element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 17:01:11 29.295040 5.4146 BFGS: 1 17:01:12 23.200506 4.5542 BFGS: 2 17:01:12 18.088837 3.8134 BFGS: 3 17:01:12 13.800313 3.1811 BFGS: 4 17:01:12 10.240639 2.6738 BFGS: 5 17:01:12 7.299960 2.2429 BFGS: 6 17:01:12 4.874569 1.8749 BFGS: 7 17:01:12 2.880902 1.5591 BFGS: 8 17:01:12 1.252409 1.2866 BFGS: 9 17:01:12 -0.063533 1.0499 BFGS: 10 17:01:12 -1.108212 0.8753 BFGS: 11 17:01:12 -1.913743 0.7267 BFGS: 12 17:01:12 -2.503544 0.5968 BFGS: 13 17:01:12 -2.891604 0.4837 BFGS: 14 17:01:12 -3.112320 0.3842 BFGS: 15 17:01:12 -3.217095 0.4303 BFGS: 16 17:01:12 -3.278565 0.4451 BFGS: 17 17:01:12 -3.421544 0.4179 BFGS: 18 17:01:12 -3.585582 0.4143 BFGS: 19 17:01:12 -3.767486 0.4546 BFGS: 20 17:01:12 -3.961109 0.4788 BFGS: 21 17:01:12 -4.158577 0.4847 BFGS: 22 17:01:13 -4.344959 0.4712 BFGS: 23 17:01:13 -4.507965 0.4390 BFGS: 24 17:01:13 -4.644408 0.3880 BFGS: 25 17:01:13 -4.750841 0.3175 BFGS: 26 17:01:13 -4.823539 0.3266 BFGS: 27 17:01:13 -4.866476 0.3544 BFGS: 28 17:01:13 -4.938156 0.3715 BFGS: 29 17:01:13 -5.062458 0.3507 BFGS: 30 17:01:13 -5.173063 0.2779 BFGS: 31 17:01:13 -5.253424 0.2032 BFGS: 32 17:01:13 -5.307269 0.1998 BFGS: 33 17:01:13 -5.320280 0.1974 BFGS: 34 17:01:13 -5.324402 0.1965 BFGS: 35 17:01:13 -5.331047 0.1950 BFGS: 36 17:01:13 -5.349636 0.1896 BFGS: 37 17:01:13 -5.375238 0.1818 BFGS: 38 17:01:13 -5.401779 0.1744 BFGS: 39 17:01:13 -5.429534 0.1673 BFGS: 40 17:01:14 -5.458174 0.1603 BFGS: 41 17:01:14 -5.487399 0.1536 BFGS: 42 17:01:14 -5.516996 0.1513 BFGS: 43 17:01:14 -5.546827 0.1603 BFGS: 44 17:01:14 -5.576837 0.1702 BFGS: 45 17:01:14 -5.607010 0.1811 BFGS: 46 17:01:14 -5.637795 0.1926 BFGS: 47 17:01:14 -5.669390 0.2047 BFGS: 48 17:01:14 -5.701762 0.2175 BFGS: 49 17:01:14 -5.734680 0.2311 BFGS: 50 17:01:14 -5.767772 0.2458 BFGS: 51 17:01:14 -5.800568 0.2616 BFGS: 52 17:01:14 -5.832509 0.2786 BFGS: 53 17:01:14 -5.863500 0.2958 BFGS: 54 17:01:14 -5.893403 0.3125 BFGS: 55 17:01:14 -5.922093 0.3278 BFGS: 56 17:01:14 -5.949467 0.3412 BFGS: 57 17:01:14 -5.975443 0.3520 BFGS: 58 17:01:14 -5.999945 0.3596 BFGS: 59 17:01:15 -6.022882 0.3636 BFGS: 60 17:01:15 -6.044134 0.3639 BFGS: 61 17:01:15 -6.063555 0.3600 BFGS: 62 17:01:15 -6.080986 0.3522 BFGS: 63 17:01:15 -6.096298 0.3405 BFGS: 64 17:01:15 -6.109480 0.3253 BFGS: 65 17:01:15 -6.120819 0.3075 BFGS: 66 17:01:15 -6.131269 0.2883 BFGS: 67 17:01:15 -6.142905 0.3119 BFGS: 68 17:01:15 -6.158275 0.3278 BFGS: 69 17:01:15 -6.178733 0.3329 BFGS: 70 17:01:15 -6.204241 0.3270 BFGS: 71 17:01:15 -6.233934 0.3108 BFGS: 72 17:01:15 -6.266444 0.2853 BFGS: 73 17:01:15 -6.300066 0.2519 BFGS: 74 17:01:15 -6.332929 0.2238 BFGS: 75 17:01:15 -6.363214 0.2203 BFGS: 76 17:01:15 -6.389347 0.2160 BFGS: 77 17:01:15 -6.410129 0.2113 BFGS: 78 17:01:15 -6.424872 0.2067 BFGS: 79 17:01:15 -6.433036 0.2043 BFGS: 80 17:01:15 -6.438287 0.2046 BFGS: 81 17:01:15 -6.448977 0.2103 BFGS: 82 17:01:15 -6.460762 0.2185 BFGS: 83 17:01:15 -6.477439 0.2198 BFGS: 84 17:01:15 -6.497288 0.1932 BFGS: 85 17:01:15 -6.513829 0.1549 BFGS: 86 17:01:16 -6.521674 0.1486 BFGS: 87 17:01:16 -6.525334 0.1450 BFGS: 88 17:01:16 -6.526186 0.1445 BFGS: 89 17:01:16 -6.528320 0.1431 BFGS: 90 17:01:16 -6.532144 0.1394 BFGS: 91 17:01:16 -6.540166 0.1487 BFGS: 92 17:01:16 -6.550628 0.1710 BFGS: 93 17:01:16 -6.558212 0.1896 BFGS: 94 17:01:16 -6.560765 0.1929 BFGS: 95 17:01:16 -6.561345 0.1904 BFGS: 96 17:01:16 -6.561777 0.1882 BFGS: 97 17:01:16 -6.562981 0.1841 BFGS: 98 17:01:16 -6.565696 0.1788 BFGS: 99 17:01:16 -6.570708 0.1741 BFGS: 100 17:01:16 -6.575833 0.1723 BFGS: 101 17:01:16 -6.581170 0.1721 BFGS: 102 17:01:16 -6.586598 0.1730 BFGS: 103 17:01:16 -6.591980 0.1746 BFGS: 104 17:01:16 -6.597188 0.1768 BFGS: 105 17:01:16 -6.602111 0.1795 BFGS: 106 17:01:16 -6.606658 0.1825 BFGS: 107 17:01:16 -6.610761 0.1857 BFGS: 108 17:01:16 -6.614373 0.1892 BFGS: 109 17:01:16 -6.617468 0.1929 BFGS: 110 17:01:16 -6.620043 0.1967 BFGS: 111 17:01:16 -6.622124 0.2006 BFGS: 112 17:01:16 -6.623785 0.2047 BFGS: 113 17:01:16 -6.625181 0.2087 BFGS: 114 17:01:17 -6.626590 0.2127 BFGS: 115 17:01:17 -6.628361 0.2164 BFGS: 116 17:01:17 -6.630735 0.2196 BFGS: 117 17:01:17 -6.633781 0.2223 BFGS: 118 17:01:17 -6.637452 0.2244 BFGS: 119 17:01:17 -6.641650 0.2259 BFGS: 120 17:01:17 -6.646243 0.2269 BFGS: 121 17:01:17 -6.651086 0.2274 BFGS: 122 17:01:17 -6.656020 0.2275 BFGS: 123 17:01:17 -6.660889 0.2272 BFGS: 124 17:01:17 -6.665546 0.2267 BFGS: 125 17:01:17 -6.669857 0.2259 BFGS: 126 17:01:17 -6.673710 0.2250 BFGS: 127 17:01:17 -6.677014 0.2240 BFGS: 128 17:01:17 -6.679697 0.2229 BFGS: 129 17:01:17 -6.681707 0.2217 BFGS: 130 17:01:17 -6.683015 0.2203 BFGS: 131 17:01:17 -6.683632 0.2188 BFGS: 132 17:01:17 -6.683844 0.2181 BFGS: 133 