element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 11:23:47 -37.730558 1.8243 BFGS: 1 11:23:47 -38.510731 1.7778 BFGS: 2 11:23:48 -39.538617 1.5682 BFGS: 3 11:23:48 -40.164184 1.2256 BFGS: 4 11:23:48 -40.512475 0.7922 BFGS: 5 11:23:48 -40.717540 0.7215 BFGS: 6 11:23:48 -40.912885 0.7822 BFGS: 7 11:23:48 -41.181583 0.8376 BFGS: 8 11:23:48 -41.404568 0.8613 BFGS: 9 11:23:48 -41.590022 0.8632 BFGS: 10 11:23:49 -41.749638 0.8552 BFGS: 11 11:23:49 -41.896256 0.8439 BFGS: 12 11:23:50 -42.038478 0.8307 BFGS: 13 11:23:50 -42.179360 0.8169 BFGS: 14 11:23:50 -42.317822 0.8036 BFGS: 15 11:23:51 -42.450862 0.7918 BFGS: 16 11:23:51 -42.575885 0.7814 BFGS: 17 11:23:51 -42.692392 0.7726 BFGS: 18 11:23:51 -42.800950 0.7652 BFGS: 19 11:23:51 -42.903390 0.7587 BFGS: 20 11:23:51 -43.001462 0.7527 BFGS: 21 11:23:51 -43.096501 0.7464 BFGS: 22 11:23:51 -43.189450 0.7392 BFGS: 23 11:23:51 -43.280929 0.7318 BFGS: 24 11:23:51 -43.371090 0.7242 BFGS: 25 11:23:51 -43.460311 0.7161 BFGS: 26 11:23:52 -43.548721 0.7257 BFGS: 27 11:23:52 -43.636210 0.7354 BFGS: 28 11:23:52 -43.722679 0.7446 BFGS: 29 11:23:52 -43.808025 0.7532 BFGS: 30 11:23:52 -43.892174 0.7610 BFGS: 31 11:23:52 -43.975072 0.7677 BFGS: 32 11:23:52 -44.056766 0.7731 BFGS: 33 11:23:52 -44.137414 0.7772 BFGS: 34 11:23:53 -44.217290 0.7798 BFGS: 35 11:23:53 -44.296694 0.7807 BFGS: 36 11:23:53 -44.375952 0.7798 BFGS: 37 11:23:53 -44.455541 0.7774 BFGS: 38 11:23:53 -44.535801 0.7732 BFGS: 39 11:23:53 -44.616886 0.7673 BFGS: 40 11:23:53 -44.698936 0.7599 BFGS: 41 11:23:53 -44.781957 0.7511 BFGS: 42 11:23:53 -44.865824 0.7412 BFGS: 43 11:23:53 -44.950409 0.7303 BFGS: 44 11:23:53 -45.035489 0.7185 BFGS: 45 11:23:54 -45.120770 0.7059 BFGS: 46 11:23:54 -45.205939 0.6925 BFGS: 47 11:23:54 -45.290921 0.6841 BFGS: 48 11:23:54 -45.375452 0.6749 BFGS: 49 11:23:54 -45.459332 0.6636 BFGS: 50 11:23:54 -45.542374 0.6504 BFGS: 51 11:23:54 -45.624412 0.6358 BFGS: 52 11:23:54 -45.705305 0.6198 BFGS: 53 11:23:54 -45.784930 0.6029 BFGS: 54 11:23:54 -45.863186 0.5851 BFGS: 55 11:23:54 -45.939992 0.5667 BFGS: 56 11:23:54 -46.015282 0.5478 BFGS: 57 11:23:54 -46.089007 0.5285 BFGS: 58 11:23:55 -46.161132 0.5185 BFGS: 59 11:23:55 -46.231633 0.5085 BFGS: 60 11:23:55 -46.300498 0.4980 BFGS: 61 11:23:55 -46.367722 0.4870 BFGS: 62 11:23:55 -46.433299 0.4757 BFGS: 63 11:23:55 -46.497218 0.4641 BFGS: 64 11:23:55 -46.559518 0.4523 BFGS: 65 11:23:55 -46.620216 0.4403 BFGS: 66 11:23:55 -46.679332 0.4282 BFGS: 67 11:23:55 -46.736891 0.4161 BFGS: 68 11:23:55 -46.792903 0.4038 BFGS: 69 11:23:55 -46.847467 0.3915 BFGS: 70 11:23:55 -46.900638 0.3792 BFGS: 71 11:23:55 -46.952334 0.3669 BFGS: 72 11:23:56 -47.002557 0.3546 BFGS: 73 11:23:56 -47.051326 0.3423 BFGS: 74 11:23:56 -47.098660 0.3394 BFGS: 75 11:23:56 -47.144583 0.3453 BFGS: 76 11:23:56 -47.189114 0.3503 BFGS: 77 11:23:56 -47.232280 0.3546 BFGS: 78 11:23:56 -47.274105 0.3581 BFGS: 79 11:23:56 -47.314583 0.3608 BFGS: 80 11:23:56 -47.353860 0.3628 BFGS: 81 11:23:56 -47.391930 0.3640 BFGS: 82 11:23:56 -47.428790 0.3645 BFGS: 83 11:23:56 -47.464451 0.3642 BFGS: 84 11:23:56 -47.498924 0.3632 BFGS: 85 11:23:57 -47.532227 0.3613 BFGS: 86 11:23:57 -47.564376 0.3586 BFGS: 87 11:23:57 -47.595373 0.3551 BFGS: 88 11:23:57 -47.625222 0.3509 BFGS: 89 11:23:57 -47.653960 0.3459 BFGS: 90 11:23:57 -47.681622 0.3400 BFGS: 91 11:23:57 -47.708184 0.3331 BFGS: 92 11:23:57 -47.733640 0.3252 BFGS: 93 11:23:57 -47.757991 0.3163 BFGS: 94 11:23:57 -47.781234 0.3063 BFGS: 95 11:23:57 -47.803369 0.2951 BFGS: 96 11:23:57 -47.824394 0.2829 BFGS: 97 11:23:57 -47.844330 0.2702 BFGS: 98 11:23:57 -47.863236 0.2567 BFGS: 99 11:23:57 -47.881100 0.2417 BFGS: 100 11:23:57 -47.897937 0.2260 BFGS: 101 11:23:57 -47.913785 0.2167 BFGS: 102 11:23:57 -47.928645 0.2188 BFGS: 103 11:23:57 -47.942521 0.2208 BFGS: 104 11:23:57 -47.955429 0.2225 BFGS: 105 11:23:57 -47.967367 0.2236 BFGS: 106 11:23:58 -47.978465 0.2246 BFGS: 107 11:23:58 -47.988849 0.2254 BFGS: 108 