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 09:39:37 71.919024 7.675816 BFGS: 1 09:39:37 59.413871 5.611517 BFGS: 2 09:39:37 46.131436 4.223452 BFGS: 3 09:39:37 35.377875 3.385142 BFGS: 4 09:39:37 26.480652 2.824844 BFGS: 5 09:39:37 19.111232 2.339864 BFGS: 6 09:39:37 13.016574 1.910040 BFGS: 7 09:39:37 7.999471 1.622379 BFGS: 8 09:39:37 3.982542 1.369972 BFGS: 9 09:39:38 0.829326 1.151448 BFGS: 10 09:39:38 -1.626830 0.959554 BFGS: 11 09:39:38 -3.517078 0.867533 BFGS: 12 09:39:38 -4.943813 0.808804 BFGS: 13 09:39:38 -5.989787 0.753425 BFGS: 14 09:39:38 -6.721505 0.690586 BFGS: 15 09:39:38 -7.210053 0.616074 BFGS: 16 09:39:38 -7.571423 0.685758 BFGS: 17 09:39:38 -7.901354 0.699595 BFGS: 18 09:39:38 -8.252761 0.634932 BFGS: 19 09:39:38 -8.640541 0.538744 BFGS: 20 09:39:38 -9.052895 0.490456 BFGS: 21 09:39:38 -9.402649 0.389894 BFGS: 22 09:39:38 -9.582786 0.298076 BFGS: 23 09:39:38 -9.658106 0.297292 BFGS: 24 09:39:38 -9.795066 0.308395 BFGS: 25 09:39:38 -9.995485 0.317944 BFGS: 26 09:39:38 -10.217702 0.344915 BFGS: 27 09:39:38 -10.435038 0.383206 BFGS: 28 09:39:38 -10.646988 0.410639 BFGS: 29 09:39:38 -10.850564 0.426568 BFGS: 30 09:39:38 -11.042179 0.430309 BFGS: 31 09:39:38 -11.218022 0.421236 BFGS: 32 09:39:38 -11.373929 0.399056 BFGS: 33 09:39:38 -11.505088 0.363783 BFGS: 34 09:39:38 -11.606616 0.315393 BFGS: 35 09:39:38 -11.677671 0.253238 BFGS: 36 09:39:38 -11.721044 0.213646 BFGS: 37 09:39:38 -11.816943 0.200404 BFGS: 38 09:39:38 -11.931292 0.201316 BFGS: 39 09:39:38 -12.056585 0.202247 BFGS: 40 09:39:38 -12.166572 0.226021 BFGS: 41 09:39:38 -12.210473 0.240263 BFGS: 42 09:39:38 -12.231454 0.245746 BFGS: 43 09:39:38 -12.257875 0.249276 BFGS: 44 09:39:38 -12.289483 0.249924 BFGS: 45 09:39:38 -12.349268 0.247497 BFGS: 46 09:39:38 -12.405913 0.243988 BFGS: 47 09:39:38 -12.464297 0.240279 BFGS: 48 09:39:38 -12.523744 0.236508 BFGS: 49 09:39:38 -12.582977 0.232708 BFGS: 50 09:39:38 -12.640724 0.228868 BFGS: 51 09:39:39 -12.695802 0.224964 BFGS: 52 09:39:39 -12.747156 0.220974 BFGS: 53 09:39:39 -12.793916 0.216896 BFGS: 54 09:39:39 -12.835496 0.212755 BFGS: 55 09:39:39 -12.871696 0.208617 BFGS: 56 09:39:39 -12.902819 0.204587 BFGS: 57 09:39:39 -12.929741 0.200811 BFGS: 58 09:39:40 -12.953891 0.197451 BFGS: 59 09:39:40 -12.977009 0.194643 BFGS: 60 09:39:40 -13.000718 0.192453 BFGS: 61 09:39:40 -13.026134 0.190861 BFGS: 62 09:39:40 -13.053747 0.189791 BFGS: 63 09:39:41 -13.083506 0.189128 BFGS: 64 09:39:41 -13.114994 0.188746 BFGS: 65 09:39:41 -13.147624 0.188523 BFGS: 66 09:39:41 -13.180801 0.188352 BFGS: 67 09:39:41 -13.214041 0.188142 BFGS: 68 09:39:42 -13.247029 0.187821 BFGS: 69 09:39:42 -13.279644 0.187331 BFGS: 70 09:39:42 -13.311960 0.186774 BFGS: 71 09:39:42 -13.344259 0.188375 BFGS: 72 09:39:42 -13.377042 0.189333 BFGS: 73 09:39:43 -13.411025 0.189511 BFGS: 74 09:39:43 -13.447051 0.188781 BFGS: 75 09:39:43 -13.485947 0.190623 BFGS: 76 09:39:43 -13.528375 0.198038 BFGS: 77 09:39:43 -13.574759 0.204999 BFGS: 78 09:39:44 -13.625258 0.211296 BFGS: 79 09:39:44 -13.679766 0.216694 BFGS: 80 09:39:44 -13.737890 0.220944 BFGS: 81 09:39:44 -13.798919 0.227236 BFGS: 82 