17:01:17 -6.685097 0.2135 BFGS: 134 17:01:17 -6.686744 0.2070 BFGS: 135 17:01:17 -6.689864 0.1951 BFGS: 136 17:01:17 -6.693092 0.1845 BFGS: 137 17:01:17 -6.696650 0.1747 BFGS: 138 17:01:17 -6.700497 0.1658 BFGS: 139 17:01:17 -6.704513 0.1576 BFGS: 140 17:01:17 -6.708531 0.1500 BFGS: 141 17:01:17 -6.712342 0.1427 BFGS: 142 17:01:18 -6.715132 0.1370 BFGS: 143 17:01:18 -6.716881 0.1331 BFGS: 144 17:01:18 -6.718023 0.1305 BFGS: 145 17:01:18 -6.718776 0.1289 BFGS: 146 17:01:18 -6.719273 0.1281 BFGS: 147 17:01:18 -6.719616 0.1283 BFGS: 148 17:01:18 -6.719905 0.1294 BFGS: 149 17:01:18 -6.720224 0.1317 BFGS: 150 17:01:18 -6.720715 0.1355 BFGS: 151 17:01:18 -6.721419 0.1399 BFGS: 152 17:01:18 -6.722504 0.1439 BFGS: 153 17:01:18 -6.723885 0.1445 BFGS: 154 17:01:18 -6.724688 0.1399 BFGS: 155 17:01:18 -6.724906 0.1357 BFGS: 156 17:01:18 -6.724959 0.1337 BFGS: 157 17:01:18 -6.724971 0.1335 BFGS: 158 17:01:18 -6.724983 0.1332 BFGS: 159 17:01:18 -6.724988 0.1333 BFGS: 160 17:01:18 -6.725015 0.1335 BFGS: 161 17:01:18 -6.725063 0.1338 BFGS: 162 17:01:18 -6.725195 0.1345 BFGS: 163 17:01:18 -6.725514 0.1356 BFGS: 164 17:01:18 -6.726343 0.1375 BFGS: 165 17:01:18 -6.728456 0.1403 BFGS: 166 17:01:18 -6.732974 0.1435 BFGS: 167 17:01:18 -6.738514 0.1453 BFGS: 168 17:01:18 -6.744956 0.1461 BFGS: 169 17:01:18 -6.752064 0.1464 BFGS: 170 17:01:18 -6.759662 0.1462 BFGS: 171 17:01:18 -6.767628 0.1457 BFGS: 172 17:01:18 -6.775871 0.1449 BFGS: 173 17:01:18 -6.784321 0.1439 BFGS: 174 17:01:18 -6.792917 0.1426 BFGS: 175 17:01:18 -6.801602 0.1412 BFGS: 176 17:01:18 -6.810321 0.1397 BFGS: 177 17:01:18 -6.819016 0.1381 BFGS: 178 17:01:18 -6.827621 0.1364 BFGS: 179 17:01:18 -6.836067 0.1346 BFGS: 180 17:01:18 -6.844273 0.1328 BFGS: 181 17:01:18 -6.852172 0.1312 BFGS: 182 17:01:18 -6.859777 0.1296 BFGS: 183 17:01:18 -6.867785 0.1278 BFGS: 184 17:01:18 -6.875558 0.1260 BFGS: 185 17:01:18 -6.884187 0.1233 BFGS: 186 17:01:18 -6.892479 0.1207 BFGS: 187 17:01:18 -6.901566 0.1181 BFGS: 188 17:01:18 -6.910943 0.1149 BFGS: 189 17:01:18 -6.920214 0.1116 BFGS: 190 17:01:18 -6.929340 0.1080 BFGS: 191 17:01:18 -6.938297 0.1044 BFGS: 192 17:01:18 -6.947076 0.1007 BFGS: 193 17:01:18 -6.955680 0.0969 BFGS: 194 17:01:18 -6.964134 0.0932 BFGS: 195 17:01:18 -6.972530 0.0899 BFGS: 196 17:01:18 -6.981341 0.0862 BFGS: 197 17:01:18 -6.990249 0.0825 BFGS: 198 17:01:18 -6.999238 0.0787 BFGS: 199 