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_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== 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 09:38:49 176.884609 4.777445 BFGS: 1 09:38:49 166.661424 4.165411 BFGS: 2 09:38:49 156.581559 3.886438 BFGS: 3 09:38:50 147.729546 3.737184 BFGS: 4 09:38:50 139.947184 3.603408 BFGS: 5 09:38:50 133.061793 3.482144 BFGS: 6 09:38:50 126.932063 3.372285 BFGS: 7 09:38:50 121.455430 3.277987 BFGS: 8 09:38:50 116.579349 3.195072 BFGS: 9 09:38:50 112.234690 3.118354 BFGS: 10 09:38:50 108.345114 3.046381 BFGS: 11 09:38:50 104.848080 2.981038 BFGS: 12 09:38:50 101.702915 2.923021 BFGS: 13 09:38:50 98.873357 2.869617 BFGS: 14 09:38:50 96.315138 2.819796 BFGS: 15 09:38:51 93.983245 2.773600 BFGS: 16 09:38:51 91.841026 2.732066 BFGS: 17 09:38:51 89.858493 2.695541 BFGS: 18 09:38:51 88.011844 2.661302 BFGS: 19 09:38:51 86.283461 2.627733 BFGS: 20 09:38:51 84.659030 2.594523 BFGS: 21 09:38:51 83.126519 2.561460 BFGS: 22 09:38:51 81.675606 2.528351 BFGS: 23 09:38:52 80.297199 2.497908 BFGS: 24 09:38:52 78.983087 2.470842 BFGS: 25 09:38:52 77.725720 2.445447 BFGS: 26 09:38:52 76.518370 2.420659 BFGS: 27 09:38:52 75.355008 2.396220 BFGS: 28 09:38:52 74.230885 2.372101 BFGS: 29 09:38:52 73.146178 2.348519 BFGS: 30 09:38:52 72.100184 2.326398 BFGS: 31 09:38:53 71.095427 2.308399 BFGS: 32 09:38:53 70.134611 2.296527 BFGS: 33 09:38:53 69.217351 2.289916 BFGS: 34 09:38:53 68.341555 2.285733 BFGS: 35 09:38:53 67.506648 2.281858 BFGS: 36 09:38:53 66.711401 2.277394 BFGS: 37 09:38:54 65.953109 2.272150 BFGS: 38 09:38:54 65.228368 2.266268 BFGS: 39 09:38:54 64.533721 2.260013 BFGS: 40 09:38:54 63.865986 2.253638 BFGS: 41 09:38:54 63.222396 2.247252 BFGS: 42 09:38:54 62.600696 2.240775 BFGS: 43 09:38:54 61.999123 2.234134 BFGS: 44 09:38:54 61.416237 2.227408 BFGS: 45 09:38:55 60.850809 2.220693 BFGS: 46 09:38:55 60.301775 2.214055 BFGS: 47 09:38:55 59.768213 2.207496 BFGS: 48 09:38:55 59.249339 2.200949 BFGS: 49 09:38:56 58.744491 2.194322 BFGS: 50 09:38:56 58.253267 2.187904 BFGS: 51 09:38:56 57.776038 2.182214 BFGS: 52 09:38:56 57.313398 2.177141 BFGS: 53 09:38:57 56.865299 2.172376 BFGS: 54 09:38:57 56.431089 2.167711 BFGS: 55 09:38:57 56.009692 2.163029 BFGS: 56 09:38:58 55.599787 2.158263 BFGS: 57 09:38:58 55.200059 2.153358 BFGS: 58 09:38:58 54.809430 2.148257 BFGS: 59 09:38:59 54.427081 2.142934 BFGS: 60 09:38:59 54.052301 2.137406 BFGS: 61 09:39:00 53.684443 2.131697 BFGS: 62 09:39:00 53.322924 2.125832 BFGS: 63 09:39:00 52.967221 2.119838 BFGS: 64 09:39:01 52.616863 2.113740 BFGS: 65 09:39:01 52.271428 2.107563 BFGS: 66 09:39:01 51.930538 2.101332 BFGS: 67 09:39:02 51.593851 2.095069 BFGS: 68 09:39:02 51.261059 2.088793 BFGS: 69 09:39:03 50.931888 2.082518 BFGS: 70 09:39:03 50.606095 2.076250 BFGS: 71 09:39:03 50.283465 2.069986 BFGS: 72 09:39:04 49.963816 2.063711 BFGS: 73 09:39:05 49.646992 2.057401 BFGS: 74 09:39:05 49.332866 2.051036 BFGS: 75 09:39:06 49.021325 2.044606 BFGS: 76 09:39:07 48.712268 2.038109 BFGS: 77 09:39:07 48.405605 2.031545 BFGS: 78 09:39:08 48.101252 2.024914 BFGS: 79 09:39:08 47.799135 2.018216 BFGS: 80 09:39:09 47.499187 2.011448 BFGS: 81 09:39:10 47.201346 2.004611 BFGS: 82 09:39:10 46.905558 1.997703 BFGS: 83 09:39:11 46.611773 1.990722 BFGS: 84 09:39:11 