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 16:22:13 176.884609 4.7774 BFGS: 1 16:22:13 166.661424 4.1654 BFGS: 2 16:22:13 156.581559 3.8864 BFGS: 3 16:22:13 147.729546 3.7372 BFGS: 4 16:22:13 139.947184 3.6034 BFGS: 5 16:22:13 133.061793 3.4821 BFGS: 6 16:22:13 126.932063 3.3723 BFGS: 7 16:22:14 121.455430 3.2780 BFGS: 8 16:22:14 116.579349 3.1951 BFGS: 9 16:22:14 112.234690 3.1184 BFGS: 10 16:22:14 108.345114 3.0464 BFGS: 11 16:22:14 104.848080 2.9810 BFGS: 12 16:22:14 101.702915 2.9230 BFGS: 13 16:22:14 98.873357 2.8696 BFGS: 14 16:22:14 96.315138 2.8198 BFGS: 15 16:22:14 93.983245 2.7736 BFGS: 16 16:22:14 91.841026 2.7321 BFGS: 17 16:22:14 89.858493 2.6955 BFGS: 18 16:22:14 88.011844 2.6613 BFGS: 19 16:22:14 86.283461 2.6277 BFGS: 20 16:22:14 84.659030 2.5945 BFGS: 21 16:22:14 83.126519 2.5615 BFGS: 22 16:22:14 81.675606 2.5284 BFGS: 23 16:22:14 80.297199 2.4979 BFGS: 24 16:22:14 78.983087 2.4708 BFGS: 25 16:22:14 77.725720 2.4454 BFGS: 26 16:22:14 76.518370 2.4207 BFGS: 27 16:22:15 75.355008 2.3962 BFGS: 28 16:22:15 74.230885 2.3721 BFGS: 29 16:22:15 73.146178 2.3485 BFGS: 30 16:22:15 72.100184 2.3264 BFGS: 31 16:22:15 71.095427 2.3084 BFGS: 32 16:22:15 70.134611 2.2965 BFGS: 33 16:22:15 69.217351 2.2899 BFGS: 34 16:22:15 68.341555 2.2857 BFGS: 35 16:22:15 67.506648 2.2819 BFGS: 36 16:22:15 66.711401 2.2774 BFGS: 37 16:22:15 65.953109 2.2722 BFGS: 38 16:22:15 65.228368 2.2663 BFGS: 39 16:22:15 64.533721 2.2600 BFGS: 40 16:22:15 63.865986 2.2536 BFGS: 41 16:22:15 63.222396 2.2473 BFGS: 42 16:22:15 62.600696 2.2408 BFGS: 43 16:22:15 61.999123 2.2341 BFGS: 44 16:22:15 61.416237 2.2274 BFGS: 45 16:22:15 60.850809 2.2207 BFGS: 46 16:22:15 60.301775 2.2141 BFGS: 47 16:22:16 59.768213 2.2075 BFGS: 48 16:22:16 59.249339 2.2009 BFGS: 49 16:22:16 58.744491 2.1943 BFGS: 50 16:22:16 58.253267 2.1879 BFGS: 51 16:22:16 57.776038 2.1822 BFGS: 52 16:22:16 57.313398 2.1771 BFGS: 53 16:22:16 56.865299 2.1724 BFGS: 54 16:22:16 56.431089 2.1677 BFGS: 55 16:22:16 56.009692 2.1630 BFGS: 56 16:22:16 55.599787 2.1583 BFGS: 57 16:22:16 55.200059 2.1534 BFGS: 58 16:22:16 54.809430 2.1483 BFGS: 59 16:22:16 54.427081 2.1429 BFGS: 60 16:22:16 54.052301 2.1374 BFGS: 61 16:22:16 53.684443 2.1317 BFGS: 62 16:22:16 53.322924 2.1258 BFGS: 63 16:22:16 52.967221 2.1198 BFGS: 64 16:22:16 52.616863 2.1137 BFGS: 65 16:22:16 52.271428 2.1076 BFGS: 66 16:22:16 51.930538 2.1013 BFGS: 