11:23:58 -47.998704 0.2259 BFGS: 109 11:23:58 -48.008305 0.2259 BFGS: 110 11:23:58 -48.018086 0.2253 BFGS: 111 11:23:58 -48.028755 0.2238 BFGS: 112 11:23:58 -48.041606 0.2206 BFGS: 113 11:23:58 -48.059614 0.2136 BFGS: 114 11:23:58 -48.074370 0.2065 BFGS: 115 11:23:58 -48.085475 0.2012 BFGS: 116 11:23:58 -48.094798 0.1967 BFGS: 117 11:23:58 -48.102223 0.1924 BFGS: 118 11:23:58 -48.107539 0.1876 BFGS: 119 11:23:58 -48.111406 0.1845 BFGS: 120 11:23:58 -48.119232 0.1788 BFGS: 121 11:23:58 -48.125302 0.1747 BFGS: 122 11:23:58 -48.130932 0.1710 BFGS: 123 11:23:58 -48.136384 0.1676 BFGS: 124 11:23:58 -48.141742 0.1643 BFGS: 125 11:23:58 -48.147042 0.1611 BFGS: 126 11:23:58 -48.152303 0.1580 BFGS: 127 11:23:58 -48.157537 0.1550 BFGS: 128 11:23:58 -48.162755 0.1520 BFGS: 129 11:23:58 -48.167963 0.1491 BFGS: 130 11:23:59 -48.173169 0.1463 BFGS: 131 11:23:59 -48.178386 0.1436 BFGS: 132 11:23:59 -48.183618 0.1409 BFGS: 133 11:23:59 -48.188869 0.1383 BFGS: 134 11:23:59 -48.194140 0.1357 BFGS: 135 11:23:59 -48.199435 0.1332 BFGS: 136 11:23:59 -48.204757 0.1307 BFGS: 137 11:23:59 -48.210109 0.1282 BFGS: 138 11:23:59 -48.215493 0.1258 BFGS: 139 11:23:59 -48.220910 0.1234 BFGS: 140 11:23:59 -48.226362 0.1211 BFGS: 141 11:23:59 -48.231851 0.1187 BFGS: 142 11:23:59 -48.237376 0.1179 BFGS: 143 11:23:59 -48.242939 0.1188 BFGS: 144 11:23:59 -48.248540 0.1196 BFGS: 145 11:23:59 -48.254178 0.1203 BFGS: 146 11:23:59 -48.259855 0.1209 BFGS: 147 11:23:59 -48.265568 0.1214 BFGS: 148 11:23:59 -48.271318 0.1219 BFGS: 149 11:23:59 -48.277104 0.1223 BFGS: 150 11:23:59 -48.282925 0.1227 BFGS: 151 11:23:59 -48.288780 0.1229 BFGS: 152 11:23:59 -48.294668 0.1231 BFGS: 153 11:24:00 -48.300587 0.1233 BFGS: 154 11:24:00 -48.306536 0.1233 BFGS: 155 11:24:00 -48.312514 0.1233 BFGS: 156 11:24:00 -48.318520 0.1233 BFGS: 157 11:24:00 -48.324552 0.1232 BFGS: 158 11:24:00 -48.330608 0.1230 BFGS: 159 11:24:00 -48.336686 0.1227 BFGS: 160 11:24:00 -48.342785 0.1225 BFGS: 161 11:24:00 -48.348902 0.1221 BFGS: 162 11:24:00 -48.355035 0.1217 BFGS: 163 11:24:00 -48.361180 0.1212 BFGS: 164 11:24:00 -48.367349 0.1206 BFGS: 165 11:24:00 -48.373510 0.1199 BFGS: 166 11:24:00 -48.379599 0.1192 BFGS: 167 11:24:00 -48.385632 0.1186 BFGS: 168 11:24:00 -48.391620 0.1180 BFGS: 169 11:24:00 -48.397573 0.1175 BFGS: 170 11:24:00 -48.403500 0.1170 BFGS: 171 11:24:00 -48.409433 0.1165 BFGS: 172 11:24:00 -48.415447 0.1160 BFGS: 173 11:24:00 -48.421555 0.1156 BFGS: 174 11:24:01 -48.427759 0.1152 BFGS: 175 11:24:01 -48.434062 0.1147 BFGS: 176 11:24:01 -48.440465 0.1143 BFGS: 177 11:24:01 -48.446969 0.1140 BFGS: 178 11:24:01 -48.453577 0.1136 BFGS: 179 11:24:01 -48.460290 0.1132 BFGS: 180 11:24:01 -48.467109 0.1129 BFGS: 181 11:24:01 -48.474036 0.1126 BFGS: 182 11:24:01 -48.481073 0.1123 BFGS: 183 11:24:01 -48.488220 0.1120 BFGS: 184 11:24:01 -48.495478 0.1118 BFGS: 185 11:24:01 -48.502848 0.1116 BFGS: 186 11:24:01 -48.510332 0.1114 BFGS: 187 11:24:01 -48.517929 0.1112 BFGS: 188 11:24:01 -48.525640 0.1110 BFGS: 189 11:24:01 -48.533466 0.1109 BFGS: 190 11:24:01 -48.541405 0.1108 BFGS: 191 11:24:02 -48.549458 0.1107 BFGS: 192 11:24:02 -48.557625 0.1107 BFGS: 193 11:24:02 -48.565903 0.1107 BFGS: 194 11:24:02 -48.574293 0.1107 BFGS: 195 11:24:02 -48.582792 0.1107 BFGS: 196 11:24:02 -48.591398 0.1108 BFGS: 197 11:24:02 -48.600110 0.1109 BFGS: 198 11:24:02 -48.608923 0.1111 BFGS: 199 11:24:02 -48.617835 0.1113 BFGS: 200 11:24:02 -48.626842 0.1115 BFGS: 201 11:24:02 -48.635945 0.1117 BFGS: 202 11:24:02 -48.645147 0.1125 BFGS: 203 11:24:02 -48.654442 0.1134 BFGS: 204 11:24:02 -48.663824 0.1141 BFGS: 205 11:24:02 -48.673287 0.1148 BFGS: 206 11:24:02 -48.682822 0.1154 BFGS: 207 11:24:02 -48.692424 0.1160 BFGS: 208 11:24:02 -48.702083 0.1164 BFGS: 209 11:24:02 -48.711789 0.1168 BFGS: 210 11:24:02 -48.721528 0.1171 BFGS: 211 11:24:02 -48.731315 0.1173 BFGS: 212 11:24:02 -48.741138 0.1174 BFGS: 213 11:24:02 -48.750987 0.1173 BFGS: 214 11:24:02 -48.760852 0.1173 BFGS: 215 