element(s): ['S'] AFLOW prototype label: A_mC64_15_8f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['28.2106', '0.32787676', '0.30932699', '88.4553', '0.78778738', '0.76098757', '0.011120134', '0.80831263', '0.58207453', '0.12870855', '0.84551243', '0.43588472', '0.99810019', '0.80504814', '0.24240855', '0.93578285', '0.78160951', '0.13414412', '0.10961882', '0.96731813', '0.68826263', '0.31004419', '0.96807209', '0.82025016', '0.50319356', '0.96723916', '0.68801015', '0.69614528'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.71221262 0.26098757 0.98887987] [0.69168737 0.08207453 0.87129145] [0.65448757 0.93588472 0.00189981] [0.69495186 0.74240855 0.06421715] [0.71839049 0.63414412 0.89038118] [0.53268187 0.18826263 0.68995581] [0.53192791 0.32025016 0.49680644] [0.53276084 0.18801015 0.30385472]] spacegroup = 15 cell = [[28.2106, 0, 0], [0, 9.2496, 0], [0.23523343009795, 0, 8.7231288494074]] ========================================= Step Time Energy fmax BFGS: 0 16:22:14 71.919024 7.6758 BFGS: 1 16:22:15 59.413871 5.6115 BFGS: 2 16:22:15 46.131436 4.2235 BFGS: 3 16:22:15 35.377875 3.3851 BFGS: 4 16:22:15 26.480652 2.8248 BFGS: 5 16:22:15 19.111232 2.3399 BFGS: 6 16:22:15 13.016574 1.9100 BFGS: 7 16:22:15 7.999471 1.6224 BFGS: 8 16:22:15 3.982542 1.3700 BFGS: 9 16:22:15 0.829326 1.1514 BFGS: 10 16:22:15 -1.626830 0.9596 BFGS: 11 16:22:15 -3.517078 0.8675 BFGS: 12 16:22:15 -4.943813 0.8088 BFGS: 13 16:22:15 -5.989787 0.7534 BFGS: 14 16:22:15 -6.721505 0.6906 BFGS: 15 16:22:15 -7.210053 0.6161 BFGS: 16 16:22:15 -7.571423 0.6858 BFGS: 17 16:22:15 -7.901354 0.6996 BFGS: 18 16:22:15 -8.252761 0.6349 BFGS: 19 16:22:15 -8.640541 0.5387 BFGS: 20 16:22:15 -9.052895 0.4905 BFGS: 21 16:22:15 -9.402649 0.3899 BFGS: 22 16:22:15 -9.582786 0.2981 BFGS: 23 16:22:16 -9.658106 0.2973 BFGS: 24 16:22:16 -9.795066 0.3084 BFGS: 25 16:22:16 -9.995485 0.3179 BFGS: 26 16:22:16 -10.217702 0.3449 BFGS: 27 16:22:16 -10.435038 0.3832 BFGS: 28 16:22:16 -10.646988 0.4106 BFGS: 29 16:22:16 -10.850564 0.4266 BFGS: 30 16:22:16 -11.042179 0.4303 BFGS: 31 16:22:16 -11.218022 0.4212 BFGS: 32 16:22:16 -11.373929 0.3991 BFGS: 33 16:22:16 -11.505088 0.3638 BFGS: 34 16:22:16 -11.606616 0.3154 BFGS: 35 16:22:16 -11.677671 0.2532 BFGS: 36 16:22:16 -11.721044 0.2136 BFGS: 37 16:22:16 -11.816943 0.2004 BFGS: 38 16:22:16 -11.931292 0.2013 BFGS: 39 16:22:16 -12.056585 0.2022 BFGS: 40 16:22:16 -12.166572 0.2260 BFGS: 41 16:22:16 -12.210473 0.2403 BFGS: 42 16:22:16 -12.231454 0.2457 BFGS: 43 16:22:16 -12.257875 0.2493 BFGS: 44 16:22:16 -12.289483 0.2499 BFGS: 45 16:22:16 -12.349268 0.2475 BFGS: 46 16:22:16 -12.405913 0.2440 BFGS: 47 16:22:17 -12.464297 0.2403 BFGS: 48 16:22:17 -12.523744 0.2365 BFGS: 49 16:22:17 -12.582977 0.2327 BFGS: 50 16:22:17 -12.640724 0.2289 BFGS: 51 16:22:17 -12.695802 0.2250 BFGS: 52 16:22:17 -12.747156 0.2210 BFGS: 53 16:22:17 -12.793916 0.2169 BFGS: 54 16:22:17 -12.835496 0.2128 BFGS: 55 16:22:17 -12.871696 0.2086 BFGS: 56 16:22:17 -12.902819 0.2046 BFGS: 57 16:22:17 -12.929741 0.2008 BFGS: 58 16:22:17 -12.953891 0.1975 BFGS: 59 16:22:17 -12.977009 0.1946 BFGS: 60 16:22:17 -13.000718 0.1925 BFGS: 61 16:22:17 -13.026134 0.1909 BFGS: 62 16:22:17 -13.053747 0.1898 BFGS: 63 16:22:17 -13.083506 0.1891 BFGS: 64 16:22:17 -13.114994 0.1887 BFGS: 65 16:22:17 -13.147624 0.1885 BFGS: 66 16:22:17 -13.180801 0.1884 BFGS: 67 16:22:17 -13.214041 0.1881 BFGS: 68 16:22:17 -13.247029 0.1878 BFGS: 69 16:22:17 -13.279644 0.1873 BFGS: 70 16:22:17 -13.311960 0.1868 BFGS: 71 16:22:17 -13.344259 0.1884 BFGS: 72 16:22:17 -13.377042 0.1893 BFGS: 73 16:22:17 -13.411025 