67 16:22:16 51.593851 2.0951 BFGS: 68 16:22:17 51.261059 2.0888 BFGS: 69 16:22:17 50.931888 2.0825 BFGS: 70 16:22:17 50.606095 2.0763 BFGS: 71 16:22:17 50.283465 2.0700 BFGS: 72 16:22:17 49.963816 2.0637 BFGS: 73 16:22:17 49.646992 2.0574 BFGS: 74 16:22:17 49.332866 2.0510 BFGS: 75 16:22:17 49.021325 2.0446 BFGS: 76 16:22:17 48.712268 2.0381 BFGS: 77 16:22:17 48.405605 2.0315 BFGS: 78 16:22:17 48.101252 2.0249 BFGS: 79 16:22:17 47.799135 2.0182 BFGS: 80 16:22:17 47.499187 2.0114 BFGS: 81 16:22:17 47.201346 2.0046 BFGS: 82 16:22:17 46.905558 1.9977 BFGS: 83 16:22:17 46.611773 1.9907 BFGS: 84 16:22:17 46.319950 1.9837 BFGS: 85 16:22:17 46.030049 1.9765 BFGS: 86 16:22:17 45.742036 1.9693 BFGS: 87 16:22:17 45.455882 1.9620 BFGS: 88 16:22:17 45.171562 1.9546 BFGS: 89 16:22:17 44.889052 1.9472 BFGS: 90 16:22:17 44.608334 1.9396 BFGS: 91 16:22:18 44.329393 1.9319 BFGS: 92 16:22:18 44.052214 1.9241 BFGS: 93 16:22:18 43.776787 1.9163 BFGS: 94 16:22:18 43.503102 1.9083 BFGS: 95 16:22:18 43.231150 1.9002 BFGS: 96 16:22:18 42.960925 1.8919 BFGS: 97 16:22:18 42.692420 1.8835 BFGS: 98 16:22:18 42.425629 1.8750 BFGS: 99 16:22:18 42.160545 1.8664 BFGS: 100 16:22:18 41.897161 1.8576 BFGS: 101 16:22:18 41.635470 1.8486 BFGS: 102 16:22:18 41.375462 1.8395 BFGS: 103 16:22:18 41.117127 1.8303 BFGS: 104 16:22:18 40.860454 1.8209 BFGS: 105 16:22:18 40.605427 1.8113 BFGS: 106 16:22:18 40.352031 1.8016 BFGS: 107 16:22:18 40.100246 1.7918 BFGS: 108 16:22:18 39.850049 1.7819 BFGS: 109 16:22:18 39.601412 1.7718 BFGS: 110 16:22:18 39.354303 1.7617 BFGS: 111 16:22:18 39.108685 1.7514 BFGS: 112 16:22:18 38.864517 1.7412 BFGS: 113 16:22:18 38.621753 1.7309 BFGS: 114 16:22:18 38.380340 1.7206 BFGS: 115 16:22:18 38.140227 1.7103 BFGS: 116 16:22:18 37.901354 1.7001 BFGS: 117 16:22:18 37.663664 1.6901 BFGS: 118 16:22:18 37.427101 1.6802 BFGS: 119 16:22:19 37.191611 1.6705 BFGS: 120 16:22:19 36.957153 1.6611 BFGS: 121 16:22:19 36.723697 1.6547 BFGS: 122 16:22:19 36.491234 1.6486 BFGS: 123 16:22:19 36.259771 1.6425 BFGS: 124 16:22:19 36.029319 1.6366 BFGS: 125 16:22:19 35.799893 1.6307 BFGS: 126 16:22:19 35.571509 1.6249 BFGS: 127 16:22:19 35.344184 1.6193 BFGS: 128 16:22:19 35.117933 1.6137 BFGS: 129 16:22:19 34.892770 1.6082 BFGS: 130 16:22:19 34.668707 1.6029 BFGS: 131 16:22:19 34.445793 1.5977 BFGS: 132 16:22:19 34.224148 1.5926 BFGS: 133 16:22:19 34.003793 1.5876 BFGS: 134 16:22:19 33.784748 