11:24:02 -48.770729 0.1178 BFGS: 216 11:24:02 -48.780616 0.1184 BFGS: 217 11:24:02 -48.790507 0.1190 BFGS: 218 11:24:03 -48.800400 0.1196 BFGS: 219 11:24:03 -48.810291 0.1202 BFGS: 220 11:24:03 -48.820175 0.1208 BFGS: 221 11:24:03 -48.830049 0.1214 BFGS: 222 11:24:03 -48.839909 0.1220 BFGS: 223 11:24:03 -48.849750 0.1226 BFGS: 224 11:24:03 -48.859569 0.1232 BFGS: 225 11:24:03 -48.869362 0.1238 BFGS: 226 11:24:03 -48.879125 0.1244 BFGS: 227 11:24:03 -48.888854 0.1249 BFGS: 228 11:24:03 -48.898546 0.1255 BFGS: 229 11:24:03 -48.908197 0.1260 BFGS: 230 11:24:03 -48.917804 0.1264 BFGS: 231 11:24:03 -48.927364 0.1269 BFGS: 232 11:24:03 -48.936874 0.1273 BFGS: 233 11:24:03 -48.946330 0.1276 BFGS: 234 11:24:03 -48.955731 0.1279 BFGS: 235 11:24:03 -48.965074 0.1282 BFGS: 236 11:24:03 -48.974357 0.1284 BFGS: 237 11:24:03 -48.983578 0.1286 BFGS: 238 11:24:03 -48.992735 0.1286 BFGS: 239 11:24:04 -49.001827 0.1286 BFGS: 240 11:24:04 -49.010852 0.1286 BFGS: 241 11:24:04 -49.019772 0.1285 BFGS: 242 11:24:04 -49.028596 0.1283 BFGS: 243 11:24:04 -49.037351 0.1278 BFGS: 244 11:24:04 -49.046031 0.1272 BFGS: 245 11:24:04 -49.054637 0.1264 BFGS: 246 11:24:04 -49.063170 0.1255 BFGS: 247 11:24:04 -49.071632 0.1244 BFGS: 248 11:24:04 -49.080026 0.1265 BFGS: 249 11:24:04 -49.088354 0.1304 BFGS: 250 11:24:04 -49.096618 0.1344 BFGS: 251 11:24:04 -49.104820 0.1383 BFGS: 252 11:24:04 -49.112960 0.1422 BFGS: 253 11:24:04 -49.121040 0.1460 BFGS: 254 11:24:04 -49.129058 0.1496 BFGS: 255 11:24:04 -49.137015 0.1529 BFGS: 256 11:24:04 -49.144906 0.1561 BFGS: 257 11:24:04 -49.152730 0.1589 BFGS: 258 11:24:04 -49.160480 0.1613 BFGS: 259 11:24:05 -49.168149 0.1633 BFGS: 260 11:24:05 -49.175727 0.1648 BFGS: 261 11:24:05 -49.183204 0.1656 BFGS: 262 11:24:05 -49.190563 0.1659 BFGS: 263 11:24:05 -49.197787 0.1653 BFGS: 264 11:24:05 -49.204851 0.1639 BFGS: 265 11:24:05 -49.211726 0.1614 BFGS: 266 11:24:05 -49.218377 0.1578 BFGS: 267 11:24:05 -49.224758 0.1527 BFGS: 268 11:24:05 -49.230813 0.1460 BFGS: 269 11:24:05 -49.236467 0.1370 BFGS: 270 11:24:05 -49.241617 0.1250 BFGS: 271 11:24:05 -49.246112 0.1084 BFGS: 272 11:24:05 -49.249503 0.0841 BFGS: 273 11:24:05 -49.250991 0.0643 BFGS: 274 11:24:05 -49.252345 0.0449 BFGS: 275 11:24:05 -49.253541 0.0286 BFGS: 276 11:24:05 -49.254151 0.0260 BFGS: 277 11:24:05 -49.254345 0.0260 BFGS: 278 11:24:05 -49.254640 0.0253 BFGS: 279 11:24:05 -49.255221 0.0238 BFGS: 280 11:24:05 -49.256469 0.0206 BFGS: 281 11:24:05 -49.257487 0.0185 BFGS: 282 11:24:05 -49.258476 0.0168 BFGS: 283 11:24:05 -49.259439 0.0153 BFGS: 284 11:24:05 -49.260362 0.0160 BFGS: 285 11:24:05 -49.261236 0.0187 BFGS: 286 11:24:05 -49.262057 0.0211 BFGS: 287 11:24:05 -49.262820 0.0231 BFGS: 288 11:24:05 -49.263526 0.0247 BFGS: 289 11:24:05 -49.264173 0.0260 BFGS: 290 11:24:05 -49.264762 0.0269 BFGS: 291 11:24:05 -49.265293 0.0274 BFGS: 292 11:24:05 -49.265766 0.0274 BFGS: 293 11:24:05 -49.266181 0.0269 BFGS: 294 11:24:05 -49.266538 0.0258 BFGS: 295 11:24:06 -49.266827 0.0240 BFGS: 296 11:24:06 -49.267046 0.0210 BFGS: 297 11:24:06 -49.267205 0.0162 BFGS: 298 11:24:06 -49.267294 0.0108 BFGS: 299 11:24:06 -49.267368 0.0059 BFGS: 300 11:24:06 -49.267421 0.0021 BFGS: 301 11:24:06 -49.267431 0.0008 BFGS: 302 11:24:06 -49.267432 0.0004 BFGS: 303 11:24:06 -49.267432 0.0003 BFGS: 304 11:24:06 -49.267432 0.0001 BFGS: 305 11:24:06 -49.267432 0.0000 BFGS: 306 11:24:06 -49.267432 0.0000 BFGS: 307 11:24:06 -49.267432 0.0000 BFGS: 308 11:24:06 -49.267432 0.0000 BFGS: 309 11:24:06 -49.267432 0.0000 BFGS: 310 11:24:06 -49.267432 0.0000 BFGS: 311 11:24:06 -49.267432 0.0000 BFGS: 312 11:24:06 -49.267432 0.0000 BFGS: 313 11:24:06 -49.267432 0.0000 Minimization converged after 313 steps. Maximum force component: 6.945778734632987e-09 eV/Angstrom Maximum stress component: 1.3043127489198897e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.31596209e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.31596209e-01 0.00000000e+00] [3.68403791e-01 