17:01:18 -7.008253 0.0750 BFGS: 200 17:01:18 -7.017264 0.0714 BFGS: 201 17:01:18 -7.026279 0.0722 BFGS: 202 17:01:18 -7.035283 0.0731 BFGS: 203 17:01:18 -7.044266 0.0739 BFGS: 204 17:01:18 -7.053217 0.0746 BFGS: 205 17:01:18 -7.062124 0.0752 BFGS: 206 17:01:18 -7.070977 0.0756 BFGS: 207 17:01:18 -7.079766 0.0773 BFGS: 208 17:01:18 -7.088484 0.0793 BFGS: 209 17:01:19 -7.097125 0.0812 BFGS: 210 17:01:19 -7.105685 0.0828 BFGS: 211 17:01:19 -7.114163 0.0843 BFGS: 212 17:01:19 -7.122560 0.0856 BFGS: 213 17:01:19 -7.130879 0.0868 BFGS: 214 17:01:19 -7.139125 0.0878 BFGS: 215 17:01:19 -7.147307 0.0887 BFGS: 216 17:01:19 -7.155434 0.0894 BFGS: 217 17:01:19 -7.163515 0.0900 BFGS: 218 17:01:19 -7.171563 0.0905 BFGS: 219 17:01:19 -7.179588 0.0909 BFGS: 220 17:01:19 -7.187600 0.0912 BFGS: 221 17:01:19 -7.195609 0.0913 BFGS: 222 17:01:19 -7.203621 0.0913 BFGS: 223 17:01:19 -7.211641 0.0911 BFGS: 224 17:01:19 -7.219674 0.0907 BFGS: 225 17:01:19 -7.227722 0.0902 BFGS: 226 17:01:19 -7.235789 0.0894 BFGS: 227 17:01:19 -7.243875 0.0885 BFGS: 228 17:01:19 -7.251981 0.0873 BFGS: 229 17:01:19 -7.260106 0.0858 BFGS: 230 17:01:19 -7.268247 0.0841 BFGS: 231 17:01:19 -7.276403 0.0820 BFGS: 232 17:01:19 -7.284570 0.0796 BFGS: 233 17:01:19 -7.292744 0.0769 BFGS: 234 17:01:19 -7.300923 0.0737 BFGS: 235 17:01:19 -7.309110 0.0701 BFGS: 236 17:01:19 -7.317310 0.0660 BFGS: 237 17:01:19 -7.325538 0.0614 BFGS: 238 17:01:19 -7.333823 0.0562 BFGS: 239 17:01:19 -7.342217 0.0504 BFGS: 240 17:01:19 -7.350812 0.0437 BFGS: 241 17:01:19 -7.358900 0.0368 BFGS: 242 17:01:19 -7.366496 0.0370 BFGS: 243 17:01:19 -7.373820 0.0404 BFGS: 244 17:01:19 -7.381064 0.0442 BFGS: 245 17:01:19 -7.388350 0.0485 BFGS: 246 17:01:19 -7.395570 0.0549 BFGS: 247 17:01:19 -7.404565 0.0642 BFGS: 248 17:01:19 -7.417769 0.0693 BFGS: 249 17:01:19 -7.437616 0.0778 BFGS: 250 17:01:19 -7.462790 0.0780 BFGS: 251 17:01:19 -7.486847 0.0818 BFGS: 252 17:01:19 -7.508816 0.0856 BFGS: 253 17:01:19 -7.524786 0.0857 BFGS: 254 17:01:19 -7.536319 0.0847 BFGS: 255 17:01:19 -7.544944 0.0881 BFGS: 256 17:01:19 -7.551684 0.0940 BFGS: 257 17:01:19 -7.557281 0.0956 BFGS: 258 17:01:19 -7.562330 0.0900 BFGS: 259 17:01:19 -7.567049 0.0787 BFGS: 260 17:01:19 -7.571566 0.0757 BFGS: 261 17:01:19 -7.575751 0.0713 BFGS: 262 17:01:19 -7.579460 0.0644 BFGS: 263 17:01:19 -7.580940 0.0588 BFGS: 264 17:01:19 -7.581715 0.0541 BFGS: 