46.319950 1.983665 BFGS: 85 09:39:12 46.030049 1.976531 BFGS: 86 09:39:13 45.742036 1.969316 BFGS: 87 09:39:13 45.455882 1.962018 BFGS: 88 09:39:13 45.171562 1.954633 BFGS: 89 09:39:13 44.889052 1.947158 BFGS: 90 09:39:14 44.608334 1.939588 BFGS: 91 09:39:14 44.329393 1.931920 BFGS: 92 09:39:15 44.052214 1.924148 BFGS: 93 09:39:15 43.776787 1.916267 BFGS: 94 09:39:15 43.503102 1.908272 BFGS: 95 09:39:15 43.231150 1.900157 BFGS: 96 09:39:16 42.960925 1.891916 BFGS: 97 09:39:16 42.692420 1.883543 BFGS: 98 09:39:17 42.425629 1.875033 BFGS: 99 09:39:18 42.160545 1.866380 BFGS: 100 09:39:18 41.897161 1.857580 BFGS: 101 09:39:19 41.635470 1.848629 BFGS: 102 09:39:19 41.375462 1.839528 BFGS: 103 09:39:20 41.117127 1.830274 BFGS: 104 09:39:20 40.860454 1.820871 BFGS: 105 09:39:21 40.605427 1.811323 BFGS: 106 09:39:22 40.352031 1.801633 BFGS: 107 09:39:23 40.100246 1.791811 BFGS: 108 09:39:23 39.850049 1.781866 BFGS: 109 09:39:24 39.601412 1.771811 BFGS: 110 09:39:24 39.354303 1.761661 BFGS: 111 09:39:25 39.108685 1.751436 BFGS: 112 09:39:25 38.864517 1.741158 BFGS: 113 09:39:25 38.621753 1.730856 BFGS: 114 09:39:25 38.380340 1.720559 BFGS: 115 09:39:25 38.140227 1.710303 BFGS: 116 09:39:26 37.901354 1.700128 BFGS: 117 09:39:26 37.663664 1.690076 BFGS: 118 09:39:27 37.427101 1.680191 BFGS: 119 09:39:27 37.191611 1.670518 BFGS: 120 09:39:28 36.957153 1.661095 BFGS: 121 09:39:28 36.723697 1.654692 BFGS: 122 09:39:28 36.491234 1.648554 BFGS: 123 09:39:29 36.259771 1.642512 BFGS: 124 09:39:29 36.029319 1.636556 BFGS: 125 09:39:30 35.799893 1.630691 BFGS: 126 09:39:31 35.571509 1.624922 BFGS: 127 09:39:31 35.344184 1.619253 BFGS: 128 09:39:33 35.117933 1.613688 BFGS: 129 09:39:34 34.892770 1.608231 BFGS: 130 09:39:34 34.668707 1.602890 BFGS: 131 09:39:35 34.445793 1.597671 BFGS: 132 09:39:36 34.224148 1.592578 BFGS: 133 09:39:36 34.003793 1.587611 BFGS: 134 09:39:37 33.784748 1.582768 BFGS: 135 09:39:37 33.567035 1.578039 BFGS: 136 09:39:38 33.350671 1.573411 BFGS: 137 09:39:39 33.135671 1.568867 BFGS: 138 09:39:40 32.922047 1.564385 BFGS: 139 09:39:40 32.709808 1.559948 BFGS: 140 09:39:40 32.498957 1.555540 BFGS: 141 09:39:41 32.289496 1.551152 BFGS: 142 09:39:42 32.081423 1.546782 BFGS: 143 09:39:42 31.874736 1.542427 BFGS: 144 09:39:43 31.669432 1.538086 BFGS: 145 09:39:43 31.465509 1.533757 BFGS: 146 09:39:43 31.262960 1.529440 BFGS: 147 09:39:43 31.061781 1.525134 BFGS: 148 09:39:44 30.861963 1.520837 BFGS: 149 09:39:44 30.663496 1.516550 BFGS: 150 09:39:44 30.466370 1.512271 BFGS: 151 09:39:44 30.270569 1.508001 BFGS: 152 09:39:45 30.076078 1.503741 BFGS: 153 09:39:45 29.882877 1.499491 BFGS: 154 09:39:45 29.690946 1.495251 BFGS: 155 09:39:45 29.500258 1.491025 BFGS: 156 09:39:45 29.310788 1.486813 BFGS: 157 09:39:46 29.122503 1.482617 BFGS: 158 09:39:46 28.935370 1.478441 BFGS: 159 09:39:47 28.749353 1.474287 BFGS: 160 09:39:47 28.564413 1.470156 BFGS: 161 09:39:48 28.380508 1.466052 BFGS: 162 09:39:49 28.197594 1.461976 BFGS: 163 09:39:50 28.015628 1.457927 BFGS: 164 09:39:50 27.834569 1.453904 BFGS: 165 09:39:51 27.654379 1.449900 BFGS: 166 09:39:51 27.475027 1.445910 BFGS: 167 09:39:52 27.296492 1.441926 BFGS: 168 09:39:52 27.118762 1.437941 BFGS: 169 09:39:52 26.941831 1.433953 BFGS: 170 09:39:53 26.765695 1.429963 BFGS: 171 09:39:53 