0.1895 BFGS: 74 16:22:17 -13.447051 0.1888 BFGS: 75 16:22:17 -13.485947 0.1906 BFGS: 76 16:22:17 -13.528375 0.1980 BFGS: 77 16:22:17 -13.574759 0.2050 BFGS: 78 16:22:17 -13.625258 0.2113 BFGS: 79 16:22:17 -13.679766 0.2167 BFGS: 80 16:22:17 -13.737890 0.2209 BFGS: 81 16:22:18 -13.798919 0.2272 BFGS: 82 16:22:18 -13.861809 0.2337 BFGS: 83 16:22:18 -13.925249 0.2395 BFGS: 84 16:22:18 -13.987833 0.2444 BFGS: 85 16:22:18 -14.048362 0.2633 BFGS: 86 16:22:18 -14.106145 0.2833 BFGS: 87 16:22:18 -14.161197 0.3015 BFGS: 88 16:22:18 -14.214207 0.3170 BFGS: 89 16:22:18 -14.266312 0.3297 BFGS: 90 16:22:18 -14.318799 0.3392 BFGS: 91 16:22:18 -14.372867 0.3455 BFGS: 92 16:22:18 -14.429483 0.3486 BFGS: 93 16:22:18 -14.489351 0.3486 BFGS: 94 16:22:18 -14.552915 0.3457 BFGS: 95 16:22:18 -14.620387 0.3400 BFGS: 96 16:22:18 -14.691758 0.3317 BFGS: 97 16:22:18 -14.766793 0.3210 BFGS: 98 16:22:18 -14.844997 0.3082 BFGS: 99 16:22:18 -14.925580 0.2937 BFGS: 100 16:22:18 -15.007482 0.2777 BFGS: 101 16:22:18 -15.089469 0.2610 BFGS: 102 16:22:18 -15.170292 0.2440 BFGS: 103 16:22:19 -15.248858 0.2273 BFGS: 104 16:22:19 -15.324355 0.2205 BFGS: 105 16:22:19 -15.396294 0.2210 BFGS: 106 16:22:19 -15.464486 0.2217 BFGS: 107 16:22:19 -15.528964 0.2224 BFGS: 108 16:22:19 -15.589902 0.2231 BFGS: 109 16:22:19 -15.647533 0.2238 BFGS: 110 16:22:19 -15.702091 0.2243 BFGS: 111 16:22:19 -15.753774 0.2249 BFGS: 112 16:22:19 -15.802726 0.2253 BFGS: 113 16:22:19 -15.849035 0.2324 BFGS: 114 16:22:19 -15.892746 0.2387 BFGS: 115 16:22:19 -15.933890 0.2440 BFGS: 116 16:22:19 -15.972537 0.2484 BFGS: 117 16:22:19 -16.008890 0.2518 BFGS: 118 16:22:19 -16.043453 0.2544 BFGS: 119 16:22:19 -16.077348 0.2563 BFGS: 120 16:22:19 -16.112874 0.2575 BFGS: 121 16:22:19 -16.154369 0.2584 BFGS: 122 16:22:19 -16.209108 0.2595 BFGS: 123 16:22:19 -16.287677 0.2614 BFGS: 124 16:22:19 -16.403293 0.2650 BFGS: 125 16:22:19 -16.540790 0.2700 BFGS: 126 16:22:19 -16.682945 0.2749 BFGS: 127 16:22:19 -16.805956 0.2783 BFGS: 128 16:22:19 -16.895293 0.2790 BFGS: 129 16:22:19 -16.956581 0.2774 BFGS: 130 16:22:19 -17.000602 0.2749 BFGS: 131 16:22:20 -17.036683 0.2723 BFGS: 132 16:22:20 -17.069082 0.2698 BFGS: 133 16:22:20 -17.099175 0.2673 BFGS: 134 16:22:20 -17.127751 0.2647 BFGS: 135 16:22:20 -17.155476 0.2619 BFGS: 136 16:22:20 -17.182867 0.2590 BFGS: 137 16:22:20 -17.210296 0.2559 BFGS: 138 16:22:20 -17.238002 0.2525 BFGS: 139 16:22:20 -17.266120 0.2490 BFGS: 140 16:22:20 -17.294712 0.2452 BFGS: 141 16:22:20 -17.323791 0.2413 BFGS: 142 16:22:20 -17.353329 0.2372 BFGS: 143 16:22:20 -17.383269 0.2329 BFGS: 144 16:22:20 -17.413532 0.2285 BFGS: 145 16:22:20 -17.444016 0.2239 BFGS: 146 16:22:20 -17.474600 0.2192 BFGS: 147 16:22:20 -17.505145 0.2143 BFGS: 148 16:22:20 -17.535494 0.2094 BFGS: 149 16:22:20 -17.565474 0.2044 BFGS: 150 16:22:20 -17.594898 0.1993 BFGS: 151 16:22:20 -17.623576 0.1942 BFGS: 152 16:22:20 -17.651321 0.1891 BFGS: 153 16:22:20 -17.677969 0.1840 BFGS: 154 16:22:20 -17.703401 0.1791 BFGS: 155 16:22:20 -17.727582 0.1743 BFGS: 156 16:22:20 -17.750605 0.1697 BFGS: 157 16:22:20 -17.772732 0.1656 BFGS: 158 16:22:20 -17.794416 0.1618 BFGS: 159 16:22:20 -17.816249 0.1637 BFGS: 160 16:22:20 -17.838829 0.1683 BFGS: 161 16:22:20 -17.862591 0.1697 BFGS: 162 16:22:20 -17.887715 0.1678 BFGS: 163 16:22:20 -17.914135 0.1627 BFGS: 164 16:22:20 -17.941611 0.1545 BFGS: 165 16:22:20 -17.969807 0.1501 BFGS: 166 16:22:20 -17.998341 0.1495 BFGS: 167 16:22:20 -18.026816 0.1489 BFGS: 168 16:22:20 -18.054838 0.1483 BFGS: 169 16:22:20 -18.082020 0.1477 BFGS: 170 16:22:20 -18.107974 0.1468 BFGS: 171 16:22:20 -18.132311 0.1459 