10 -2.43732624e-28] [-7.29720164e-10 -3.27053948e-10 2.43732624e-28] [-3.27053948e-10 -7.29720164e-10 5.43814288e-28] [ 3.27053948e-10 7.29720164e-10 -5.43814288e-28] [-7.29720164e-10 3.27053948e-10 -2.43732624e-28] [ 7.29720164e-10 -3.27053948e-10 2.43732624e-28] [ 1.09735726e-09 -1.17356008e-09 8.74580110e-28] [-1.09735726e-09 1.17356008e-09 -8.74580110e-28] [ 1.17356008e-09 1.09735726e-09 -8.17790962e-28] [-1.17356008e-09 -1.09735726e-09 8.17790962e-28] [-1.09735726e-09 -1.17356008e-09 8.74580110e-28] [ 1.09735726e-09 1.17356008e-09 -8.74580110e-28] [-1.17356008e-09 1.09735726e-09 -8.17790962e-28] [ 1.17356008e-09 -1.09735726e-09 8.17790962e-28] [ 3.13467939e-10 3.13467939e-10 -2.04478354e-09] [-3.13467939e-10 -3.13467939e-10 -2.04478354e-09] [-3.13467939e-10 3.13467939e-10 -2.04478354e-09] [ 3.13467939e-10 -3.13467939e-10 -2.04478354e-09] [-3.13467939e-10 3.13467939e-10 2.04478354e-09] [ 3.13467939e-10 -3.13467939e-10 2.04478354e-09] [ 3.13467939e-10 3.13467939e-10 2.04478354e-09] [-3.13467939e-10 -3.13467939e-10 2.04478354e-09] [-8.13804704e-10 6.62685347e-10 1.57469112e-10] [ 8.13804704e-10 -6.62685347e-10 1.57469112e-10] [-6.62685347e-10 -8.13804704e-10 1.57469112e-10] [ 6.62685347e-10 8.13804704e-10 1.57469112e-10] [ 8.13804704e-10 6.62685347e-10 -1.57469112e-10] [-8.13804704e-10 -6.62685347e-10 -1.57469112e-10] [ 6.62685347e-10 -8.13804704e-10 -1.57469112e-10] [-6.62685347e-10 8.13804704e-10 -1.57469112e-10] [ 8.13804704e-10 -6.62685347e-10 -1.57469112e-10] [-8.13804704e-10 6.62685347e-10 -1.57469112e-10] [ 6.62685347e-10 8.13804704e-10 -1.57469112e-10] [-6.62685347e-10 -8.13804704e-10 -1.57469112e-10] [-8.13804704e-10 -6.62685347e-10 1.57469112e-10] [ 8.13804704e-10 6.62685347e-10 1.57469112e-10] [-6.62685347e-10 8.13804704e-10 1.57469112e-10] [ 6.62685347e-10 -8.13804704e-10 1.57469112e-10] [-6.54313534e-11 -2.80211904e-10 -1.01155584e-09] [ 6.54313534e-11 2.80211904e-10 -1.01155584e-09] [ 2.80211904e-10 -6.54313534e-11 -1.01155584e-09] [-2.80211904e-10 6.54313534e-11 -1.01155584e-09] [ 6.54313534e-11 -2.80211904e-10 1.01155584e-09] [-6.54313534e-11 2.80211904e-10 1.01155584e-09] [-2.80211904e-10 -6.54313534e-11 1.01155584e-09] [ 2.80211904e-10 6.54313534e-11 1.01155584e-09] [ 6.54313534e-11 2.80211904e-10 1.01155584e-09] [-6.54313534e-11 -2.80211904e-10 1.01155584e-09] [-2.80211904e-10 6.54313534e-11 1.01155584e-09] [ 2.80211904e-10 -6.54313534e-11 1.01155584e-09] [-6.54313534e-11 2.80211904e-10 -1.01155584e-09] [ 6.54313534e-11 -2.80211904e-10 -1.01155584e-09] [ 2.80211904e-10 6.54313534e-11 -1.01155584e-09] [-2.80211904e-10 -6.54313534e-11 -1.01155584e-09] [-7.19255152e-09 6.92521407e-11 -5.16092408e-29] [ 7.19255152e-09 -6.92521407e-11 5.16092408e-29] [-6.92521407e-11 -7.19255152e-09 5.36015377e-27] [ 6.92521407e-11 7.19255152e-09 -5.36015377e-27] [ 7.19255152e-09 6.92521407e-11 -5.16092408e-29] [-7.19255152e-09 -6.92521407e-11 5.16092408e-29] [ 6.92521407e-11 -7.19255152e-09 5.36015377e-27] [-6.92521407e-11 7.19255152e-09 -5.36015377e-27] [-9.75650300e-10 -9.75650300e-10 4.26504124e-09] [ 9.75650300e-10 9.75650300e-10 4.26504124e-09] [ 9.75650300e-10 -9.75650300e-10 4.26504124e-09] [-9.75650300e-10 9.75650300e-10 4.26504124e-09] [ 9.75650300e-10 -9.75650300e-10 -4.26504124e-09] [-9.75650300e-10 9.75650300e-10 -4.26504124e-09] [-9.75650300e-10 -9.75650300e-10 -4.26504124e-09] [ 9.75650300e-10 9.75650300e-10 -4.26504124e-09] [ 5.91480807e-09 2.18534554e-09 -7.41693403e-09] [-5.91480807e-09 -2.18534554e-09 -7.41693403e-09] [-2.18534554e-09 5.91480807e-09 -7.41693403e-09] [ 2.18534554e-09 -5.91480807e-09 -7.41693403e-09] [-5.91480807e-09 2.18534554e-09 7.41693403e-09] [ 5.91480807e-09 -2.18534554e-09 7.41693403e-09] [ 2.18534554e-09 5.91480807e-09 7.41693403e-09] [-2.18534554e-09 -5.91480807e-09 7.41693403e-09] [-5.91480807e-09 -2.18534554e-09 7.41693403e-09] [ 5.91480807e-09 2.18534554e-09 7.41693403e-09] [ 2.18534554e-09 -5.91480807e-09 7.41693403e-09] [-2.18534554e-09 5.91480807e-09 7.41693403e-09] [ 5.91480807e-09 -2.18534554e-09 -7.41693403e-09] [-5.91480807e-09 2.18534554e-09 -7.41693403e-09] [-2.18534554e-09 -5.91480807e-09 -7.41693403e-09] [ 2.18534554e-09 5.91480807e-09 -7.41693403e-09]] stress = [ 6.25471172e-12 6.25471172e-12 -5.89808285e-11 3.04039663e-27 -4.09438490e-32 2.87325189e-48] energy per atom = -6.408357069488669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0