265 17:01:19 -7.582107 0.0502 BFGS: 266 17:01:19 -7.582319 0.0477 BFGS: 267 17:01:19 -7.582418 0.0465 BFGS: 268 17:01:19 -7.582462 0.0459 BFGS: 269 17:01:19 -7.582484 0.0456 BFGS: 270 17:01:19 -7.582497 0.0454 BFGS: 271 17:01:19 -7.582509 0.0453 BFGS: 272 17:01:19 -7.582518 0.0459 BFGS: 273 17:01:19 -7.582523 0.0464 BFGS: 274 17:01:19 -7.582526 0.0465 BFGS: 275 17:01:19 -7.582527 0.0466 BFGS: 276 17:01:19 -7.582528 0.0466 BFGS: 277 17:01:19 -7.582529 0.0467 BFGS: 278 17:01:19 -7.582529 0.0468 BFGS: 279 17:01:19 -7.582529 0.0468 BFGS: 280 17:01:19 -7.582529 0.0468 BFGS: 281 17:01:19 -7.582529 0.0469 BFGS: 282 17:01:19 -7.582529 0.0469 BFGS: 283 17:01:19 -7.582529 0.0469 BFGS: 284 17:01:19 -7.582529 0.0469 BFGS: 285 17:01:19 -7.582529 0.0469 BFGS: 286 17:01:19 -7.582529 0.0469 BFGS: 287 17:01:19 -7.582529 0.0469 BFGS: 288 17:01:19 -7.582530 0.0469 BFGS: 289 17:01:19 -7.582531 0.0470 BFGS: 290 17:01:19 -7.582533 0.0470 BFGS: 291 17:01:20 -7.582540 0.0471 BFGS: 292 17:01:20 -7.582557 0.0473 BFGS: 293 17:01:20 -7.582602 0.0475 BFGS: 294 17:01:20 -7.582720 0.0484 BFGS: 295 17:01:20 -7.583026 0.0505 BFGS: 296 17:01:20 -7.583806 0.0532 BFGS: 297 17:01:20 -7.585721 0.0559 BFGS: 298 17:01:20 -7.589893 0.0555 BFGS: 299 17:01:20 -7.593438 0.0518 BFGS: 300 17:01:20 -7.596851 0.0467 BFGS: 301 17:01:20 -7.600087 0.0409 BFGS: 302 17:01:20 -7.603058 0.0345 BFGS: 303 17:01:20 -7.605659 0.0276 BFGS: 304 17:01:20 -7.607792 0.0203 BFGS: 305 17:01:20 -7.609361 0.0127 BFGS: 306 17:01:20 -7.610280 0.0048 BFGS: 307 17:01:20 -7.610509 0.0016 BFGS: 308 17:01:20 -7.610520 0.0005 BFGS: 309 17:01:20 -7.610522 0.0001 BFGS: 310 17:01:20 -7.610522 0.0000 BFGS: 311 17:01:20 -7.610522 0.0000 BFGS: 312 17:01:20 -7.610522 0.0000 BFGS: 313 17:01:20 -7.610522 0.0000 BFGS: 314 17:01:20 -7.610522 0.0000 BFGS: 315 17:01:20 -7.610522 0.0000 BFGS: 316 17:01:20 -7.610522 0.0000 Minimization converged after 316 steps. Maximum force component: 5.4286357977243946e-09 eV/Angstrom Maximum stress component: 1.2394101035213827e-10 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'] basis = [[1.23263219e-32 0.00000000e+00 3.25077975e-01] [5.00000000e-01 5.00000000e-01 1.74922025e-01] [4.74438243e-34 1.10023333e-34 6.74922025e-01] [5.00000000e-01 5.00000000e-01 8.25077975e-01] [6.10573776e-01 2.71418161e-01 0.00000000e+00] [3.89426224e-01 7.28581839e-01 1.15694358e-36] [8.89426224e-01 