3.68403791e-01 0.00000000e+00] [3.68403791e-01 2.21023138e-33 1.81554193e-34] [1.00000000e+00 3.68403791e-01 0.00000000e+00] [6.31596209e-01 6.31596209e-01 1.68333564e-34] [7.92360421e-01 2.07639579e-01 0.00000000e+00] [7.92360421e-01 5.84720841e-01 0.00000000e+00] [4.15279159e-01 2.07639579e-01 0.00000000e+00] [2.07639579e-01 7.92360421e-01 0.00000000e+00] [2.07639579e-01 4.15279159e-01 0.00000000e+00] [5.84720841e-01 7.92360421e-01 2.96285975e-35] [4.20328201e-01 5.79671799e-01 6.38368999e-36] [4.20328201e-01 8.40656403e-01 1.71868846e-35] [1.59343597e-01 5.79671799e-01 1.00081415e-36] [5.79671799e-01 4.20328201e-01 2.17484248e-36] [5.79671799e-01 1.59343597e-01 0.00000000e+00] [8.40656403e-01 4.20328201e-01 1.29808262e-35] [7.66016607e-01 2.33983393e-01 5.00000000e-01] [7.66016607e-01 5.32033213e-01 5.00000000e-01] [4.67966787e-01 2.33983393e-01 5.00000000e-01] [2.33983393e-01 7.66016607e-01 5.00000000e-01] [2.33983393e-01 4.67966787e-01 5.00000000e-01] [5.32033213e-01 7.66016607e-01 5.00000000e-01] [6.69087081e-01 1.24870191e-01 7.13451873e-02] [8.75129809e-01 5.44216889e-01 7.13451873e-02] [4.55783111e-01 3.30912919e-01 7.13451873e-02] [3.30912919e-01 8.75129809e-01 7.13451873e-02] [1.24870191e-01 4.55783111e-01 7.13451873e-02] [5.44216889e-01 6.69087081e-01 7.13451873e-02] [1.24870191e-01 6.69087081e-01 9.28654813e-01] [5.44216889e-01 8.75129809e-01 9.28654813e-01] [3.30912919e-01 4.55783111e-01 9.28654813e-01] [8.75129809e-01 3.30912919e-01 9.28654813e-01] [4.55783111e-01 1.24870191e-01 9.28654813e-01] [6.69087081e-01 5.44216889e-01 9.28654813e-01]] cellpar = Cell([[13.683935595919493, -3.211171722248737e-17, 8.312514340429462e-38], [-6.841967797959747, 11.850635849816397, -3.0004396843712725e-37], [-3.283607895369926e-36, 6.910183064430092e-36, 5.219918279277185]]) forces = [[-6.94577873e-09 1.63088174e-26 -1.02944736e-30] [ 3.47288937e-09 -6.01522083e-09 3.43149122e-31] [ 3.47288937e-09 6.01522083e-09 -1.10105032e-46] [ 6.94577873e-09 -1.63103755e-26 5.14723682e-31] [-3.47288937e-09 6.01522083e-09 -1.71574561e-31] [-3.47288937e-09 -6.01522083e-09 1.10105032e-46] [-3.02949981e-09 1.74908253e-09 -6.86298243e-31] [-9.64860306e-26 -3.49816506e-09 6.86298243e-31] [ 3.02949981e-09 1.74908253e-09 6.86298243e-31] [ 3.02949981e-09 -1.74908253e-09 5.65534549e-47] [ 9.64860306e-26 3.49816506e-09 -1.37259649e-30] [-3.02949981e-09 -1.74908253e-09 6.86298243e-31] [ 2.98668153e-09 -1.72436139e-09 -2.74519297e-30] [-1.97415902e-25 3.44872277e-09 -7.52221814e-47] [-2.98668153e-09 -1.72436139e-09 2.91676753e-30] [-2.98668153e-09 1.72436139e-09 -7.72085524e-31] [ 1.97415902e-25 -3.44872277e-09 1.37259649e-30] [ 2.98668153e-09 1.72436139e-09 -1.94680405e-47] [-1.90919655e-10 1.10227514e-10 3.43149122e-31] [ 2.60830949e-28 -2.20455029e-10 4.80847817e-48] [ 1.90919655e-10 1.10227514e-10 -3.86042762e-31] [ 1.90919655e-10 -1.10227514e-10 -2.57361841e-31] [-2.60830949e-28 2.20455029e-10 -3.43149122e-31] [-1.90919655e-10 -1.10227514e-10 1.71574561e-31] [ 3.63435799e-09 -5.54235668e-10 -9.20440297e-11] [-1.33719683e-09 3.42456418e-09 -9.20440297e-11] [-2.29716116e-09 -2.87032851e-09 -9.20440297e-11] [-3.63435799e-09 5.54235668e-10 -9.20440297e-11] [ 1.33719683e-09 -3.42456418e-09 -9.20440297e-11] [ 2.29716116e-09 2.87032851e-09 -9.20440297e-11] [-2.29716116e-09 2.87032851e-09 9.20440297e-11] [ 3.63435799e-09 5.54235668e-10 9.20440297e-11] [-1.33719683e-09 -3.42456418e-09 9.20440297e-11] [ 2.29716116e-09 -2.87032851e-09 9.20440297e-11] [-3.63435799e-09 -5.54235668e-10 9.20440297e-11] [ 1.33719683e-09 3.42456418e-09 9.20440297e-11]] stress = [-1.30431275e-11 -1.30431275e-11 7.98056543e-13 1.73766710e-47 -8.17758366e-48 -2.61982707e-27] energy per atom = -1.3685397668126487 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 11:24:08 -37.676045 3.7787 BFGS: 1 11:24:09 -39.091318 2.9568 BFGS: 2 11:24:09 -40.158478 2.1297 BFGS: 3 11:24:09 -40.893272 1.3010 BFGS: 4 11:24:09 -41.333138 0.7905 