1.5828 BFGS: 135 16:22:19 33.567035 1.5780 BFGS: 136 16:22:19 33.350671 1.5734 BFGS: 137 16:22:19 33.135671 1.5689 BFGS: 138 16:22:19 32.922047 1.5644 BFGS: 139 16:22:20 32.709808 1.5599 BFGS: 140 16:22:20 32.498957 1.5555 BFGS: 141 16:22:20 32.289496 1.5512 BFGS: 142 16:22:20 32.081423 1.5468 BFGS: 143 16:22:20 31.874736 1.5424 BFGS: 144 16:22:20 31.669432 1.5381 BFGS: 145 16:22:20 31.465509 1.5338 BFGS: 146 16:22:20 31.262960 1.5294 BFGS: 147 16:22:20 31.061781 1.5251 BFGS: 148 16:22:20 30.861963 1.5208 BFGS: 149 16:22:20 30.663496 1.5165 BFGS: 150 16:22:20 30.466370 1.5123 BFGS: 151 16:22:20 30.270569 1.5080 BFGS: 152 16:22:20 30.076078 1.5037 BFGS: 153 16:22:20 29.882877 1.4995 BFGS: 154 16:22:20 29.690946 1.4953 BFGS: 155 16:22:20 29.500258 1.4910 BFGS: 156 16:22:20 29.310788 1.4868 BFGS: 157 16:22:20 29.122503 1.4826 BFGS: 158 16:22:20 28.935370 1.4784 BFGS: 159 16:22:20 28.749353 1.4743 BFGS: 160 16:22:20 28.564413 1.4702 BFGS: 161 16:22:20 28.380508 1.4661 BFGS: 162 16:22:21 28.197594 1.4620 BFGS: 163 16:22:21 28.015628 1.4579 BFGS: 164 16:22:21 27.834569 1.4539 BFGS: 165 16:22:21 27.654379 1.4499 BFGS: 166 16:22:21 27.475027 1.4459 BFGS: 167 16:22:21 27.296492 1.4419 BFGS: 168 16:22:21 27.118762 1.4379 BFGS: 169 16:22:21 26.941831 1.4340 BFGS: 170 16:22:21 26.765695 1.4300 BFGS: 171 16:22:21 26.590357 1.4260 BFGS: 172 16:22:21 26.415822 1.4220 BFGS: 173 16:22:21 26.242098 1.4180 BFGS: 174 16:22:21 26.069198 1.4141 BFGS: 175 16:22:21 25.897131 1.4101 BFGS: 176 16:22:21 25.725904 1.4062 BFGS: 177 16:22:21 25.555521 1.4023 BFGS: 178 16:22:21 25.385982 1.3983 BFGS: 179 16:22:21 25.217283 1.3944 BFGS: 180 16:22:21 25.049418 1.3905 BFGS: 181 16:22:21 24.882379 1.3866 BFGS: 182 16:22:21 24.716156 1.3827 BFGS: 183 16:22:21 24.550741 1.3788 BFGS: 184 16:22:21 24.386123 1.3749 BFGS: 185 16:22:21 24.222295 1.3709 BFGS: 186 16:22:21 24.059249 1.3670 BFGS: 187 16:22:21 23.896976 1.3631 BFGS: 188 16:22:22 23.735471 1.3591 BFGS: 189 16:22:22 23.574725 1.3552 BFGS: 190 16:22:22 23.414733 1.3512 BFGS: 191 16:22:22 23.255487 1.3473 BFGS: 192 16:22:22 23.096980 1.3433 BFGS: 193 16:22:22 22.939202 1.3394 BFGS: 194 16:22:22 22.782145 1.3354 BFGS: 195 16:22:22 22.625800 1.3314 BFGS: 196 16:22:22 22.470159 1.3274 BFGS: 197 16:22:22 22.315213 1.3235 BFGS: 198 16:22:22 22.160956 1.3195 BFGS: 199 16:22:22 22.007379 1.3155 BFGS: 200 16:22:22 21.854477 1.3115 BFGS: 201 