7.71418161e-01 5.00000000e-01] [1.10573776e-01 2.28581839e-01 5.00000000e-01] [2.52265394e-01 2.39476517e-02 1.18771484e-01] [7.47734606e-01 9.76052348e-01 1.18771484e-01] [2.47734606e-01 5.23947652e-01 3.81228516e-01] [7.52265394e-01 4.76052348e-01 3.81228516e-01] [7.47734606e-01 9.76052348e-01 8.81228516e-01] [2.52265394e-01 2.39476517e-02 8.81228516e-01] [7.52265394e-01 4.76052348e-01 6.18771484e-01] [2.47734606e-01 5.23947652e-01 6.18771484e-01] [9.84021983e-01 3.13661782e-01 1.97924809e-01] [1.59780169e-02 6.86338218e-01 1.97924809e-01] [5.15978017e-01 8.13661782e-01 3.02075191e-01] [4.84021983e-01 1.86338218e-01 3.02075191e-01] [1.59780169e-02 6.86338218e-01 8.02075191e-01] [9.84021983e-01 3.13661782e-01 8.02075191e-01] [4.84021983e-01 1.86338218e-01 6.97924809e-01] [5.15978017e-01 8.13661782e-01 6.97924809e-01]] cellpar = Cell([[5.7876353723266325, -1.0248747736182303e-35, 0.0], [-2.498061847708223e-35, 8.502894685781936, 0.0], [0.0, 0.0, 13.252708502590284]]) forces = [[ 0.00000000e+00 0.00000000e+00 4.74515085e-10] [ 0.00000000e+00 0.00000000e+00 -4.74515085e-10] [ 0.00000000e+00 0.00000000e+00 -4.74515085e-10] [ 0.00000000e+00 0.00000000e+00 4.74515085e-10] [-5.42863580e-09 -3.75612603e-09 0.00000000e+00] [ 5.42863580e-09 3.75612603e-09 0.00000000e+00] [ 5.42863580e-09 -3.75612603e-09 0.00000000e+00] [-5.42863580e-09 3.75612603e-09 0.00000000e+00] [ 1.13215708e-09 2.40856070e-09 -2.31430749e-09] [-1.13215708e-09 -2.40856070e-09 -2.31430749e-09] [-1.13215708e-09 2.40856070e-09 2.31430749e-09] [ 1.13215708e-09 -2.40856070e-09 2.31430749e-09] [-1.13215708e-09 -2.40856070e-09 2.31430749e-09] [ 1.13215708e-09 2.40856070e-09 2.31430749e-09] [ 1.13215708e-09 -2.40856070e-09 -2.31430749e-09] [-1.13215708e-09 2.40856070e-09 -2.31430749e-09] [ 2.83818010e-09 2.12633462e-09 -2.08331833e-09] [-2.83818010e-09 -2.12633462e-09 -2.08331833e-09] [-2.83818010e-09 2.12633462e-09 2.08331833e-09] [ 2.83818010e-09 -2.12633462e-09 2.08331833e-09] [-2.83818010e-09 -2.12633462e-09 2.08331833e-09] [ 2.83818010e-09 2.12633462e-09 2.08331833e-09] [ 2.83818010e-09 -2.12633462e-09 -2.08331833e-09] [-2.83818010e-09 2.12633462e-09 -2.08331833e-09]] stress = [-1.23941010e-10 -1.18714469e-10 -1.16979143e-10 0.00000000e+00 0.00000000e+00 2.00374515e-33] energy per atom = -0.31710508106732094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0