26.590357 1.425974 BFGS: 172 09:39:54 26.415822 1.421991 BFGS: 173 09:39:54 26.242098 1.418018 BFGS: 174 09:39:55 26.069198 1.414058 BFGS: 175 09:39:56 25.897131 1.410111 BFGS: 176 09:39:56 25.725904 1.406177 BFGS: 177 09:39:57 25.555521 1.402252 BFGS: 178 09:39:58 25.385982 1.398335 BFGS: 179 09:39:59 25.217283 1.394423 BFGS: 180 09:39:59 25.049418 1.390513 BFGS: 181 09:40:00 24.882379 1.386603 BFGS: 182 09:40:01 24.716156 1.382692 BFGS: 183 09:40:01 24.550741 1.378777 BFGS: 184 09:40:02 24.386123 1.374859 BFGS: 185 09:40:02 24.222295 1.370936 BFGS: 186 09:40:03 24.059249 1.367009 BFGS: 187 09:40:03 23.896976 1.363076 BFGS: 188 09:40:04 23.735471 1.359138 BFGS: 189 09:40:04 23.574725 1.355194 BFGS: 190 09:40:04 23.414733 1.351246 BFGS: 191 09:40:05 23.255487 1.347291 BFGS: 192 09:40:06 23.096980 1.343332 BFGS: 193 09:40:06 22.939202 1.339367 BFGS: 194 09:40:06 22.782145 1.335398 BFGS: 195 09:40:07 22.625800 1.331423 BFGS: 196 09:40:08 22.470159 1.327442 BFGS: 197 09:40:08 22.315213 1.323457 BFGS: 198 09:40:09 22.160956 1.319467 BFGS: 199 09:40:09 22.007379 1.315471 BFGS: 200 09:40:10 21.854477 1.311470 BFGS: 201 09:40:10 21.702245 1.307464 BFGS: 202 09:40:10 21.550676 1.303453 BFGS: 203 09:40:10 21.399768 1.299437 BFGS: 204 09:40:10 21.249518 1.295415 BFGS: 205 09:40:10 21.099924 1.291388 BFGS: 206 09:40:11 20.950986 1.287357 BFGS: 207 09:40:11 20.802704 1.283319 BFGS: 208 09:40:11 20.655079 1.279277 BFGS: 209 09:40:11 20.508110 1.275230 BFGS: 210 09:40:11 20.361799 1.271177 BFGS: 211 09:40:11 20.216146 1.267119 BFGS: 212 09:40:11 20.071149 1.263056 BFGS: 213 09:40:12 19.926811 1.258988 BFGS: 214 09:40:12 19.783130 1.254914 BFGS: 215 09:40:12 19.640106 1.250835 BFGS: 216 09:40:12 19.497738 1.246750 BFGS: 217 09:40:12 19.356026 1.242660 BFGS: 218 09:40:12 19.214967 1.238564 BFGS: 219 09:40:13 19.074561 1.234462 BFGS: 220 09:40:14 18.934806 1.230355 BFGS: 221 09:40:14 18.795698 1.226241 BFGS: 222 09:40:15 18.657236 1.222120 BFGS: 223 09:40:16 18.519416 1.217993 BFGS: 224 09:40:17 18.382235 1.213858 BFGS: 225 09:40:17 18.245688 1.209716 BFGS: 226 09:40:18 18.109772 1.205566 BFGS: 227 09:40:19 17.974481 1.201408 BFGS: 228 09:40:19 17.839810 1.197242 BFGS: 229 09:40:20 17.705754 1.193067 BFGS: 230 09:40:20 17.572306 1.188882 BFGS: 231 09:40:20 17.439460 1.184688 BFGS: 232 09:40:21 17.307209 1.180484 BFGS: 233 09:40:22 17.175546 1.176270 BFGS: 234 09:40:23 17.044465 1.172046 BFGS: 235 09:40:23 16.913958 1.167812 BFGS: 236 09:40:24 16.784018 1.163568 BFGS: 237 09:40:24 16.654639 1.159314 BFGS: 238 09:40:25 16.525814 1.155049 BFGS: 239 09:40:25 16.397535 1.150774 BFGS: 240 09:40:25 16.269796 1.146488 BFGS: 241 09:40:26 16.142591 1.142192 BFGS: 242 09:40:26 16.015913 1.137884 BFGS: 243 09:40:26 15.889756 1.133565 BFGS: 244 09:40:26 15.764115 1.129234 BFGS: 245 09:40:27 15.638983 1.124891 BFGS: 246 09:40:28 15.514355 1.120536 BFGS: 247 09:40:29 15.390226 1.116168 BFGS: 248 09:40:29 15.266591 1.111787 BFGS: 249 09:40:30 15.143446 1.107392 BFGS: 250 09:40:30 15.020787 1.102984 BFGS: 251 09:40:31 14.898609 1.098562 BFGS: 252 09:40:31 14.776910 1.094125 BFGS: 253 09:40:31 14.655685 1.089675 BFGS: 254 09:40:32 14.534931 1.085211 BFGS: 255 09:40:32 14.414645 1.080733 BFGS: 256 09:40:32 14.294823 1.076242 BFGS: 257 09:40:32 14.175463 1.071736 