16:22:22 21.702245 1.3075 BFGS: 202 16:22:22 21.550676 1.3035 BFGS: 203 16:22:22 21.399768 1.2994 BFGS: 204 16:22:22 21.249518 1.2954 BFGS: 205 16:22:22 21.099924 1.2914 BFGS: 206 16:22:22 20.950986 1.2874 BFGS: 207 16:22:22 20.802704 1.2833 BFGS: 208 16:22:22 20.655079 1.2793 BFGS: 209 16:22:22 20.508110 1.2752 BFGS: 210 16:22:22 20.361799 1.2712 BFGS: 211 16:22:22 20.216146 1.2671 BFGS: 212 16:22:22 20.071149 1.2631 BFGS: 213 16:22:23 19.926811 1.2590 BFGS: 214 16:22:23 19.783130 1.2549 BFGS: 215 16:22:23 19.640106 1.2508 BFGS: 216 16:22:23 19.497738 1.2468 BFGS: 217 16:22:23 19.356026 1.2427 BFGS: 218 16:22:23 19.214967 1.2386 BFGS: 219 16:22:23 19.074561 1.2345 BFGS: 220 16:22:23 18.934806 1.2304 BFGS: 221 16:22:23 18.795698 1.2262 BFGS: 222 16:22:23 18.657236 1.2221 BFGS: 223 16:22:23 18.519416 1.2180 BFGS: 224 16:22:23 18.382235 1.2139 BFGS: 225 16:22:23 18.245688 1.2097 BFGS: 226 16:22:23 18.109772 1.2056 BFGS: 227 16:22:23 17.974481 1.2014 BFGS: 228 16:22:23 17.839810 1.1972 BFGS: 229 16:22:23 17.705754 1.1931 BFGS: 230 16:22:23 17.572306 1.1889 BFGS: 231 16:22:23 17.439460 1.1847 BFGS: 232 16:22:23 17.307209 1.1805 BFGS: 233 16:22:23 17.175546 1.1763 BFGS: 234 16:22:23 17.044465 1.1720 BFGS: 235 16:22:23 16.913958 1.1678 BFGS: 236 16:22:23 16.784018 1.1636 BFGS: 237 16:22:24 16.654639 1.1593 BFGS: 238 16:22:24 16.525814 1.1550 BFGS: 239 16:22:24 16.397535 1.1508 BFGS: 240 16:22:24 16.269796 1.1465 BFGS: 241 16:22:24 16.142591 1.1422 BFGS: 242 16:22:24 16.015913 1.1379 BFGS: 243 16:22:24 15.889756 1.1336 BFGS: 244 16:22:24 15.764115 1.1292 BFGS: 245 16:22:24 15.638983 1.1249 BFGS: 246 16:22:24 15.514355 1.1205 BFGS: 247 16:22:24 15.390226 1.1162 BFGS: 248 16:22:24 15.266591 1.1118 BFGS: 249 16:22:24 15.143446 1.1074 BFGS: 250 16:22:24 15.020787 1.1030 BFGS: 251 16:22:24 14.898609 1.0986 BFGS: 252 16:22:24 14.776910 1.0941 BFGS: 253 16:22:24 14.655685 1.0897 BFGS: 254 16:22:24 14.534931 1.0852 BFGS: 255 16:22:24 14.414645 1.0807 BFGS: 256 16:22:24 14.294823 1.0762 BFGS: 257 16:22:24 14.175463 1.0717 BFGS: 258 16:22:24 14.056561 1.0672 BFGS: 259 16:22:24 13.938114 1.0627 BFGS: 260 16:22:24 13.820120 1.0581 BFGS: 261 16:22:24 13.702575 1.0536 BFGS: 262 16:22:24 13.585478 1.0490 BFGS: 263 16:22:24 13.468824 1.0444 BFGS: 264 16:22:24 13.352612 1.0398 BFGS: 265 16:22:24 13.236839 1.0352 BFGS: 266 16:22:25 13.121503 1.0306 BFGS: 267 16:22:25 13.006601 1.0260 