BFGS: 5 11:24:09 -41.558198 0.8927 BFGS: 6 11:24:09 -41.685302 0.9346 BFGS: 7 11:24:09 -41.882920 0.9759 BFGS: 8 11:24:09 -42.068003 1.0042 BFGS: 9 11:24:09 -42.241617 1.0252 BFGS: 10 11:24:09 -42.403341 1.0405 BFGS: 11 11:24:09 -42.553818 1.0514 BFGS: 12 11:24:09 -42.694584 1.0594 BFGS: 13 11:24:09 -42.827231 1.0652 BFGS: 14 11:24:09 -42.953066 1.0681 BFGS: 15 11:24:09 -43.073256 1.0690 BFGS: 16 11:24:09 -43.188512 1.0682 BFGS: 17 11:24:09 -43.299297 1.0661 BFGS: 18 11:24:09 -43.406041 1.0629 BFGS: 19 11:24:09 -43.509097 1.0594 BFGS: 20 11:24:09 -43.608854 1.0547 BFGS: 21 11:24:09 -43.705653 1.0489 BFGS: 22 11:24:09 -43.799949 1.0428 BFGS: 23 11:24:09 -43.891850 1.0369 BFGS: 24 11:24:09 -43.981738 1.0297 BFGS: 25 11:24:09 -44.069677 1.0213 BFGS: 26 11:24:09 -44.155792 1.0116 BFGS: 27 11:24:10 -44.240218 1.0007 BFGS: 28 11:24:10 -44.323068 0.9886 BFGS: 29 11:24:10 -44.404337 0.9745 BFGS: 30 11:24:10 -44.484245 0.9588 BFGS: 31 11:24:10 -44.562814 0.9417 BFGS: 32 11:24:10 -44.640004 0.9228 BFGS: 33 11:24:10 -44.715906 0.9023 BFGS: 34 11:24:10 -44.790520 0.8805 BFGS: 35 11:24:10 -44.863951 0.8577 BFGS: 36 11:24:10 -44.936229 0.8341 BFGS: 37 11:24:10 -45.007420 0.8100 BFGS: 38 11:24:10 -45.077590 0.7856 BFGS: 39 11:24:10 -45.146799 0.7614 BFGS: 40 11:24:10 -45.215091 0.7374 BFGS: 41 11:24:10 -45.282486 0.7142 BFGS: 42 11:24:11 -45.348976 0.6918 BFGS: 43 11:24:11 -45.414509 0.6714 BFGS: 44 11:24:11 -45.478966 0.6585 BFGS: 45 11:24:11 -45.542329 0.6433 BFGS: 46 11:24:11 -45.604438 0.6264 BFGS: 47 11:24:11 -45.665101 0.6085 BFGS: 48 11:24:11 -45.724150 0.5902 BFGS: 49 11:24:11 -45.781452 0.5754 BFGS: 50 11:24:11 -45.836955 0.5665 BFGS: 51 11:24:12 -45.890802 0.5595 BFGS: 52 11:24:12 -45.943970 0.5540 BFGS: 53 11:24:12 -45.997046 0.5494 BFGS: 54 11:24:12 -46.050490 0.5477 BFGS: 55 11:24:12 -46.104584 0.5486 BFGS: 56 11:24:12 -46.159467 0.5493 BFGS: 57 11:24:12 -46.215199 0.5498 BFGS: 58 11:24:12 -46.271784 0.5502 BFGS: 59 11:24:12 -46.329174 0.5504 BFGS: 60 11:24:12 -46.387240 0.5506 BFGS: 61 11:24:12 -46.445758 0.5506 BFGS: 62 11:24:12 -46.504387 0.5506 BFGS: 63 11:24:12 -46.562637 0.5505 BFGS: 64 11:24:12 -46.620281 0.5507 BFGS: 65 11:24:12 -46.677138 0.5512 BFGS: 66 11:24:12 -46.733111 0.5519 BFGS: 67 11:24:12 -46.788008 0.5521 BFGS: 68 11:24:12 -46.841694 0.5516 BFGS: 69 11:24:13 -46.894096 0.5498 BFGS: 70 11:24:13 -46.945205 0.5467 BFGS: 71 11:24:13 -46.995075 0.5419 BFGS: 72 11:24:13 -47.043898 0.5353 BFGS: 73 11:24:13 -47.091572 0.5340 BFGS: 74 11:24:13 -47.138271 0.5364 BFGS: 75 11:24:13 -47.183895 0.5392 BFGS: 76 11:24:13 -47.228295 0.5414 BFGS: 77 11:24:13 -47.271562 0.5428 BFGS: 78 11:24:13 -47.313742 0.5436 BFGS: 79 11:24:14 -47.354852 0.5438 BFGS: 80 11:24:14 -47.394890 0.5433 BFGS: 81 11:24:14 -47.433839 0.5423 BFGS: 82 11:24:14 -47.471672 0.5409 BFGS: 83 11:24:14 -47.508361 0.5389 BFGS: 84 11:24:14 -47.543876 0.5366 BFGS: 85 11:24:14 -47.578194 0.5339 BFGS: 86 11:24:14 -47.611301 0.5309 BFGS: 87 11:24:14 -47.643191 0.5276 BFGS: 88 11:24:15 -47.673872 0.5241 BFGS: 89 11:24:15 -47.703361 0.5204 BFGS: 90 11:24:15 -47.731687 0.5164 BFGS: 91 11:24:15 -47.758888 0.5123 BFGS: 92 11:24:15 -47.785009 0.5080 BFGS: 93 11:24:15 -47.810100 0.5036 BFGS: 94 11:24:15 -47.834220 0.4992 BFGS: 95 11:24:15 -47.857423 0.4947 BFGS: 96 11:24:16 -47.879770 0.4901 BFGS: 97 11:24:16 -47.901322 0.4854 BFGS: 98 11:24:16 -47.922139 0.4806 BFGS: 99 11:24:16 -47.942276 0.4757 BFGS: 100 11:24:16 -47.961788 0.4708 BFGS: 101 11:24:16 -47.980722 0.4658 BFGS: 102 11:24:16 -47.999125 0.4608 BFGS: 103 11:24:16 -48.017040 0.4556 BFGS: 104 11:24:16 -48.034504 0.4504 BFGS: 105 11:24:16 -48.051554 0.4452 BFGS: 106 11:24:16 -48.068222 0.4399 BFGS: 107 11:24:16 -48.084535 0.4346 BFGS: 108 11:24:16 -48.100521 0.4292 BFGS: 109 11:24:16 -48.116201 0.4238 BFGS: 110 11:24:16 -48.131597 0.4184 BFGS: 111 11:24:16 -48.146727 0.4129 BFGS: 112 11:24:16 -48.161607 0.4074 BFGS: 113 11:24:16 -48.176251 0.4018 BFGS: 114 11:24:17 -48.190671 0.3963 BFGS: 115 11:24:17 -48.204877 0.3907 BFGS: 116 11:24:17 -48.218879 0.3851 BFGS: 117 11:24:17 -48.232685 0.3795 BFGS: 118 11:24:17 -48.246301 0.3739 BFGS: 119 11:24:17 -48.259734 0.3682 BFGS: 120 11:24:17 -48.272987 0.3626 BFGS: 121 11:24:17 -48.286066 0.3570 BFGS: 122 11:24:18 -48.298970 0.3513 BFGS: 123 11:24:18 -48.311691 0.3454 BFGS: 124 11:24:18 -48.324229 0.3395 BFGS: 125 11:24:18 -48.336587 0.3337 BFGS: 126 11:24:18 -48.348768 0.3278 BFGS: 127 11:24:18 -48.360763 0.3218 BFGS: 128 11:24:18 -48.372567 0.3158 BFGS: 129 11:24:18 -48.384182 0.3098 BFGS: 130 11:24:18 -48.395610 0.3039 BFGS: 131 11:24:18 -48.406852 0.2980 BFGS: 132 11:24:18 -48.417909 0.2921 BFGS: 133 11:24:18 -48.428782 0.2864 BFGS: 134 11:24:19 -48.439473 0.2806 BFGS: 135 11:24:19 -48.449983 0.2749 BFGS: 136 11:24:19 -48.460313 0.2693 BFGS: 137 11:24:19 -48.470465 0.2638 BFGS: 138 11:24:19 -48.480440 0.2584 BFGS: 139 11:24:19 -48.490240 0.2530 BFGS: 140 11:24:19 -48.499868 0.2477 BFGS: 141 11:24:19 -48.509326 0.2425 BFGS: 142 11:24:19 -48.518616 0.2374 BFGS: 143 11:24:20 -48.527743 0.2325 BFGS: 144 11:24:20 -48.536709 0.2276 BFGS: 145 11:24:20 -48.545519 0.2229 BFGS: 146 11:24:20 -48.554178 0.2183 BFGS: 147 11:24:20 -48.562690 0.2139 BFGS: 148 11:24:21 -48.571060 0.2096 BFGS: 149 11:24:21 -48.579293 0.2054 BFGS: 150 11:24:21 -48.587396 0.2014 BFGS: 151 11:24:21 -48.595373 0.1977 BFGS: 152 11:24:21 -48.603231 0.2003 BFGS: 153 11:24:21 -48.610973 0.2027 BFGS: 154 11:24:21 -48.618606 0.2051 BFGS: 155 11:24:21 -48.626132 0.2073 BFGS: 156 11:24:21 -48.633555 0.2094 BFGS: 157 11:24:22 -48.640877 0.2113 BFGS: 158 11:24:22 -48.648099 0.2131 BFGS: 159 11:24:22 -48.655221 0.2148 BFGS: 160 11:24:22 -48.662241 0.2164 BFGS: 161 11:24:22 -48.669159 0.2179 BFGS: 162 11:24:22 -48.675972 0.2192 BFGS: 163 11:24:22 -48.682677 0.2205 BFGS: 164 11:24:22 -48.689271 0.2217 BFGS: 165 11:24:22 -48.695756 0.2228 BFGS: 166 11:24:22 -48.702123 0.2239 BFGS: 167 11:24:22 -48.708372 0.2249 BFGS: 168 11:24:23 -48.714506 0.2258 BFGS: 169 11:24:23 -48.720530 0.2265 BFGS: 170 11:24:23 -48.726433 0.2273 BFGS: 171 11:24:23 -48.732210 0.2280 BFGS: 172 11:24:23 -48.737869 0.2286 BFGS: 173 11:24:23 -48.743415 0.2293 BFGS: 174 11:24:23 -48.748856 0.2299 BFGS: 175 11:24:23 -48.754197 0.2304 BFGS: 176 11:24:24 -48.759448 0.2309 BFGS: 177 11:24:24 -48.764612 0.2314 BFGS: 178 11:24:24 -48.769688 0.2318 BFGS: 179 11:24:24 -48.774684 0.2323 BFGS: 180 11:24:24 -48.779607 0.2327 BFGS: 181 11:24:24 -48.784466 0.2330 BFGS: 182 11:24:24 -48.789266 0.2334 BFGS: 183 11:24:24 -48.794015 0.2337 BFGS: 184 11:24:25 -48.798719 0.2340 BFGS: 185 11:24:25 -48.803383 0.2343 BFGS: 186 11:24:25 -48.808015 0.2345 BFGS: 187 11:24:25 -48.812620 0.2348 BFGS: 188 11:24:25 -48.817203 0.2350 BFGS: 189 11:24:25 -48.821769 0.2351 BFGS: 190 11:24:25 -48.826325 0.2353 BFGS: 191 11:24:25 -48.830874 0.2354 BFGS: 192 11:24:25 -48.835421 0.2355 BFGS: 193 11:24:25 -48.839971 0.2355 BFGS: 194 11:24:26 -48.844529 0.2355 BFGS: 195 11:24:26 -48.849097 0.2355 BFGS: 196 11:24:26 -48.853679 0.2355 BFGS: 197 11:24:26 -48.858280 0.2355 BFGS: 198 11:24:26 -48.862903 0.2354 BFGS: 199 11:24:26 -48.867550 0.2353 BFGS: 200 11:24:26 -48.872224 0.2351 BFGS: 201 11:24:26 -48.876929 0.2350 BFGS: 202 11:24:26 -48.881666 0.2348 BFGS: 203 11:24:27 -48.886439 0.2345 BFGS: 204 11:24:27 -48.891248 0.2343 BFGS: 205 11:24:27 -48.896096 0.2340 BFGS: 206 11:24:27 -48.900985 0.2337 BFGS: 207 11:24:28 -48.905916 0.2334 BFGS: 208 11:24:28 -48.910891 0.2331 BFGS: 209 11:24:28 -48.915911 0.2327 BFGS: 210 11:24:28 -48.920976 0.2323 BFGS: 211 11:24:28 -48.926089 0.2319 BFGS: 212 11:24:28 -48.931249 0.2315 BFGS: 213 11:24:28 -48.936457 0.2310 BFGS: 214 11:24:28 -48.941714 0.2305 BFGS: 215 11:24:28 -48.947021 0.2300 BFGS: 216 11:24:29 -48.952378 0.2295 BFGS: 217 11:24:29 -48.957784 0.2289 BFGS: 218 11:24:29 -48.963227 0.2283 BFGS: 219 11:24:29 -48.968772 0.2276 BFGS: 220 11:24:29 -48.974412 0.2268 BFGS: 221 11:24:29 -48.980179 0.2257 BFGS: 222 11:24:29 -48.986056 0.2245 BFGS: 223 11:24:29 -48.992028 0.2231 BFGS: 224 11:24:29 -48.998089 0.2216 BFGS: 225 11:24:29 -49.004235 0.2199 BFGS: 226 11:24:30 -49.010460 0.2182 BFGS: 227 11:24:30 -49.016761 0.2163 BFGS: 228 11:24:30 -49.023136 0.2144 BFGS: 229 11:24:30 -49.029581 0.2123 BFGS: 230 11:24:30 -49.036095 0.2101 BFGS: 231 11:24:30 -49.042675 0.2079 BFGS: 232 11:24:30 -49.049320 0.2055 BFGS: 233 11:24:30 -49.056007 0.2031 BFGS: 234 11:24:30 -49.062733 0.2005 BFGS: 235 11:24:30 -49.069496 0.1979 BFGS: 236 11:24:30 -49.076296 0.1952 BFGS: 237 11:24:31 -49.083132 0.1924 BFGS: 238 11:24:31 -49.090003 0.1896 BFGS: 239 11:24:31 -49.096910 0.1867 BFGS: 240 11:24:31 -49.103853 0.1837 BFGS: 241 11:24:31 -49.110835 0.1806 BFGS: 242 11:24:31 -49.117856 0.1775 BFGS: 243 11:24:31 -49.124919 0.1743 BFGS: 244 11:24:31 -49.132028 0.1711 BFGS: 245 11:24:31 -49.139185 0.1678 BFGS: 246 11:24:31 -49.146394 0.1644 BFGS: 247 11:24:32 -49.153660 0.1609 BFGS: 248 11:24:32 -49.160989 0.1574 BFGS: 249 11:24:32 -49.168387 0.1538 BFGS: 250 11:24:32 -49.175860 0.1501 BFGS: 251 11:24:32 -49.183417 0.1463 BFGS: 252 11:24:32 -49.191067 0.1424 BFGS: 253 11:24:32 -49.198820 0.1384 BFGS: 254 11:24:32 -49.206689 0.1343 BFGS: 255 11:24:32 -49.214687 0.1300 BFGS: 256 11:24:32 -49.222832 0.1256 BFGS: 257 11:24:32 -49.231142 0.1210 BFGS: 258 11:24:32 -49.239643 0.1189 BFGS: 259 11:24:33 -49.248363 0.1169 BFGS: 260 11:24:33 -49.257341 0.1146 BFGS: 261 11:24:33 -49.266626 0.1121 BFGS: 262 11:24:33 -49.276284 0.1093 BFGS: 263 11:24:33 -49.286411 0.1060 BFGS: 264 11:24:33 -49.296108 0.1025 BFGS: 265 11:24:33 -49.304990 0.0987 BFGS: 266 11:24:33 -49.313073 0.0948 BFGS: 267 11:24:33 -49.320366 0.0906 BFGS: 268 11:24:33 -49.326923 0.0859 BFGS: 269 11:24:33 -49.332753 0.0807 BFGS: 270 11:24:33 -49.337924 0.0748 BFGS: 271 11:24:33 -49.342525 0.0678 BFGS: 272 11:24:34 -49.346662 0.0595 BFGS: 273 11:24:34 -49.349835 0.0514 BFGS: 274 11:24:34 -49.352116 0.0448 BFGS: 275 11:24:34 -49.353994 0.0390 BFGS: 276 11:24:34 -49.355662 0.0340 BFGS: 277 11:24:34 -49.357204 0.0309 BFGS: 278 11:24:34 -49.358656 0.0293 BFGS: 279 11:24:34 -49.360036 0.0277 BFGS: 280 11:24:34 -49.361350 0.0260 BFGS: 281 11:24:34 -49.362601 0.0244 BFGS: 282 11:24:34 -49.363786 0.0227 BFGS: 283 11:24:34 -49.364903 0.0210 BFGS: 284 11:24:34 -49.365948 0.0192 BFGS: 285 11:24:35 -49.366917 0.0175 BFGS: 286 11:24:35 -49.367804 0.0162 BFGS: 287 11:24:35 -49.368607 0.0159 BFGS: 288 11:24:35 -49.369319 0.0157 BFGS: 289 11:24:35 -49.369936 0.0153 BFGS: 290 11:24:35 -49.370455 0.0149 BFGS: 291 11:24:35 -49.370872 0.0144 BFGS: 292 11:24:35 -49.371181 0.0137 BFGS: 293 11:24:35 -49.371379 0.0129 BFGS: 294 11:24:35 -49.371464 0.0117 BFGS: 295 11:24:35 -49.371485 0.0112 BFGS: 296 11:24:35 -49.371592 0.0078 BFGS: 297 11:24:35 -49.371640 0.0058 BFGS: 298 11:24:36 -49.371680 0.0057 BFGS: 299 11:24:36 -49.371707 0.0054 BFGS: 300 11:24:36 -49.371729 0.0041 BFGS: 301 11:24:36 -49.371738 0.0028 BFGS: 302 11:24:36 -49.371740 0.0022 BFGS: 303 11:24:36 -49.371742 0.0018 BFGS: 304 11:24:36 -49.371744 0.0010 BFGS: 305 11:24:36 -49.371746 0.0007 BFGS: 306 11:24:36 -49.371747 0.0005 BFGS: 307 11:24:36 -49.371747 0.0003 BFGS: 308 11:24:37 -49.371747 0.0003 BFGS: 309 11:24:37 -49.371747 0.0002 BFGS: 310 11:24:37 -49.371747 0.0001 BFGS: 311 11:24:37 -49.371747 0.0001 BFGS: 312 11:24:37 -49.371747 0.0001 BFGS: 313 11:24:37 -49.371747 0.0000 BFGS: 314 11:24:37 -49.371747 0.0000 BFGS: 315 11:24:37 -49.371747 0.0000 BFGS: 316 11:24:37 -49.371747 0.0000 BFGS: 317 11:24:37 -49.371747 0.0000 BFGS: 318 11:24:38 -49.371747 0.0000 BFGS: 319 11:24:38 -49.371747 0.0000 BFGS: 320 11:24:38 -49.371747 0.0000 BFGS: 321 11:24:38 -49.371747 0.0000 BFGS: 322 11:24:38 -49.371747 0.0000 BFGS: 323 11:24:38 -49.371747 0.0000 BFGS: 324 11:24:38 -49.371747 0.0000 Minimization converged after 324 steps. Maximum force component: 2.1395933999849903e-09 eV/Angstrom Maximum stress component: 