09:39:44 -13.861809 0.233652 BFGS: 83 09:39:44 -13.925249 0.239487 BFGS: 84 09:39:44 -13.987833 0.244438 BFGS: 85 09:39:45 -14.048362 0.263282 BFGS: 86 09:39:45 -14.106145 0.283348 BFGS: 87 09:39:45 -14.161197 0.301459 BFGS: 88 09:39:45 -14.214207 0.317047 BFGS: 89 09:39:45 -14.266312 0.329708 BFGS: 90 09:39:45 -14.318799 0.339218 BFGS: 91 09:39:45 -14.372867 0.345504 BFGS: 92 09:39:46 -14.429483 0.348602 BFGS: 93 09:39:46 -14.489351 0.348620 BFGS: 94 09:39:46 -14.552915 0.345699 BFGS: 95 09:39:46 -14.620387 0.340004 BFGS: 96 09:39:46 -14.691758 0.331712 BFGS: 97 09:39:47 -14.766793 0.321034 BFGS: 98 09:39:47 -14.844997 0.308232 BFGS: 99 09:39:47 -14.925580 0.293653 BFGS: 100 09:39:47 -15.007482 0.277738 BFGS: 101 09:39:47 -15.089469 0.261005 BFGS: 102 09:39:48 -15.170292 0.244007 BFGS: 103 09:39:48 -15.248858 0.227272 BFGS: 104 09:39:48 -15.324355 0.220511 BFGS: 105 09:39:49 -15.396294 0.221044 BFGS: 106 09:39:49 -15.464486 0.221749 BFGS: 107 09:39:49 -15.528964 0.222444 BFGS: 108 09:39:50 -15.589902 0.223118 BFGS: 109 09:39:50 -15.647533 0.223757 BFGS: 110 09:39:50 -15.702091 0.224345 BFGS: 111 09:39:51 -15.753774 0.224867 BFGS: 112 09:39:51 -15.802726 0.225308 BFGS: 113 09:39:51 -15.849035 0.232435 BFGS: 114 09:39:51 -15.892746 0.238677 BFGS: 115 09:39:51 -15.933890 0.243981 BFGS: 116 09:39:52 -15.972537 0.248355 BFGS: 117 09:39:52 -16.008890 0.251825 BFGS: 118 09:39:52 -16.043453 0.254440 BFGS: 119 09:39:52 -16.077348 0.256286 BFGS: 120 09:39:52 -16.112874 0.257522 BFGS: 121 09:39:52 -16.154369 0.258430 BFGS: 122 09:39:53 -16.209108 0.259483 BFGS: 123 09:39:53 -16.287677 0.261392 BFGS: 124 09:39:53 -16.403293 0.265031 BFGS: 125 09:39:53 -16.540790 0.269978 BFGS: 126 09:39:53 -16.682945 0.274900 BFGS: 127 09:39:53 -16.805956 0.278258 BFGS: 128 09:39:54 -16.895293 0.278973 BFGS: 129 09:39:54 -16.956581 0.277399 BFGS: 130 09:39:54 -17.000602 0.274867 BFGS: 131 09:39:54 -17.036683 0.272282 BFGS: 132 09:39:55 -17.069082 0.269770 BFGS: 133 09:39:55 -17.099175 0.267266 BFGS: 134 09:39:55 -17.127751 0.264678 BFGS: 135 09:39:55 -17.155476 0.261940 BFGS: 136 09:39:55 -17.182867 0.259011 BFGS: 137 09:39:55 -17.210296 0.255876 BFGS: 138 09:39:56 -17.238002 0.252532 BFGS: 139 09:39:56 -17.266120 0.248982 BFGS: 140 09:39:56 -17.294712 0.245235 BFGS: 141 09:39:56 -17.323791 0.241299 BFGS: 142 09:39:56 -17.353329 0.237185 BFGS: 143 09:39:56 -17.383269 0.232903 BFGS: 144 09:39:57 -17.413532 0.228463 BFGS: 145 09:39:57 -17.444016 0.223879 BFGS: 146 09:39:57 -17.474600 0.219162 BFGS: 147 09:39:57 -17.505145 0.214326 BFGS: 148 09:39:57 -17.535494 0.209389 BFGS: 149 09:39:57 -17.565474 0.204369 BFGS: 150 09:39:57 -17.594898 0.199290 BFGS: 151 09:39:58 -17.623576 0.194179 BFGS: 152 09:39:58 -17.651321 0.189072 BFGS: 153 09:39:58 -17.677969 0.184011 BFGS: 154 09:39:58 -17.703401 0.179052 BFGS: 155 09:39:58 -17.727582 0.174265 BFGS: 156 09:39:58 -17.750605 0.169733 BFGS: 157 09:39:58 -17.772732 0.165557 BFGS: 158 09:39:58 -17.794416 0.161841 BFGS: 159 09:39:59 -17.816249 0.163741 BFGS: 160 09:39:59 -17.838829 0.168251 BFGS: 161 09:39:59 -17.862591 0.169690 BFGS: 162 09:39:59 -17.887715 0.167810 