BFGS: 268 16:22:25 12.892131 1.0213 BFGS: 269 16:22:25 12.778091 1.0167 BFGS: 270 16:22:25 12.664479 1.0120 BFGS: 271 16:22:25 12.551292 1.0073 BFGS: 272 16:22:25 12.438529 1.0026 BFGS: 273 16:22:25 12.326188 0.9979 BFGS: 274 16:22:25 12.214267 0.9932 BFGS: 275 16:22:25 12.102765 0.9885 BFGS: 276 16:22:25 11.991679 0.9838 BFGS: 277 16:22:25 11.881010 0.9790 BFGS: 278 16:22:25 11.770754 0.9743 BFGS: 279 16:22:25 11.660911 0.9696 BFGS: 280 16:22:25 11.551481 0.9648 BFGS: 281 16:22:25 11.442460 0.9600 BFGS: 282 16:22:25 11.333850 0.9553 BFGS: 283 16:22:25 11.225650 0.9505 BFGS: 284 16:22:25 11.117857 0.9457 BFGS: 285 16:22:25 11.010473 0.9409 BFGS: 286 16:22:25 10.903496 0.9362 BFGS: 287 16:22:25 10.796926 0.9314 BFGS: 288 16:22:25 10.690763 0.9266 BFGS: 289 16:22:25 10.585008 0.9218 BFGS: 290 16:22:25 10.479659 0.9170 BFGS: 291 16:22:26 10.374718 0.9122 BFGS: 292 16:22:26 10.270185 0.9074 BFGS: 293 16:22:26 10.166059 0.9026 BFGS: 294 16:22:26 10.062342 0.8978 BFGS: 295 16:22:26 9.959033 0.8930 BFGS: 296 16:22:26 9.856135 0.8881 BFGS: 297 16:22:26 9.753647 0.8833 BFGS: 298 16:22:26 9.651571 0.8785 BFGS: 299 16:22:26 9.549907 0.8737 BFGS: 300 16:22:26 9.448656 0.8689 BFGS: 301 16:22:26 9.347820 0.8641 BFGS: 302 16:22:26 9.247399 0.8593 BFGS: 303 16:22:26 9.147396 0.8545 BFGS: 304 16:22:26 9.047811 0.8497 BFGS: 305 16:22:26 8.948646 0.8449 BFGS: 306 16:22:26 8.849902 0.8401 BFGS: 307 16:22:26 8.751582 0.8352 BFGS: 308 16:22:26 8.653687 0.8304 BFGS: 309 16:22:26 8.556218 0.8256 BFGS: 310 16:22:26 8.459179 0.8208 BFGS: 311 16:22:26 8.362572 0.8160 BFGS: 312 16:22:26 8.266399 0.8112 BFGS: 313 16:22:27 8.170663 0.8064 BFGS: 314 16:22:27 8.075366 0.8016 BFGS: 315 16:22:27 7.980513 0.7968 BFGS: 316 16:22:27 7.886107 0.7919 BFGS: 317 16:22:27 7.792150 0.7871 BFGS: 318 16:22:27 7.698646 0.7823 BFGS: 319 16:22:27 7.605600 0.7775 BFGS: 320 16:22:27 7.513014 0.7727 BFGS: 321 16:22:27 7.420894 0.7678 BFGS: 322 16:22:27 7.329243 0.7630 BFGS: 323 16:22:27 7.238066 0.7582 BFGS: 324 16:22:27 7.147366 0.7533 BFGS: 325 16:22:27 7.057148 0.7485 BFGS: 326 16:22:27 6.967418 0.7436 BFGS: 327 16:22:27 6.878179 0.7388 BFGS: 328 16:22:27 6.789436 0.7339 BFGS: 329 16:22:27 6.701194 0.7290 BFGS: 330 16:22:27 6.613458 0.7241 BFGS: 331 16:22:27 6.526232 0.7193 BFGS: 332 16:22:27 6.439522 0.7144 BFGS: 333 16:22:27 6.353332 0.7094 BFGS: 334 16:22:28 6.267668 0.7045 BFGS: 335 16:22:28 6.182534 