BFGS: 172 16:22:20 -18.154629 0.1449 BFGS: 173 16:22:20 -18.174531 0.1437 BFGS: 174 16:22:20 -18.191676 0.1424 BFGS: 175 16:22:20 -18.205932 0.1411 BFGS: 176 16:22:20 -18.217806 0.1397 BFGS: 177 16:22:20 -18.229366 0.1382 BFGS: 178 16:22:20 -18.244060 0.1364 BFGS: 179 16:22:20 -18.262625 0.1358 BFGS: 180 16:22:20 -18.283293 0.1318 BFGS: 181 16:22:21 -18.304451 0.1292 BFGS: 182 16:22:21 -18.325247 0.1266 BFGS: 183 16:22:21 -18.345300 0.1241 BFGS: 184 16:22:21 -18.364381 0.1218 BFGS: 185 16:22:21 -18.382472 0.1196 BFGS: 186 16:22:21 -18.399571 0.1177 BFGS: 187 16:22:21 -18.415677 0.1159 BFGS: 188 16:22:21 -18.430783 0.1142 BFGS: 189 16:22:21 -18.444883 0.1127 BFGS: 190 16:22:21 -18.457976 0.1114 BFGS: 191 16:22:21 -18.470070 0.1102 BFGS: 192 16:22:21 -18.481185 0.1092 BFGS: 193 16:22:21 -18.491362 0.1084 BFGS: 194 16:22:21 -18.500665 0.1082 BFGS: 195 16:22:21 -18.509189 0.1112 BFGS: 196 16:22:21 -18.517060 0.1142 BFGS: 197 16:22:21 -18.524440 0.1171 BFGS: 198 16:22:21 -18.531525 0.1199 BFGS: 199 16:22:21 -18.538533 0.1226 BFGS: 200 16:22:21 -18.545687 0.1252 BFGS: 201 16:22:21 -18.553196 0.1277 BFGS: 202 16:22:21 -18.561233 0.1301 BFGS: 203 16:22:21 -18.569929 0.1324 BFGS: 204 16:22:21 -18.579370 0.1346 BFGS: 205 16:22:21 -18.589604 0.1367 BFGS: 206 16:22:21 -18.600649 0.1387 BFGS: 207 16:22:21 -18.612501 0.1405 BFGS: 208 16:22:21 -18.625136 0.1423 BFGS: 209 16:22:21 -18.638518 0.1440 BFGS: 210 16:22:21 -18.652599 0.1455 BFGS: 211 16:22:21 -18.667321 0.1469 BFGS: 212 16:22:21 -18.682616 0.1483 BFGS: 213 16:22:21 -18.698408 0.1494 BFGS: 214 16:22:21 -18.714612 0.1505 BFGS: 215 16:22:21 -18.731135 0.1514 BFGS: 216 16:22:21 -18.747875 0.1521 BFGS: 217 16:22:21 -18.764723 0.1526 BFGS: 218 16:22:21 -18.781562 0.1530 BFGS: 219 16:22:21 -18.798268 0.1531 BFGS: 220 16:22:21 -18.814715 0.1529 BFGS: 221 16:22:21 -18.830782 0.1525 BFGS: 222 16:22:21 -18.846373 0.1516 BFGS: 223 16:22:21 -18.861447 0.1504 BFGS: 224 16:22:21 -18.876102 0.1487 BFGS: 225 16:22:21 -18.890699 0.1464 BFGS: 226 16:22:21 -18.906054 0.1440 BFGS: 227 16:22:21 -18.923477 0.1529 BFGS: 228 16:22:21 -18.944248 0.1580 BFGS: 229 16:22:21 -18.968727 0.1585 BFGS: 230 16:22:21 -18.996158 0.1545 BFGS: 231 16:22:21 -19.025253 0.1471 BFGS: 232 16:22:21 -19.054796 0.1374 BFGS: 233 16:22:21 -19.083882 0.1298 BFGS: 234 16:22:21 -19.111915 0.1307 BFGS: 235 16:22:21 -19.138531 0.1327 BFGS: 236 16:22:21 -19.163522 0.1345 BFGS: 237 16:22:22 -19.186774 0.1360 BFGS: 238 16:22:22 -19.208235 0.1373 BFGS: 239 16:22:22 -19.227883 0.1385 BFGS: 240 16:22:22 -19.245726 0.1394 BFGS: 241 16:22:22 -19.261790 0.1402 BFGS: 242 16:22:22 -19.276122 0.1409 BFGS: 243 16:22:22 -19.288793 0.1413 BFGS: 244 16:22:22 -19.299907 0.1417 BFGS: 245 16:22:22 -19.309607 0.1419 BFGS: 246 16:22:22 -19.318088 0.1421 BFGS: 247 16:22:22 -19.325608 0.1421 BFGS: 248 16:22:22 -19.332495 0.1421 BFGS: 249 16:22:22 -19.339140 0.1420 BFGS: 250 16:22:22 -19.345950 0.1419 BFGS: 251 16:22:22 -19.353288 0.1418 BFGS: 252 16:22:22 -19.361420 0.1416 BFGS: 253 16:22:22 -19.370497 0.1415 BFGS: 254 16:22:22 -19.380578 0.1414 BFGS: 255 16:22:22 -19.391649 0.1412 BFGS: 256 16:22:22 -19.403658 0.1410 BFGS: 257 16:22:22 -19.416527 0.1408 BFGS: 258 16:22:22 -19.430163 0.1404 BFGS: 259 16:22:22 -19.444459 0.1405 BFGS: 260 16:22:22 -19.459292 0.1431 BFGS: 261 16:22:22 -19.474517 0.1456 BFGS: 262 16:22:22 -19.489962 0.1478 BFGS: 263 16:22:22 -19.505414 0.1499 BFGS: 264 16:22:22 -19.520622 0.1517 BFGS: 265 16:22:22 -19.535291 0.1532 BFGS: 266 16:22:22 -19.549101 0.1543 BFGS: 267 16:22:22 -19.561752 0.1550 BFGS: 268 16:22:22 -19.573075 0.1551 BFGS: 269 