BFGS: 258 09:40:33 14.056561 1.067217 BFGS: 259 09:40:33 13.938114 1.062684 BFGS: 260 09:40:33 13.820120 1.058138 BFGS: 261 09:40:34 13.702575 1.053579 BFGS: 262 09:40:34 13.585478 1.049007 BFGS: 263 09:40:34 13.468824 1.044422 BFGS: 264 09:40:34 13.352612 1.039824 BFGS: 265 09:40:35 13.236839 1.035214 BFGS: 266 09:40:35 13.121503 1.030592 BFGS: 267 09:40:35 13.006601 1.025958 BFGS: 268 09:40:36 12.892131 1.021313 BFGS: 269 09:40:36 12.778091 1.016656 BFGS: 270 09:40:36 12.664479 1.011989 BFGS: 271 09:40:37 12.551292 1.007311 BFGS: 272 09:40:37 12.438529 1.002623 BFGS: 273 09:40:38 12.326188 0.997925 BFGS: 274 09:40:38 12.214267 0.993218 BFGS: 275 09:40:38 12.102765 0.988502 BFGS: 276 09:40:39 11.991679 0.983777 BFGS: 277 09:40:39 11.881010 0.979044 BFGS: 278 09:40:39 11.770754 0.974304 BFGS: 279 09:40:39 11.660911 0.969556 BFGS: 280 09:40:40 11.551481 0.964801 BFGS: 281 09:40:41 11.442460 0.960040 BFGS: 282 09:40:41 11.333850 0.955273 BFGS: 283 09:40:41 11.225650 0.950501 BFGS: 284 09:40:42 11.117857 0.945724 BFGS: 285 09:40:42 11.010473 0.940942 BFGS: 286 09:40:43 10.903496 0.936156 BFGS: 287 09:40:43 10.796926 0.931366 BFGS: 288 09:40:44 10.690763 0.926573 BFGS: 289 09:40:44 10.585008 0.921776 BFGS: 290 09:40:45 10.479659 0.916978 BFGS: 291 09:40:45 10.374718 0.912176 BFGS: 292 09:40:46 10.270185 0.907373 BFGS: 293 09:40:46 10.166059 0.902569 BFGS: 294 09:40:47 10.062342 0.897763 BFGS: 295 09:40:47 9.959033 0.892956 BFGS: 296 09:40:48 9.856135 0.888148 BFGS: 297 09:40:48 9.753647 0.883339 BFGS: 298 09:40:49 9.651571 0.878530 BFGS: 299 09:40:49 9.549907 0.873721 BFGS: 300 09:40:50 9.448656 0.868911 BFGS: 301 09:40:50 9.347820 0.864101 BFGS: 302 09:40:50 9.247399 0.859291 BFGS: 303 09:40:51 9.147396 0.854482 BFGS: 304 09:40:51 9.047811 0.849672 BFGS: 305 09:40:51 8.948646 0.844862 BFGS: 306 09:40:51 8.849902 0.840052 BFGS: 307 09:40:51 8.751582 0.835243 BFGS: 308 09:40:51 8.653687 0.830433 BFGS: 309 09:40:51 8.556218 0.825623 BFGS: 310 09:40:52 8.459179 0.820814 BFGS: 311 09:40:52 8.362572 0.816003 BFGS: 312 09:40:52 8.266399 0.811193 BFGS: 313 09:40:53 8.170663 0.806382 BFGS: 314 09:40:53 8.075366 0.801569 BFGS: 315 09:40:54 7.980513 0.796756 BFGS: 316 09:40:55 7.886107 0.791942 BFGS: 317 09:40:55 7.792150 0.787125 BFGS: 318 09:40:55 7.698646 0.782307 BFGS: 319 09:40:56 7.605600 0.777486 BFGS: 320 09:40:56 7.513014 0.772662 BFGS: 321 09:40:56 7.420894 0.767835 BFGS: 322 09:40:57 7.329243 0.763004 BFGS: 323 09:40:57 7.238066 0.758169 BFGS: 324 09:40:58 7.147366 0.753328 BFGS: 325 09:40:58 7.057148 0.748483 BFGS: 326 09:40:59 6.967418 0.743630 BFGS: 327 09:41:00 6.878179 0.738772 BFGS: 328 09:41:00 6.789436 0.733906 BFGS: 329 09:41:00 6.701194 0.729031 BFGS: 330 09:41:00 6.613458 0.724149 BFGS: 331 09:41:01 6.526232 0.719257 BFGS: 332 09:41:01 6.439522 0.714355 BFGS: 333 09:41:01 6.353332 0.709442 BFGS: 334 09:41:01 6.267668 0.704518 BFGS: 335 09:41:02 6.182534 0.699583 BFGS: 336 09:41:02 6.097935 0.694635 BFGS: 337 09:41:03 6.013876 0.689675 BFGS: 338 09:41:03 5.930363 0.684701 BFGS: 339 09:41:03 5.847400 0.679713 BFGS: 340 09:41:04 5.764991 0.674711 BFGS: 341 09:41:04 5.683142 0.669695 BFGS: 342 09:41:05 5.601857 0.664664 BFGS: 343 09:41:06 5.521140 0.659617 BFGS: 344 09:41:06 5.440997 0.654555 BFGS: 345 09:41:07 5.361430 0.649478 