0.6996 BFGS: 336 16:22:28 6.097935 0.6946 BFGS: 337 16:22:28 6.013876 0.6897 BFGS: 338 16:22:28 5.930363 0.6847 BFGS: 339 16:22:28 5.847400 0.6797 BFGS: 340 16:22:28 5.764991 0.6747 BFGS: 341 16:22:28 5.683142 0.6697 BFGS: 342 16:22:28 5.601857 0.6647 BFGS: 343 16:22:28 5.521140 0.6596 BFGS: 344 16:22:28 5.440997 0.6546 BFGS: 345 16:22:28 5.361430 0.6495 BFGS: 346 16:22:28 5.282445 0.6444 BFGS: 347 16:22:28 5.204045 0.6393 BFGS: 348 16:22:28 5.126233 0.6342 BFGS: 349 16:22:28 5.049014 0.6290 BFGS: 350 16:22:28 4.972389 0.6239 BFGS: 351 16:22:28 4.896362 0.6187 BFGS: 352 16:22:28 4.820935 0.6135 BFGS: 353 16:22:28 4.746111 0.6083 BFGS: 354 16:22:28 4.671891 0.6031 BFGS: 355 16:22:28 4.598277 0.5979 BFGS: 356 16:22:29 4.525270 0.5927 BFGS: 357 16:22:29 4.452871 0.5874 BFGS: 358 16:22:29 4.381080 0.5822 BFGS: 359 16:22:29 4.309898 0.5769 BFGS: 360 16:22:29 4.239324 0.5717 BFGS: 361 16:22:29 4.169358 0.5664 BFGS: 362 16:22:29 4.099999 0.5612 BFGS: 363 16:22:29 4.031246 0.5559 BFGS: 364 16:22:29 3.963097 0.5507 BFGS: 365 16:22:29 3.895550 0.5454 BFGS: 366 16:22:29 3.828602 0.5402 BFGS: 367 16:22:29 3.762251 0.5350 BFGS: 368 16:22:29 3.696494 0.5298 BFGS: 369 16:22:29 3.631326 0.5246 BFGS: 370 16:22:29 3.566743 0.5195 BFGS: 371 16:22:29 3.502740 0.5143 BFGS: 372 16:22:29 3.439312 0.5092 BFGS: 373 16:22:29 3.376454 0.5042 BFGS: 374 16:22:29 3.314159 0.4992 BFGS: 375 16:22:29 3.252421 0.4942 BFGS: 376 16:22:29 3.191234 0.4892 BFGS: 377 16:22:29 3.130590 0.4843 BFGS: 378 16:22:29 3.070484 0.4794 BFGS: 379 16:22:29 3.010908 0.4746 BFGS: 380 16:22:29 2.951858 0.4698 BFGS: 381 16:22:29 2.893327 0.4650 BFGS: 382 16:22:29 2.835311 0.4603 BFGS: 383 16:22:29 2.777807 0.4556 BFGS: 384 16:22:29 2.720811 0.4509 BFGS: 385 16:22:29 2.664322 0.4462 BFGS: 386 16:22:29 2.608336 0.4415 BFGS: 387 16:22:29 2.552853 0.4369 BFGS: 388 16:22:29 2.497871 0.4323 BFGS: 389 16:22:30 2.443389 0.4276 BFGS: 390 16:22:30 2.389406 0.4230 BFGS: 391 16:22:30 2.335922 0.4184 BFGS: 392 16:22:30 2.282937 0.4138 BFGS: 393 16:22:30 2.230450 0.4092 BFGS: 394 16:22:30 2.178461 0.4046 BFGS: 395 16:22:30 2.126971 0.4000 BFGS: 396 16:22:30 2.075980 0.3954 BFGS: 397 16:22:30 2.025488 0.3908 BFGS: 398 16:22:30 1.975496 0.3862 BFGS: 399 16:22:30 1.926006 0.3815 BFGS: 400 16:22:30 1.877019 0.3768 BFGS: 401 16:22:30 1.828537 0.3721 BFGS: 402 16:22:30 1.780562 0.3673 BFGS: 403 16:22:30 1.733097 0.3626 BFGS: 404 