16:22:22 -19.583364 0.1543 BFGS: 270 16:22:23 -19.594182 0.1519 BFGS: 271 16:22:23 -19.608632 0.1478 BFGS: 272 16:22:23 -19.627889 0.1424 BFGS: 273 16:22:23 -19.649512 0.1372 BFGS: 274 16:22:23 -19.669238 0.1338 BFGS: 275 16:22:23 -19.686118 0.1317 BFGS: 276 16:22:23 -19.700506 0.1298 BFGS: 277 16:22:23 -19.712967 0.1280 BFGS: 278 16:22:23 -19.723958 0.1261 BFGS: 279 16:22:23 -19.733809 0.1242 BFGS: 280 16:22:23 -19.742757 0.1222 BFGS: 281 16:22:23 -19.750980 0.1210 BFGS: 282 16:22:23 -19.758614 0.1201 BFGS: 283 16:22:23 -19.765769 0.1191 BFGS: 284 16:22:23 -19.772535 0.1183 BFGS: 285 16:22:23 -19.778990 0.1174 BFGS: 286 16:22:23 -19.785197 0.1166 BFGS: 287 16:22:23 -19.791211 0.1158 BFGS: 288 16:22:23 -19.797078 0.1150 BFGS: 289 16:22:23 -19.802837 0.1142 BFGS: 290 16:22:23 -19.808517 0.1135 BFGS: 291 16:22:23 -19.814146 0.1127 BFGS: 292 16:22:23 -19.819743 0.1120 BFGS: 293 16:22:23 -19.825322 0.1113 BFGS: 294 16:22:23 -19.830896 0.1106 BFGS: 295 16:22:23 -19.836469 0.1099 BFGS: 296 16:22:23 -19.842046 0.1092 BFGS: 297 16:22:23 -19.847628 0.1085 BFGS: 298 16:22:23 -19.853213 0.1078 BFGS: 299 16:22:24 -19.858800 0.1071 BFGS: 300 16:22:24 -19.864388 0.1065 BFGS: 301 16:22:24 -19.869977 0.1058 BFGS: 302 16:22:24 -19.875566 0.1051 BFGS: 303 16:22:24 -19.881157 0.1044 BFGS: 304 16:22:24 -19.886753 0.1036 BFGS: 305 16:22:24 -19.892357 0.1029 BFGS: 306 16:22:24 -19.897971 0.1021 BFGS: 307 16:22:24 -19.903601 0.1012 BFGS: 308 16:22:24 -19.909250 0.1003 BFGS: 309 16:22:24 -19.914922 0.1016 BFGS: 310 16:22:24 -19.920620 0.1028 BFGS: 311 16:22:24 -19.926349 0.1040 BFGS: 312 16:22:24 -19.932111 0.1051 BFGS: 313 16:22:24 -19.937909 0.1060 BFGS: 314 16:22:24 -19.943748 0.1069 BFGS: 315 16:22:24 -19.949630 0.1077 BFGS: 316 16:22:24 -19.955558 0.1084 BFGS: 317 16:22:24 -19.961537 0.1090 BFGS: 318 16:22:24 -19.967569 0.1095 BFGS: 319 16:22:25 -19.973661 0.1099 BFGS: 320 16:22:25 -19.979815 0.1103 BFGS: 321 16:22:25 -19.986039 0.1106 BFGS: 322 16:22:25 -19.992336 0.1108 BFGS: 323 16:22:25 -19.998714 0.1127 BFGS: 324 16:22:25 -20.005179 0.1154 BFGS: 325 16:22:25 -20.011736 0.1182 BFGS: 326 16:22:25 -20.018392 0.1210 BFGS: 327 16:22:25 -20.025155 0.1238 BFGS: 328 16:22:25 -20.032029 0.1266 BFGS: 329 16:22:25 -20.039022 0.1294 BFGS: 330 16:22:25 -20.046139 0.1322 BFGS: 331 16:22:25 -20.053386 0.1351 BFGS: 332 16:22:25 -20.060768 0.1379 BFGS: 333 16:22:25 -20.068289 0.1407 BFGS: 334 16:22:25 -20.075954 0.1435 BFGS: 335 16:22:25 -20.083767 0.1462 BFGS: 336 16:22:25 -20.091730 0.1489 BFGS: 337 16:22:26 -20.099848 0.1515 BFGS: 338 16:22:26 -20.108122 0.1541 BFGS: 339 16:22:26 -20.116555 0.1565 BFGS: 340 16:22:26 -20.125150 0.1589 BFGS: 341 16:22:26 -20.133908 0.1611 BFGS: 342 16:22:26 -20.142832 0.1633 BFGS: 343 16:22:26 -20.151924 0.1652 BFGS: 344 16:22:26 -20.161187 0.1670 BFGS: 345 16:22:26 -20.170623 0.1687 BFGS: 346 16:22:26 -20.180234 0.1701 BFGS: 347 16:22:26 -20.190024 0.1714 BFGS: 348 16:22:26 -20.199996 0.1724 BFGS: 349 16:22:26 -20.210154 0.1732 BFGS: 350 16:22:26 -20.220501 0.1737 BFGS: 351 16:22:26 -20.231040 0.1740 BFGS: 352 16:22:26 -20.241776 0.1740 BFGS: 353 16:22:26 -20.252715 0.1736 BFGS: 354 16:22:26 -20.263861 0.1730 BFGS: 355 16:22:26 -20.275223 0.1720 BFGS: 356 16:22:26 -20.286812 0.1706 BFGS: 357 16:22:26 -20.298645 0.1689 BFGS: 358 16:22:26 -20.310749 0.1667 BFGS: 359 16:22:26 -20.323162 0.1641 BFGS: 360 16:22:26 -20.335940 0.1609 BFGS: 361 16:22:27 -20.349157 0.1571 BFGS: 362 16:22:27 -20.362913 0.1526 BFGS: 363 16:22:27 -20.377324 0.1473 BFGS: 364 16:22:27 -20.392534 0.1410 BFGS: 365 16:22:27 -20.408688 0.1336 BFGS: 366 16:22:27 -20.425953 