BFGS: 346 09:41:07 5.282445 0.644385 BFGS: 347 09:41:08 5.204045 0.639276 BFGS: 348 09:41:08 5.126233 0.634152 BFGS: 349 09:41:09 5.049014 0.629013 BFGS: 350 09:41:09 4.972389 0.623859 BFGS: 351 09:41:09 4.896362 0.618691 BFGS: 352 09:41:10 4.820935 0.613508 BFGS: 353 09:41:10 4.746111 0.608313 BFGS: 354 09:41:11 4.671891 0.603106 BFGS: 355 09:41:11 4.598277 0.597887 BFGS: 356 09:41:11 4.525270 0.592658 BFGS: 357 09:41:12 4.452871 0.587420 BFGS: 358 09:41:12 4.381080 0.582175 BFGS: 359 09:41:12 4.309898 0.576924 BFGS: 360 09:41:12 4.239324 0.571669 BFGS: 361 09:41:12 4.169358 0.566413 BFGS: 362 09:41:13 4.099999 0.561157 BFGS: 363 09:41:13 4.031246 0.555904 BFGS: 364 09:41:13 3.963097 0.550657 BFGS: 365 09:41:13 3.895550 0.545418 BFGS: 366 09:41:13 3.828602 0.540190 BFGS: 367 09:41:14 3.762251 0.534977 BFGS: 368 09:41:14 3.696494 0.529782 BFGS: 369 09:41:14 3.631326 0.524607 BFGS: 370 09:41:15 3.566743 0.519456 BFGS: 371 09:41:15 3.502740 0.514333 BFGS: 372 09:41:16 3.439312 0.509239 BFGS: 373 09:41:16 3.376454 0.504178 BFGS: 374 09:41:16 3.314159 0.499153 BFGS: 375 09:41:16 3.252421 0.494164 BFGS: 376 09:41:17 3.191234 0.489213 BFGS: 377 09:41:17 3.130590 0.484301 BFGS: 378 09:41:18 3.070484 0.479427 BFGS: 379 09:41:18 3.010908 0.474590 BFGS: 380 09:41:18 2.951858 0.469787 BFGS: 381 09:41:19 2.893327 0.465016 BFGS: 382 09:41:19 2.835311 0.460273 BFGS: 383 09:41:19 2.777807 0.455556 BFGS: 384 09:41:20 2.720811 0.450861 BFGS: 385 09:41:20 2.664322 0.446186 BFGS: 386 09:41:20 2.608336 0.441528 BFGS: 387 09:41:20 2.552853 0.436885 BFGS: 388 09:41:21 2.497871 0.432255 BFGS: 389 09:41:21 2.443389 0.427637 BFGS: 390 09:41:21 2.389406 0.423028 BFGS: 391 09:41:21 2.335922 0.418427 BFGS: 392 09:41:21 2.282937 0.413831 BFGS: 393 09:41:22 2.230450 0.409237 BFGS: 394 09:41:22 2.178461 0.404641 BFGS: 395 09:41:22 2.126971 0.400041 BFGS: 396 09:41:22 2.075980 0.395430 BFGS: 397 09:41:23 2.025488 0.390806 BFGS: 398 09:41:23 1.975496 0.386163 BFGS: 399 09:41:23 1.926006 0.381498 BFGS: 400 09:41:23 1.877019 0.376808 BFGS: 401 09:41:24 1.828537 0.372089 BFGS: 402 09:41:24 1.780562 0.367341 BFGS: 403 09:41:25 1.733097 0.362561 BFGS: 404 09:41:25 1.686146 0.357750 BFGS: 405 09:41:25 1.639712 0.352906 BFGS: 406 09:41:25 1.593800 0.348029 BFGS: 407 09:41:25 1.548414 0.343119 BFGS: 408 09:41:26 1.503557 0.338174 BFGS: 409 09:41:26 1.459237 0.333194 BFGS: 410 09:41:26 1.415457 0.328178 BFGS: 411 09:41:27 1.372222 0.323127 BFGS: 412 09:41:27 1.329540 0.318038 BFGS: 413 09:41:27 1.287415 0.312912 BFGS: 414 09:41:28 1.245854 0.307747 BFGS: 415 09:41:28 1.204864 0.302544 BFGS: 416 09:41:28 1.164450 0.297301 BFGS: 417 09:41:28 1.124620 0.292019 BFGS: 418 09:41:28 1.085381 0.286696 BFGS: 419 09:41:29 1.046740 0.281331 BFGS: 420 09:41:29 1.008704 0.275926 BFGS: 421 09:41:29 0.971282 0.270479 BFGS: 422 09:41:29 0.934480 0.264990 BFGS: 423 09:41:30 0.898308 0.259459 BFGS: 424 09:41:30 0.862772 0.253886 BFGS: 425 09:41:30 0.827880 0.248270 BFGS: 426 09:41:30 0.793642 0.242613 BFGS: 427 09:41:30 0.760066 0.236915 BFGS: 428 09:41:31 0.727158 0.231176 BFGS: 429 09:41:31 0.694929 0.225397 BFGS: 430 09:41:31 0.663386 0.219579 BFGS: 431 09:41:31 0.632538 0.213724 BFGS: 432 09:41:31 0.602392 0.207833 BFGS: 433 09:41:32 0.572956 0.201907 BFGS: 434 09:41:32 0.544240 