16:22:30 1.686146 0.3578 BFGS: 405 16:22:30 1.639712 0.3529 BFGS: 406 16:22:30 1.593800 0.3480 BFGS: 407 16:22:30 1.548414 0.3431 BFGS: 408 16:22:30 1.503557 0.3382 BFGS: 409 16:22:30 1.459237 0.3332 BFGS: 410 16:22:30 1.415457 0.3282 BFGS: 411 16:22:30 1.372222 0.3231 BFGS: 412 16:22:30 1.329540 0.3180 BFGS: 413 16:22:30 1.287415 0.3129 BFGS: 414 16:22:30 1.245854 0.3077 BFGS: 415 16:22:30 1.204864 0.3025 BFGS: 416 16:22:30 1.164450 0.2973 BFGS: 417 16:22:30 1.124620 0.2920 BFGS: 418 16:22:30 1.085381 0.2867 BFGS: 419 16:22:30 1.046740 0.2813 BFGS: 420 16:22:30 1.008704 0.2759 BFGS: 421 16:22:31 0.971282 0.2705 BFGS: 422 16:22:31 0.934480 0.2650 BFGS: 423 16:22:31 0.898308 0.2595 BFGS: 424 16:22:31 0.862772 0.2539 BFGS: 425 16:22:31 0.827880 0.2483 BFGS: 426 16:22:31 0.793642 0.2426 BFGS: 427 16:22:31 0.760066 0.2369 BFGS: 428 16:22:31 0.727158 0.2312 BFGS: 429 16:22:31 0.694929 0.2254 BFGS: 430 16:22:31 0.663386 0.2196 BFGS: 431 16:22:31 0.632538 0.2137 BFGS: 432 16:22:31 0.602392 0.2078 BFGS: 433 16:22:31 0.572956 0.2019 BFGS: 434 16:22:31 0.544240 0.1959 BFGS: 435 16:22:31 0.516250 0.1900 BFGS: 436 16:22:31 0.488995 0.1839 BFGS: 437 16:22:31 0.462483 0.1779 BFGS: 438 16:22:31 0.436719 0.1719 BFGS: 439 16:22:31 0.411713 0.1658 BFGS: 440 16:22:31 0.387471 0.1597 BFGS: 441 16:22:31 0.363999 0.1536 BFGS: 442 16:22:31 0.341304 0.1475 BFGS: 443 16:22:31 0.319393 0.1414 BFGS: 444 16:22:31 0.298271 0.1353 BFGS: 445 16:22:31 0.277943 0.1293 BFGS: 446 16:22:31 0.258414 0.1233 BFGS: 447 16:22:31 0.239689 0.1173 BFGS: 448 16:22:31 0.221770 0.1113 BFGS: 449 16:22:31 0.204660 0.1054 BFGS: 450 16:22:31 0.188361 0.0996 BFGS: 451 16:22:31 0.172874 0.0941 BFGS: 452 16:22:31 0.158196 0.0898 BFGS: 453 16:22:32 0.144327 0.0856 BFGS: 454 16:22:32 0.131262 0.0813 BFGS: 455 16:22:32 0.118996 0.0770 BFGS: 456 16:22:32 0.107519 0.0727 BFGS: 457 16:22:32 0.096823 0.0684 BFGS: 458 16:22:32 0.086893 0.0642 BFGS: 459 16:22:32 0.077715 0.0600 BFGS: 460 16:22:32 0.069268 0.0558 BFGS: 461 16:22:32 0.061532 0.0517 BFGS: 462 16:22:32 0.054480 0.0477 BFGS: 463 16:22:32 0.048083 0.0438 BFGS: 464 16:22:32 0.042311 0.0401 BFGS: 465 16:22:32 0.037126 0.0364 BFGS: 466 16:22:32 0.032492 0.0330 BFGS: 467 16:22:32 0.028369 0.0297 BFGS: 468 16:22:32 0.024715 0.0270 BFGS: 469 16:22:32 0.021489 0.0266 BFGS: 470 16:22:32 0.018649 0.0261 BFGS: 471 16:22:32 0.016156 0.0255 BFGS: 472 16:22:32 0.013971 0.0247 