0.1250 BFGS: 367 16:22:27 -20.444464 0.1148 BFGS: 368 16:22:27 -20.464382 0.1103 BFGS: 369 16:22:27 -20.485736 0.1086 BFGS: 370 16:22:27 -20.508675 0.1072 BFGS: 371 16:22:27 -20.532784 0.1071 BFGS: 372 16:22:27 -20.558259 0.1085 BFGS: 373 16:22:27 -20.574545 0.1106 BFGS: 374 16:22:27 -20.586578 0.1054 BFGS: 375 16:22:27 -20.599099 0.1003 BFGS: 376 16:22:27 -20.607484 0.0870 BFGS: 377 16:22:27 -20.614925 0.0797 BFGS: 378 16:22:27 -20.624252 0.0661 BFGS: 379 16:22:27 -20.635798 0.0539 BFGS: 380 16:22:27 -20.644671 0.0529 BFGS: 381 16:22:27 -20.653052 0.0521 BFGS: 382 16:22:27 -20.661133 0.0515 BFGS: 383 16:22:27 -20.668961 0.0509 BFGS: 384 16:22:27 -20.676415 0.0502 BFGS: 385 16:22:27 -20.683435 0.0495 BFGS: 386 16:22:27 -20.689903 0.0486 BFGS: 387 16:22:27 -20.695732 0.0476 BFGS: 388 16:22:27 -20.700785 0.0463 BFGS: 389 16:22:27 -20.704910 0.0448 BFGS: 390 16:22:27 -20.708023 0.0428 BFGS: 391 16:22:27 -20.710095 0.0402 BFGS: 392 16:22:27 -20.711132 0.0387 BFGS: 393 16:22:27 -20.713488 0.0355 BFGS: 394 16:22:27 -20.715306 0.0338 BFGS: 395 16:22:27 -20.717444 0.0327 BFGS: 396 16:22:27 -20.720243 0.0315 BFGS: 397 16:22:27 -20.724975 0.0289 BFGS: 398 16:22:27 -20.728715 0.0284 BFGS: 399 16:22:27 -20.731755 0.0274 BFGS: 400 16:22:27 -20.734226 0.0274 BFGS: 401 16:22:27 -20.736175 0.0284 BFGS: 402 16:22:27 -20.737612 0.0289 BFGS: 403 16:22:27 -20.738642 0.0288 BFGS: 404 16:22:27 -20.739447 0.0277 BFGS: 405 16:22:28 -20.740830 0.0247 BFGS: 406 16:22:28 -20.743264 0.0261 BFGS: 407 16:22:28 -20.746257 0.0278 BFGS: 408 16:22:28 -20.748728 0.0331 BFGS: 409 16:22:28 -20.749981 0.0322 BFGS: 410 16:22:28 -20.750832 0.0291 BFGS: 411 16:22:28 -20.751902 0.0261 BFGS: 412 16:22:28 -20.753187 0.0299 BFGS: 413 16:22:28 -20.754595 0.0320 BFGS: 414 16:22:28 -20.756250 0.0319 BFGS: 415 16:22:28 -20.758288 0.0312 BFGS: 416 16:22:28 -20.760667 0.0338 BFGS: 417 16:22:28 -20.763367 0.0370 BFGS: 418 16:22:28 -20.766293 0.0399 BFGS: 419 16:22:28 -20.769376 0.0425 BFGS: 420 16:22:28 -20.772529 0.0448 BFGS: 421 16:22:28 -20.775701 0.0469 BFGS: 422 16:22:28 -20.778843 0.0487 BFGS: 423 16:22:28 -20.781928 0.0503 BFGS: 424 16:22:28 -20.784934 0.0518 BFGS: 425 16:22:28 -20.787838 0.0531 BFGS: 426 16:22:28 -20.790620 0.0542 BFGS: 427 16:22:28 -20.793279 0.0551 BFGS: 428 16:22:28 -20.795900 0.0556 BFGS: 429 16:22:28 -20.798857 0.0556 BFGS: 430 16:22:28 -20.802933 0.0543 BFGS: 431 16:22:28 -20.807967 0.0520 BFGS: 432 16:22:28 -20.813646 0.0491 BFGS: 433 16:22:28 -20.819690 0.0468 BFGS: 434 16:22:28 -20.825748 0.0458 BFGS: 435 16:22:28 -20.831322 0.0442 BFGS: 436 16:22:28 -20.835748 0.0420 BFGS: 437 16:22:28 -20.837792 0.0404 BFGS: 438 16:22:28 -20.838814 0.0401 BFGS: 439 16:22:28 -20.839698 0.0405 BFGS: 440 16:22:28 -20.840422 0.0413 BFGS: 441 16:22:28 -20.841995 0.0428 BFGS: 442 16:22:28 -20.845096 0.0454 BFGS: 443 16:22:28 -20.849545 0.0482 BFGS: 444 16:22:28 -20.854427 0.0507 BFGS: 445 16:22:28 -20.859547 0.0519 BFGS: 446 16:22:28 -20.863663 0.0516 BFGS: 447 16:22:28 -20.865064 0.0490 BFGS: 448 16:22:28 -20.865895 0.0491 BFGS: 449 16:22:28 -20.866441 0.0495 BFGS: 450 16:22:28 -20.867385 0.0503 BFGS: 451 16:22:28 -20.868661 0.0514 BFGS: 452 16:22:28 -20.871043 0.0538 BFGS: 453 16:22:28 -20.874380 0.0567 BFGS: 454 16:22:28 -20.877996 0.0592 BFGS: 455 16:22:28 -20.882085 0.0615 BFGS: 456 16:22:28 -20.886634 0.0637 BFGS: 457 16:22:28 -20.891573 0.0659 BFGS: 458 16:22:28 -20.896809 0.0681 BFGS: 459 16:22:28 -20.902228 0.0703 BFGS: 460 16:22:29 -20.907707 0.0724 BFGS: 461 16:22:29 -20.913098 0.0745 BFGS: 462 16:22:29 -20.918258 0.0765 BFGS: 463 16:22:29 -20.923014 0.0784 BFGS: 