0.195949 BFGS: 435 09:41:32 0.516250 0.189962 BFGS: 436 09:41:32 0.488995 0.183947 BFGS: 437 09:41:32 0.462483 0.177909 BFGS: 438 09:41:32 0.436719 0.171851 BFGS: 439 09:41:33 0.411713 0.165777 BFGS: 440 09:41:33 0.387471 0.159691 BFGS: 441 09:41:33 0.363999 0.153599 BFGS: 442 09:41:33 0.341304 0.147505 BFGS: 443 09:41:34 0.319393 0.141417 BFGS: 444 09:41:34 0.298271 0.135341 BFGS: 445 09:41:34 0.277943 0.129283 BFGS: 446 09:41:34 0.258414 0.123253 BFGS: 447 09:41:35 0.239689 0.117259 BFGS: 448 09:41:35 0.221770 0.111310 BFGS: 449 09:41:35 0.204660 0.105417 BFGS: 450 09:41:35 0.188361 0.099588 BFGS: 451 09:41:35 0.172874 0.094083 BFGS: 452 09:41:36 0.158196 0.089836 BFGS: 453 09:41:36 0.144327 0.085566 BFGS: 454 09:41:36 0.131262 0.081281 BFGS: 455 09:41:36 0.118996 0.076989 BFGS: 456 09:41:36 0.107519 0.072698 BFGS: 457 09:41:37 0.096823 0.068420 BFGS: 458 09:41:37 0.086893 0.064168 BFGS: 459 09:41:37 0.077715 0.059954 BFGS: 460 09:41:37 0.069268 0.055796 BFGS: 461 09:41:37 0.061532 0.051708 BFGS: 462 09:41:37 0.054480 0.047710 BFGS: 463 09:41:37 0.048083 0.043821 BFGS: 464 09:41:38 0.042311 0.040060 BFGS: 465 09:41:38 0.037126 0.036448 BFGS: 466 09:41:38 0.032492 0.033004 BFGS: 467 09:41:38 0.028369 0.029746 BFGS: 468 09:41:38 0.024715 0.026984 BFGS: 469 09:41:38 0.021489 0.026580 BFGS: 470 09:41:38 0.018649 0.026072 BFGS: 471 09:41:38 0.016156 0.025458 BFGS: 472 09:41:38 0.013971 0.024739 BFGS: 473 09:41:39 0.012059 0.023916 BFGS: 474 09:41:39 0.010389 0.022996 BFGS: 475 09:41:39 0.008931 0.021985 BFGS: 476 09:41:39 0.007660 0.020894 BFGS: 477 09:41:39 0.006555 0.019734 BFGS: 478 09:41:39 0.005595 0.018515 BFGS: 479 09:41:39 0.004764 0.017455 BFGS: 480 09:41:39 0.004047 0.016840 BFGS: 481 09:41:40 0.003429 0.015983 BFGS: 482 09:41:40 0.002897 0.014927 BFGS: 483 09:41:40 0.002439 0.013723 BFGS: 484 09:41:40 0.002046 0.012423 BFGS: 485 09:41:40 0.001709 0.011082 BFGS: 486 09:41:41 0.001419 0.009747 BFGS: 487 09:41:41 0.001172 0.008460 BFGS: 488 09:41:41 0.000960 0.007250 BFGS: 489 09:41:41 0.000781 0.006132 BFGS: 490 09:41:41 0.000630 0.005116 BFGS: 491 09:41:41 0.000504 0.004204 BFGS: 492 09:41:41 0.000400 0.003397 BFGS: 493 09:41:41 0.000315 0.002693 BFGS: 494 09:41:42 0.000246 0.002339 BFGS: 495 09:41:42 0.000192 0.002094 BFGS: 496 09:41:42 0.000148 0.001867 BFGS: 497 09:41:42 0.000115 0.001656 BFGS: 498 09:41:42 0.000090 0.001461 BFGS: 499 09:41:43 0.000073 0.001282 BFGS: 500 09:41:43 0.000066 0.001116 BFGS: 501 09:41:43 0.000066 0.001100 BFGS: 502 09:41:44 0.000064 0.001013 BFGS: 503 09:41:44 0.000059 0.000851 BFGS: 504 09:41:44 0.000048 0.000759 BFGS: 505 09:41:45 0.000030 0.000618 BFGS: 506 09:41:45 0.000015 0.000365 BFGS: 507 09:41:45 0.000008 0.000195 BFGS: 508 09:41:45 0.000004 0.000102 BFGS: 509 09:41:46 0.000003 0.000057 BFGS: 510 09:41:46 0.000002 0.000037 BFGS: 511 09:41:46 0.000001 0.000027 BFGS: 512 09:41:46 0.000001 0.000028 BFGS: 513 09:41:46 0.000001 0.000028 BFGS: 514 09:41:46 0.000001 0.000027 BFGS: 515 09:41:46 0.000001 0.000030 BFGS: 516 09:41:47 0.000001 0.000031 BFGS: 517 09:41:47 0.000001 0.000028 BFGS: 518 09:41:47 0.000001 0.000027 BFGS: 519 09:41:47 0.000001 0.000025 BFGS: 520 09:41:47 0.000001 0.000025 BFGS: 521 09:41:47 0.000001 0.000023 BFGS: 522 09:41:47 0.000001 0.000021 BFGS: 523 09:41:48 0.000001 