1.660501088365076e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.31447328e-01 7.79348720e-34 0.00000000e+00] [1.00000000e+00 6.31447328e-01 0.00000000e+00] [3.68552672e-01 3.68552672e-01 0.00000000e+00] [3.68552672e-01 7.79348720e-34 0.00000000e+00] [1.00000000e+00 3.68552672e-01 0.00000000e+00] [6.31447328e-01 6.31447328e-01 0.00000000e+00] [5.81496411e-01 4.18503589e-01 0.00000000e+00] [5.81496411e-01 1.62992822e-01 0.00000000e+00] [8.37007178e-01 4.18503589e-01 1.62840844e-35] [4.18503589e-01 5.81496411e-01 0.00000000e+00] [4.18503589e-01 8.37007178e-01 0.00000000e+00] [1.62992822e-01 5.81496411e-01 6.76093293e-36] [2.09807564e-01 7.90192436e-01 6.63826140e-36] [2.09807564e-01 4.19615128e-01 0.00000000e+00] [5.80384872e-01 7.90192436e-01 2.76652949e-35] [7.90192436e-01 2.09807564e-01 0.00000000e+00] [7.90192436e-01 5.80384872e-01 0.00000000e+00] [4.19615128e-01 2.09807564e-01 1.09319647e-36] [5.61409234e-01 4.38590766e-01 5.00000000e-01] [5.61409234e-01 1.22818467e-01 5.00000000e-01] [8.77181533e-01 4.38590766e-01 5.00000000e-01] [4.38590766e-01 5.61409234e-01 5.00000000e-01] [4.38590766e-01 8.77181533e-01 5.00000000e-01] [1.22818467e-01 5.61409234e-01 5.00000000e-01] [5.41383574e-01 8.76122249e-01 9.27198981e-01] [1.23877751e-01 6.65261324e-01 9.27198981e-01] [3.34738676e-01 4.58616426e-01 9.27198981e-01] [4.58616426e-01 1.23877751e-01 9.27198981e-01] [8.76122249e-01 3.34738676e-01 9.27198981e-01] [6.65261324e-01 5.41383574e-01 9.27198981e-01] [8.76122249e-01 5.41383574e-01 7.28010189e-02] [6.65261324e-01 1.23877751e-01 7.28010189e-02] [4.58616426e-01 3.34738676e-01 7.28010189e-02] [1.23877751e-01 4.58616426e-01 7.28010189e-02] [3.34738676e-01 8.76122249e-01 7.28010189e-02] [5.41383574e-01 6.65261324e-01 7.28010189e-02]] cellpar = Cell([[13.696804755557917, -4.343923961719345e-17, 3.694433297661015e-37], [-6.848402377778958, 11.86178086898868, -3.43636053788129e-37], [-6.521715927284204e-37, 1.3277400436304366e-36, 5.185471385217242]]) forces = [[-9.28611656e-10 2.94961233e-27 -8.52211594e-31] [ 4.64305828e-10 -8.04201285e-10 -6.81769275e-31] [ 4.64305828e-10 8.04201285e-10 1.74967357e-48] [ 9.28611656e-10 -2.93884169e-27 -6.81769275e-31] [-4.64305828e-10 8.04201285e-10 -6.81769275e-31] [-4.64305828e-10 -8.04201285e-10 -1.36353855e-30] [-1.85294224e-09 1.06979670e-09 -6.81769275e-31] [-3.30227955e-26 -2.13959340e-09 -3.40884638e-31] [ 1.85294224e-09 1.06979670e-09 6.81769275e-31] [ 1.85294224e-09 -1.06979670e-09 6.43115886e-47] [ 2.39817949e-25 2.13959340e-09 -2.86645135e-47] [-1.85294224e-09 -1.06979670e-09 1.36353855e-30] [ 7.58330909e-10 -4.37822554e-10 8.52211594e-31] [-1.34204593e-25 8.75645108e-10 -1.36353855e-30] [-7.58330909e-10 -4.37822554e-10 -6.81769275e-31] [-7.58330909e-10 4.37822554e-10 1.70442319e-31] [ 1.19320542e-25 -8.75645108e-10 5.96548116e-31] [ 7.58330909e-10 4.37822554e-10 1.45888406e-47] [-2.30924001e-10 1.33324034e-10 1.70442319e-31] [ 1.02556963e-26 -2.66648069e-10 3.40884638e-31] [ 2.30924001e-10 1.33324034e-10 3.78168895e-31] [ 2.30924001e-10 -1.33324034e-10 1.32092797e-30] [ 4.14430920e-26 2.66648069e-10 -5.11326956e-31] [-2.30924001e-10 -1.33324034e-10 3.40884638e-31] [ 9.33273524e-10 -1.83922895e-09 8.63318804e-10] [ 1.12618223e-09 1.72785306e-09 8.63318804e-10] [-2.05945576e-09 1.11375895e-10 8.63318804e-10] [-9.33273524e-10 1.83922895e-09 8.63318804e-10] [-1.12618223e-09 -1.72785306e-09 8.63318804e-10] [ 2.05945576e-09 -1.11375895e-10 8.63318804e-10] [-2.05945576e-09 -1.11375895e-10 -8.63318804e-10] [ 9.33273524e-10 1.83922895e-09 -8.63318804e-10] [ 1.12618223e-09 -1.72785306e-09 -8.63318804e-10] [ 2.05945576e-09 1.11375895e-10 -8.63318804e-10] [-9.33273524e-10 -1.83922895e-09 -8.63318804e-10] [-1.12618223e-09 1.72785306e-09 -8.63318804e-10]] stress = [ 1.66050109e-11 1.66050109e-11 1.38083275e-11 1.60314317e-33 -9.25575138e-34 1.23055692e-27] energy per atom = -1.3714374212710327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1