464 16:22:29 -20.927075 0.0801 BFGS: 465 16:22:29 -20.930451 0.0815 BFGS: 466 16:22:29 -20.932834 0.0828 BFGS: 467 16:22:29 -20.934743 0.0833 BFGS: 468 16:22:29 -20.935759 0.0844 BFGS: 469 16:22:29 -20.937512 0.0834 BFGS: 470 16:22:29 -20.940872 0.0831 BFGS: 471 16:22:29 -20.946295 0.0825 BFGS: 472 16:22:29 -20.952644 0.0819 BFGS: 473 16:22:29 -20.959351 0.0815 BFGS: 474 16:22:29 -20.966135 0.0812 BFGS: 475 16:22:29 -20.972888 0.0810 BFGS: 476 16:22:29 -20.979467 0.0808 BFGS: 477 16:22:29 -20.985808 0.0807 BFGS: 478 16:22:29 -20.991977 0.0807 BFGS: 479 16:22:29 -20.998017 0.0806 BFGS: 480 16:22:29 -21.003953 0.0804 BFGS: 481 16:22:29 -21.009803 0.0803 BFGS: 482 16:22:29 -21.015576 0.0801 BFGS: 483 16:22:29 -21.021279 0.0799 BFGS: 484 16:22:29 -21.026915 0.0797 BFGS: 485 16:22:29 -21.032484 0.0794 BFGS: 486 16:22:29 -21.037986 0.0792 BFGS: 487 16:22:29 -21.043422 0.0788 BFGS: 488 16:22:29 -21.048729 0.0785 BFGS: 489 16:22:29 -21.053891 0.0781 BFGS: 490 16:22:29 -21.058913 0.0777 BFGS: 491 16:22:29 -21.063798 0.0773 BFGS: 492 16:22:29 -21.068553 0.0769 BFGS: 493 16:22:29 -21.073185 0.0765 BFGS: 494 16:22:29 -21.077699 0.0760 BFGS: 495 16:22:29 -21.082101 0.0756 BFGS: 496 16:22:29 -21.086397 0.0751 BFGS: 497 16:22:29 -21.090592 0.0746 BFGS: 498 16:22:29 -21.094687 0.0741 BFGS: 499 16:22:29 -21.098686 0.0736 BFGS: 500 16:22:29 -21.102590 0.0730 BFGS: 501 16:22:29 -21.106397 0.0724 BFGS: 502 16:22:29 -21.110107 0.0718 BFGS: 503 16:22:29 -21.113716 0.0711 BFGS: 504 16:22:29 -21.117221 0.0704 BFGS: 505 16:22:29 -21.120618 0.0696 BFGS: 506 16:22:29 -21.123902 0.0687 BFGS: 507 16:22:29 -21.127064 0.0677 BFGS: 508 16:22:29 -21.130031 0.0667 BFGS: 509 16:22:29 -21.132812 0.0657 BFGS: 510 16:22:29 -21.135418 0.0646 BFGS: 511 16:22:29 -21.137862 0.0634 BFGS: 512 16:22:29 -21.140161 0.0623 BFGS: 513 16:22:29 -21.142333 0.0610 BFGS: 514 16:22:29 -21.144397 0.0598 BFGS: 515 16:22:29 -21.146373 0.0585 BFGS: 516 16:22:29 -21.148283 0.0572 BFGS: 517 16:22:30 -21.150149 0.0558 BFGS: 518 16:22:30 -21.151992 0.0545 BFGS: 519 16:22:30 -21.153834 0.0531 BFGS: 520 16:22:30 -21.155694 0.0519 BFGS: 521 16:22:30 -21.157591 0.0521 BFGS: 522 16:22:30 -21.159544 0.0522 BFGS: 523 16:22:30 -21.161565 0.0520 BFGS: 524 16:22:30 -21.163672 0.0515 BFGS: 525 16:22:30 -21.165868 0.0508 BFGS: 526 16:22:30 -21.168179 0.0498 BFGS: 527 16:22:30 -21.170583 0.0484 BFGS: 528 16:22:30 -21.173139 0.0468 BFGS: 529 16:22:30 -21.175756 0.0447 BFGS: 530 16:22:30 -21.178612 0.0423 BFGS: 531 16:22:30 -21.181381 0.0392 BFGS: 532 16:22:30 -21.184648 0.0373 BFGS: 533 16:22:30 -21.187385 0.0365 BFGS: 534 16:22:30 -21.191031 0.0358 BFGS: 535 16:22:30 -21.193725 0.0358 BFGS: 536 16:22:30 -21.197187 0.0357 BFGS: 537 16:22:30 -21.198681 0.0359 BFGS: 538 16:22:30 -21.199729 0.0353 BFGS: 539 16:22:30 -21.200610 0.0347 BFGS: 540 16:22:30 -21.201300 0.0342 BFGS: 541 16:22:30 -21.201879 0.0339 BFGS: 542 16:22:30 -21.202386 0.0337 BFGS: 543 16:22:30 -21.202939 0.0337 BFGS: 544 16:22:30 -21.203788 0.0338 BFGS: 545 16:22:30 -21.205172 0.0338 BFGS: 546 16:22:30 -21.207477 0.0336 BFGS: 547 16:22:30 -21.210254 0.0332 BFGS: 548 16:22:30 -21.211835 0.0331 BFGS: 549 16:22:30 -21.212989 0.0331 BFGS: 550 16:22:30 -21.213894 0.0333 BFGS: 551 16:22:30 -21.214597 0.0337 BFGS: 552 16:22:30 -21.215130 0.0341 BFGS: 553 16:22:30 -21.215514 0.0347 BFGS: 554 16:22:30 -21.215795 0.0353 BFGS: 555 16:22:30 -21.216053 0.0357 BFGS: 556 16:22:30 -21.216562 0.0360 BFGS: 557 16:22:30 -21.217468 0.0358 BFGS: 558 16:22:30 -21.218963 0.0348 BFGS: 559 16:22:30 -21.221083 0.0329 BFGS: 560 16:22:30 -21.223587 0.0301 BFGS: 561 16:22:30 -21.225915 0.0268 BFGS: 562 16:22:30 -21.227755 0.0237 BFGS: 563 16:22:30 -21.229106 0.0210 BFGS: 564 16:22:30 -21.230012 0.0188 BFGS: 565 16:22:30 -21.230539 0.0172 BFGS: 566 16:22:30 -21.230713 0.0168 BFGS: 567 16:22:30 -21.230764 0.0172 BFGS: 568 16:22:30 -21.230845 0.0184 BFGS: 569 16:22:30 -21.230895 0.0191 BFGS: 570 16:22:30 -21.231000 0.0199 BFGS: 571 16:22:30 -21.231221 0.0205 BFGS: 572 16:22:30 -21.231664 0.0205 BFGS: 573 16:22:30 -21.232374 0.0192 BFGS: 574 16:22:30 -21.233269 0.0165 BFGS: 575 16:22:30 -21.234240 0.0131 BFGS: 576 16:22:30 -21.235152 0.0092 BFGS: 577 16:22:30 -21.235896 0.0061 BFGS: 578 16:22:31 -21.236383 0.0036 BFGS: 579 16:22:31 -21.236547 0.0014 BFGS: 580 16:22:31 -21.236561 0.0011 BFGS: 581 16:22:31 -21.236568 0.0005 BFGS: 582 16:22:31 -21.236569 0.0003 BFGS: 583 16:22:31 -21.236571 0.0002 BFGS: 584 16:22:31 -21.236571 0.0001 BFGS: 585 16:22:31 -21.236571 0.0000 BFGS: 586 16:22:31 -21.236571 0.0000 BFGS: 587 16:22:31 -21.236571 0.0000 BFGS: 588 16:22:31 -21.236571 0.0000 BFGS: 589 16:22:31 -21.236571 0.0000 BFGS: 590 16:22:31 -21.236571 0.0000 BFGS: 591 16:22:31 -21.236571 0.0000 BFGS: 592 16:22:31 -21.236571 0.0000 BFGS: 593 16:22:31 -21.236571 0.0000 BFGS: 594 16:22:31 -21.236571 0.0000 Minimization converged after 594 steps. Maximum force component: 4.7466616082440856e-09 eV/Angstrom Maximum stress component: 7.636348021800818e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.68741127 0.27549993 0.06686627] [0.31258873 0.27549993 0.43313373] [0.18741127 0.77549993 0.06686627] [0.81258873 0.77549993 0.43313373] [0.31258873 0.72450007 0.93313373] [0.68741127 0.72450007 0.56686627] [0.81258873 0.22450007 0.93313373] [0.18741127 0.22450007 0.56686627] [0.70295411 0.00487391 0.82149916] [0.29704589 0.00487391 0.67850084] [0.20295411 0.50487391 0.82149916] [0.79704589 0.50487391 0.67850084] [0.29704589 0.99512609 0.17850084] [0.70295411 0.99512609 0.32149916] [0.79704589 0.49512609 0.17850084] [0.20295411 0.49512609 0.32149916] [0.6246667 0.92396634 0.04292999] [0.3753333 0.92396634 0.45707001] [0.1246667 0.42396634 0.04292999] [0.8753333 0.42396634 0.45707001] [0.3753333 0.07603366 0.95707001] [0.6246667 0.07603366 0.54292999] [0.8753333 0.57603366 0.95707001] [0.1246667 0.57603366 0.54292999] [0.6783061 0.64996928 0.22670137] [0.3216939 0.64996928 0.27329863] [0.1783061 0.14996928 0.22670137] [0.8216939 0.14996928 0.27329863] [0.3216939 0.35003072 0.77329863] [0.6783061 0.35003072 0.72670137] [0.8216939 0.85003072 0.77329863] [0.1783061 0.85003072 0.72670137] [0.70325521 0.64506077 0.90411826] [0.29674479 0.64506077 0.59588174] [0.20325521 0.14506077 0.90411826] [0.79674479 0.14506077 0.59588174] [0.29674479 0.35493923 0.09588174] [0.70325521 0.35493923 0.40411826] [0.79674479 0.85493923 0.09588174] [0.20325521 0.85493923 0.40411826] [0.56689003 0.1786453 0.83811741] [0.43310997 0.1786453 0.66188259] [0.06689003 0.6786453 0.83811741] [0.93310997 0.6786453 0.66188259] [0.43310997 0.8213547 0.16188259] [0.56689003 0.8213547 0.33811741] [0.93310997 0.3213547 0.16188259] [0.06689003 0.3213547 0.33811741] [0.54370877 0.35709794 0.51265421] [0.45629123 0.35709794 0.98734579] [0.04370877 0.85709794 0.51265421] [0.95629123 0.85709794 0.98734579] [0.45629123 0.64290206 0.48734579] [0.54370877 0.64290206 0.01265421] [0.95629123 0.14290206 0.48734579] [0.04370877 0.14290206 0.01265421] [0.57124336 0.18855879 0.21847037] [0.42875664 0.18855879 0.28152963] [0.07124336 0.68855879 0.21847037] [0.92875664 0.68855879 0.28152963] [0.42875664 0.81144121 0.78152963] [0.57124336 0.81144121 0.71847037] [0.92875664 0.31144121 