0.000019 BFGS: 524 09:41:48 0.000001 0.000016 BFGS: 525 09:41:48 0.000000 0.000014 BFGS: 526 09:41:48 0.000000 0.000009 BFGS: 527 09:41:48 0.000000 0.000005 BFGS: 528 09:41:49 0.000000 0.000003 BFGS: 529 09:41:49 0.000000 0.000001 BFGS: 530 09:41:49 0.000000 0.000001 BFGS: 531 09:41:49 0.000000 0.000000 BFGS: 532 09:41:49 0.000000 0.000000 BFGS: 533 09:41:50 0.000000 0.000000 BFGS: 534 09:41:50 0.000000 0.000000 BFGS: 535 09:41:50 0.000000 0.000000 BFGS: 536 09:41:50 0.000000 0.000000 BFGS: 537 09:41:50 0.000000 0.000000 BFGS: 538 09:41:50 0.000000 0.000000 BFGS: 539 09:41:50 0.000000 0.000000 Minimization converged after 539 steps. Maximum force component: 3.738951837727902e-09 eV/Angstrom Maximum stress component: 2.1351417201164438e-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 = [[0.67439761 0.24735614 0.0839339 ] [0.32560239 0.24735614 0.4160661 ] [0.17439761 0.74735614 0.0839339 ] [0.82560239 0.74735614 0.4160661 ] [0.32560239 0.75264386 0.9160661 ] [0.67439761 0.75264386 0.5839339 ] [0.82560239 0.25264386 0.9160661 ] [0.17439761 0.25264386 0.5839339 ] [0.696371 0.93614309 0.89317742] [0.303629 0.93614309 0.60682258] [0.196371 0.43614309 0.89317742] [0.803629 0.43614309 0.60682258] [0.303629 0.06385691 0.10682258] [0.696371 0.06385691 0.39317742] [0.803629 0.56385691 0.10682258] [0.196371 0.56385691 0.39317742] [0.56340874 0.94270363 0.07982823] [0.43659126 0.94270363 0.42017177] [0.06340874 0.44270363 0.07982823] [0.93659126 0.44270363 0.42017177] [0.43659126 0.05729637 0.92017177] [0.56340874 0.05729637 0.57982823] [0.93659126 0.55729637 0.92017177] [0.06340874 0.55729637 0.57982823] [0.66575222 0.77034363 0.20989381] [0.33424778 0.77034363 0.29010619] [0.16575222 0.27034363 0.20989381] [0.83424778 0.27034363 0.29010619] [0.33424778 0.22965637 0.79010619] [0.66575222 0.22965637 0.70989381] [0.83424778 0.72965637 0.79010619] [0.16575222 0.72965637 0.70989381] [0.70874102 0.56577429 0.87770955] [0.29125898 0.56577429 0.62229045] [0.20874102 0.06577429 0.87770955] [0.79125898 0.06577429 0.62229045] [0.29125898 0.43422571 0.12229045] [0.70874102 0.43422571 0.37770955] [0.79125898 0.93422571 0.12229045] [0.20874102 0.93422571 0.37770955] [0.54161364 0.24426052 0.88979047] [0.45838636 0.24426052 0.61020953] [0.04161364 0.74426052 0.88979047] [0.95838636 0.74426052 0.61020953] [0.45838636 0.75573948 0.11020953] [0.54161364 0.75573948 0.38979047] [0.95838636 0.25573948 0.11020953] [0.04161364 0.25573948 0.38979047] [0.59771263 0.47819118 0.54090232] [0.40228737 0.47819118 0.95909768] [0.09771263 0.97819118 0.54090232] [0.90228737 0.97819118 0.95909768] [0.40228737 0.52180882 0.45909768] [0.59771263 0.52180882 0.04090232] [0.90228737 0.02180882 0.45909768] [0.09771263 0.02180882 0.04090232] [0.56338877 0.253998 0.26426134] [0.43661123 0.253998 0.23573866] [0.06338877 0.753998 0.26426134] [0.93661123 0.753998 0.23573866] [0.43661123 0.746002 0.73573866] [0.56338877 0.746002 0.76426134] [0.93661123 0.246002 0.73573866] [0.06338877 0.246002 0.76426134]] cellpar = Cell([[36.570871353157955, -8.733860492143193e-18, 0.12721139877840365], [-2.6057886387463254e-18, 12.7089370929879, -3.75934829126259e-17], [0.33708083463164823, -3.563617552999354e-17, 12.172017108780016]]) forces = [[-7.45242349e-13 -1.30619448e-12 -1.96910396e-12] [ 