BFGS: 473 16:22:32 0.012059 0.0239 BFGS: 474 16:22:32 0.010389 0.0230 BFGS: 475 16:22:32 0.008931 0.0220 BFGS: 476 16:22:32 0.007660 0.0209 BFGS: 477 16:22:33 0.006555 0.0197 BFGS: 478 16:22:33 0.005595 0.0185 BFGS: 479 16:22:33 0.004764 0.0175 BFGS: 480 16:22:33 0.004047 0.0168 BFGS: 481 16:22:33 0.003429 0.0160 BFGS: 482 16:22:33 0.002897 0.0149 BFGS: 483 16:22:33 0.002439 0.0137 BFGS: 484 16:22:33 0.002046 0.0124 BFGS: 485 16:22:33 0.001709 0.0111 BFGS: 486 16:22:33 0.001419 0.0097 BFGS: 487 16:22:33 0.001172 0.0085 BFGS: 488 16:22:33 0.000960 0.0072 BFGS: 489 16:22:33 0.000781 0.0061 BFGS: 490 16:22:33 0.000630 0.0051 BFGS: 491 16:22:33 0.000504 0.0042 BFGS: 492 16:22:33 0.000400 0.0034 BFGS: 493 16:22:33 0.000315 0.0027 BFGS: 494 16:22:33 0.000246 0.0023 BFGS: 495 16:22:33 0.000192 0.0021 BFGS: 496 16:22:34 0.000148 0.0019 BFGS: 497 16:22:34 0.000115 0.0017 BFGS: 498 16:22:34 0.000090 0.0015 BFGS: 499 16:22:34 0.000073 0.0013 BFGS: 500 16:22:34 0.000066 0.0011 BFGS: 501 16:22:34 0.000066 0.0011 BFGS: 502 16:22:34 0.000064 0.0010 BFGS: 503 16:22:34 0.000059 0.0009 BFGS: 504 16:22:34 0.000048 0.0008 BFGS: 505 16:22:34 0.000030 0.0006 BFGS: 506 16:22:34 0.000015 0.0004 BFGS: 507 16:22:34 0.000008 0.0002 BFGS: 508 16:22:34 0.000004 0.0001 BFGS: 509 16:22:34 0.000003 0.0001 BFGS: 510 16:22:34 0.000002 0.0000 BFGS: 511 16:22:34 0.000001 0.0000 BFGS: 512 16:22:34 0.000001 0.0000 BFGS: 513 16:22:34 0.000001 0.0000 BFGS: 514 16:22:34 0.000001 0.0000 BFGS: 515 16:22:34 0.000001 0.0000 BFGS: 516 16:22:34 0.000001 0.0000 BFGS: 517 16:22:34 0.000001 0.0000 BFGS: 518 16:22:34 0.000001 0.0000 BFGS: 519 16:22:34 0.000001 0.0000 BFGS: 520 16:22:34 0.000001 0.0000 BFGS: 521 16:22:34 0.000001 0.0000 BFGS: 522 16:22:34 0.000001 0.0000 BFGS: 523 16:22:34 0.000001 0.0000 BFGS: 524 16:22:34 0.000001 0.0000 BFGS: 525 16:22:34 0.000000 0.0000 BFGS: 526 16:22:34 0.000000 0.0000 BFGS: 527 16:22:35 0.000000 0.0000 BFGS: 528 16:22:35 0.000000 0.0000 BFGS: 529 16:22:35 0.000000 0.0000 BFGS: 530 16:22:35 0.000000 0.0000 BFGS: 531 16:22:35 0.000000 0.0000 BFGS: 532 16:22:35 0.000000 0.0000 BFGS: 533 16:22:35 0.000000 0.0000 BFGS: 534 16:22:35 0.000000 0.0000 BFGS: 535 16:22:35 0.000000 0.0000 BFGS: 536 16:22:35 0.000000 0.0000 BFGS: 537 16:22:35 0.000000 0.0000 BFGS: 538 16:22:35 0.000000 0.0000 BFGS: 539 16:22:35 0.000000 0.0000 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