0.78152963] [0.07124336 0.31144121 0.71847037]] cellpar = Cell([[21.082427799196992, 2.999534959504022e-17, -1.9692646326551333], [1.4068903692262457e-17, 8.60220507897707, -3.0262464379828406e-17], [-0.4756151050781198, -2.6499606884743017e-17, 9.254136001435885]]) forces = [[ 1.49738963e-09 3.40273983e-09 4.30823003e-09] [-1.49738963e-09 3.40273983e-09 -4.30823003e-09] [ 1.49738963e-09 3.40273983e-09 4.30823003e-09] [-1.49738963e-09 3.40273983e-09 -4.30823003e-09] [-1.49738963e-09 -3.40273983e-09 -4.30823003e-09] [ 1.49738963e-09 -3.40273983e-09 4.30823003e-09] [-1.49738963e-09 -3.40273983e-09 -4.30823003e-09] [ 1.49738963e-09 -3.40273983e-09 4.30823003e-09] [-3.24542649e-09 -2.46518368e-09 -3.00719438e-09] [ 3.24542649e-09 -2.46518368e-09 3.00719438e-09] [-3.24542649e-09 -2.46518368e-09 -3.00719438e-09] [ 3.24542649e-09 -2.46518368e-09 3.00719438e-09] [ 3.24542649e-09 2.46518368e-09 3.00719438e-09] [-3.24542649e-09 2.46518368e-09 -3.00719438e-09] [ 3.24542649e-09 2.46518368e-09 3.00719438e-09] [-3.24542649e-09 2.46518368e-09 -3.00719438e-09] [ 2.27443129e-09 1.82325061e-09 -1.18653135e-11] [-2.27443129e-09 1.82325061e-09 1.18653135e-11] [ 2.27443129e-09 1.82325061e-09 -1.18653135e-11] [-2.27443129e-09 1.82325061e-09 1.18653135e-11] [-2.27443129e-09 -1.82325061e-09 1.18653135e-11] [ 2.27443129e-09 -1.82325061e-09 -1.18653135e-11] [-2.27443129e-09 -1.82325061e-09 1.18653135e-11] [ 2.27443129e-09 -1.82325061e-09 -1.18653135e-11] [ 1.12454353e-09 -7.80140666e-10 -2.02683533e-09] [-1.12454353e-09 -7.80140666e-10 2.02683533e-09] [ 1.12454353e-09 -7.80140666e-10 -2.02683533e-09] [-1.12454353e-09 -7.80140666e-10 2.02683533e-09] [-1.12454353e-09 7.80140666e-10 2.02683533e-09] [ 1.12454353e-09 7.80140666e-10 -2.02683533e-09] [-1.12454353e-09 7.80140666e-10 2.02683533e-09] [ 1.12454353e-09 7.80140666e-10 -2.02683533e-09] [ 2.93697076e-09 4.67493628e-10 4.74666161e-09] [-2.93697076e-09 4.67493628e-10 -4.74666161e-09] [ 2.93697076e-09 4.67493628e-10 4.74666161e-09] [-2.93697076e-09 4.67493628e-10 -4.74666161e-09] [-2.93697076e-09 -4.67493628e-10 -4.74666161e-09] [ 2.93697076e-09 -4.67493628e-10 4.74666161e-09] [-2.93697076e-09 -4.67493628e-10 -4.74666161e-09] [ 2.93697076e-09 -4.67493628e-10 4.74666161e-09] [-4.62554221e-09 -2.38525407e-10 2.75856310e-09] [ 4.62554221e-09 -2.38525407e-10 -2.75856310e-09] [-4.62554221e-09 -2.38525407e-10 2.75856310e-09] [ 4.62554221e-09 -2.38525407e-10 -2.75856310e-09] [ 4.62554221e-09 2.38525407e-10 -2.75856310e-09] [-4.62554221e-09 2.38525407e-10 2.75856310e-09] [ 4.62554221e-09 2.38525407e-10 -2.75856310e-09] [-4.62554221e-09 2.38525407e-10 2.75856310e-09] [-3.04842921e-09 2.61265337e-09 -1.41244253e-09] [ 3.04842921e-09 2.61265337e-09 1.41244253e-09] [-3.04842921e-09 2.61265337e-09 -1.41244253e-09] [ 3.04842921e-09 2.61265337e-09 1.41244253e-09] [ 3.04842921e-09 -2.61265337e-09 1.41244253e-09] [-3.04842921e-09 -2.61265337e-09 -1.41244253e-09] [ 3.04842921e-09 -2.61265337e-09 1.41244253e-09] [-3.04842921e-09 -2.61265337e-09 -1.41244253e-09] [-2.76073909e-09 -2.00077792e-10 -1.34798561e-09] [ 2.76073909e-09 -2.00077792e-10 1.34798561e-09] [-2.76073909e-09 -2.00077792e-10 -1.34798561e-09] [ 2.76073909e-09 -2.00077792e-10 1.34798561e-09] [ 2.76073909e-09 2.00077792e-10 1.34798561e-09] [-2.76073909e-09 2.00077792e-10 -1.34798561e-09] [ 2.76073909e-09 2.00077792e-10 1.34798561e-09] [-2.76073909e-09 2.00077792e-10 -1.34798561e-09]] stress = [-7.63634802e-11 -6.95314373e-12 4.62043691e-11 -6.84423963e-29 4.63615550e-11 1.30451177e-28] energy per atom = -0.33182142450575525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0