7.45242349e-13 -1.30619448e-12 1.96910396e-12] [-7.45242349e-13 -1.30619448e-12 -1.96910396e-12] [ 7.45242349e-13 -1.30619448e-12 1.96910396e-12] [ 7.45242349e-13 1.30619448e-12 1.96910396e-12] [-7.45242349e-13 1.30619448e-12 -1.96910396e-12] [ 7.45242349e-13 1.30619448e-12 1.96910396e-12] [-7.45242349e-13 1.30619448e-12 -1.96910396e-12] [ 3.05876724e-13 3.64227837e-13 -8.67161056e-13] [-3.05876724e-13 3.64227837e-13 8.67161056e-13] [ 3.05876724e-13 3.64227837e-13 -8.67161056e-13] [-3.05876724e-13 3.64227837e-13 8.67161056e-13] [-3.05876724e-13 -3.64227837e-13 8.67161056e-13] [ 3.05876724e-13 -3.64227837e-13 -8.67161056e-13] [-3.05876724e-13 -3.64227837e-13 8.67161056e-13] [ 3.05876724e-13 -3.64227837e-13 -8.67161056e-13] [ 2.12021581e-19 7.27403717e-19 -1.15414412e-18] [-2.12021581e-19 7.27403717e-19 1.15414412e-18] [ 2.12021581e-19 7.27403717e-19 -1.15414412e-18] [-2.12021581e-19 7.27403717e-19 1.15414412e-18] [-2.12021581e-19 -7.27403717e-19 1.15414412e-18] [ 2.12021581e-19 -7.27403717e-19 -1.15414412e-18] [-2.12021581e-19 -7.27403717e-19 1.15414412e-18] [ 2.12021581e-19 -7.27403717e-19 -1.15414412e-18] [-3.05876724e-13 -6.92195531e-13 8.67161056e-13] [ 3.05876724e-13 -6.92195531e-13 -8.67161056e-13] [-3.05876724e-13 -6.92195531e-13 8.67161056e-13] [ 3.05876724e-13 -6.92195531e-13 -8.67161056e-13] [ 3.05876724e-13 6.92195531e-13 -8.67161056e-13] [-3.05876724e-13 6.92195531e-13 8.67161056e-13] [ 3.05876724e-13 6.92195531e-13 -8.67161056e-13] [-3.05876724e-13 6.92195531e-13 8.67161056e-13] [ 3.73895184e-09 5.20175199e-10 -1.83872787e-09] [-3.73895184e-09 5.20175199e-10 1.83872787e-09] [ 3.73895184e-09 5.20175199e-10 -1.83872787e-09] [-3.73895184e-09 5.20175199e-10 1.83872787e-09] [-3.73895184e-09 -5.20175199e-10 1.83872787e-09] [ 3.73895184e-09 -5.20175199e-10 -1.83872787e-09] [-3.73895184e-09 -5.20175199e-10 1.83872787e-09] [ 3.73895184e-09 -5.20175199e-10 -1.83872787e-09] [-5.85339038e-11 -9.82005466e-11 -5.14054206e-11] [ 5.85339038e-11 -9.82005466e-11 5.14054206e-11] [-5.85339038e-11 -9.82005466e-11 -5.14054206e-11] [ 5.85339038e-11 -9.82005466e-11 5.14054206e-11] [ 5.85339038e-11 9.82005466e-11 5.14054206e-11] [-5.85339038e-11 9.82005466e-11 -5.14054206e-11] [ 5.85339038e-11 9.82005466e-11 5.14054206e-11] [-5.85339038e-11 9.82005466e-11 -5.14054206e-11] [-3.67967269e-09 4.23280846e-10 1.89210239e-09] [ 3.67967269e-09 4.23280846e-10 -1.89210239e-09] [-3.67967269e-09 4.23280846e-10 1.89210239e-09] [ 3.67967269e-09 4.23280846e-10 -1.89210239e-09] [ 3.67967269e-09 -4.23280846e-10 -1.89210239e-09] [-3.67967269e-09 -4.23280846e-10 1.89210239e-09] [ 3.67967269e-09 -4.23280846e-10 -1.89210239e-09] [-3.67967269e-09 -4.23280846e-10 1.89210239e-09] [-2.29050404e-20 -6.60693222e-20 5.26902794e-20] [ 2.29050404e-20 -6.60693222e-20 -5.26902794e-20] [-2.29050404e-20 -6.60693222e-20 5.26902794e-20] [ 2.29050404e-20 -6.60693222e-20 -5.26902794e-20] [ 2.29050404e-20 6.60693222e-20 -5.26902794e-20] [-2.29050404e-20 6.60693222e-20 5.26902794e-20] [ 2.29050404e-20 6.60693222e-20 -5.26902794e-20] [-2.29050404e-20 6.60693222e-20 5.26902794e-20]] stress = [-2.13514172e-11 -9.08785410e-13 -5.28396119e-12 1.12565151e-27 1.02714257e-11 -2.18840187e-27] energy per atom = 4.927488252965117e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0