BFGS: 163 09:39:59 -17.914135 0.162667 BFGS: 164 09:39:59 -17.941611 0.154509 BFGS: 165 09:39:59 -17.969807 0.150057 BFGS: 166 09:39:59 -17.998341 0.149498 BFGS: 167 09:39:59 -18.026816 0.148945 BFGS: 168 09:40:00 -18.054838 0.148343 BFGS: 169 09:40:00 -18.082020 0.147652 BFGS: 170 09:40:00 -18.107974 0.146847 BFGS: 171 09:40:00 -18.132311 0.145917 BFGS: 172 09:40:00 -18.154629 0.144863 BFGS: 173 09:40:00 -18.174531 0.143692 BFGS: 174 09:40:00 -18.191676 0.142423 BFGS: 175 09:40:00 -18.205932 0.141078 BFGS: 176 09:40:01 -18.217806 0.139672 BFGS: 177 09:40:01 -18.229366 0.138175 BFGS: 178 09:40:01 -18.244060 0.136417 BFGS: 179 09:40:01 -18.262625 0.135779 BFGS: 180 09:40:01 -18.283293 0.131770 BFGS: 181 09:40:01 -18.304451 0.129169 BFGS: 182 09:40:01 -18.325247 0.126588 BFGS: 183 09:40:01 -18.345300 0.124112 BFGS: 184 09:40:02 -18.364381 0.121793 BFGS: 185 09:40:02 -18.382472 0.119646 BFGS: 186 09:40:02 -18.399571 0.117671 BFGS: 187 09:40:02 -18.415677 0.115864 BFGS: 188 09:40:02 -18.430783 0.114222 BFGS: 189 09:40:03 -18.444883 0.112740 BFGS: 190 09:40:03 -18.457976 0.111414 BFGS: 191 09:40:03 -18.470070 0.110243 BFGS: 192 09:40:03 -18.481185 0.109225 BFGS: 193 09:40:03 -18.491362 0.108361 BFGS: 194 09:40:04 -18.500665 0.108162 BFGS: 195 09:40:04 -18.509189 0.111193 BFGS: 196 09:40:04 -18.517060 0.114162 BFGS: 197 09:40:04 -18.524440 0.117058 BFGS: 198 09:40:04 -18.531525 0.119871 BFGS: 199 09:40:04 -18.538533 0.122592 BFGS: 200 09:40:04 -18.545687 0.125213 BFGS: 201 09:40:05 -18.553196 0.127727 BFGS: 202 09:40:05 -18.561233 0.130132 BFGS: 203 09:40:05 -18.569929 0.132428 BFGS: 204 09:40:05 -18.579370 0.134617 BFGS: 205 09:40:05 -18.589604 0.136698 BFGS: 206 09:40:06 -18.600649 0.138675 BFGS: 207 09:40:06 -18.612501 0.140546 BFGS: 208 09:40:06 -18.625136 0.142312 BFGS: 209 09:40:06 -18.638518 0.143969 BFGS: 210 09:40:07 -18.652599 0.145516 BFGS: 211 09:40:07 -18.667321 0.146948 BFGS: 212 09:40:07 -18.682616 0.148258 BFGS: 213 09:40:07 -18.698408 0.149439 BFGS: 214 09:40:07 -18.714612 0.150482 BFGS: 215 09:40:07 -18.731135 0.151375 BFGS: 216 09:40:07 -18.747875 0.152103 BFGS: 217 09:40:08 -18.764723 0.152647 BFGS: 218 09:40:08 -18.781562 0.152987 BFGS: 219 09:40:08 -18.798268 0.153093 BFGS: 220 09:40:08 -18.814715 0.152934 BFGS: 221 09:40:08 -18.830782 0.152468 BFGS: 222 09:40:08 -18.846373 0.151644 BFGS: 223 09:40:09 -18.861447 0.150403 BFGS: 224 09:40:09 -18.876102 0.148676 BFGS: 225 09:40:09 -18.890699 0.146404 BFGS: 226 09:40:09 -18.906054 0.143991 BFGS: 227 09:40:09 -18.923477 0.152895 BFGS: 228 09:40:09 -18.944248 0.158031 BFGS: 229 09:40:10 -18.968727 0.158477 BFGS: 230 09:40:10 -18.996158 0.154485 BFGS: 231 09:40:10 -19.025253 0.147081 BFGS: 232 09:40:10 -19.054796 0.137440 BFGS: 233 09:40:10 -19.083882 0.129757 BFGS: 234 09:40:10 -19.111915 0.130709 BFGS: 235 09:40:10 -19.138531 0.132696 BFGS: 236 09:40:10 -19.163522 0.134460 BFGS: 237 09:40:11 -19.186774 0.136006 BFGS: 238 09:40:11 -19.208235 0.137344 BFGS: 239 09:40:11 -19.227883 0.138486 BFGS: 240 09:40:11 -19.245726 0.139444 BFGS: 241 09:40:11 -19.261790 0.140232 BFGS: 242 09:40:11 -19.276122 0.140861 BFGS: 243 09:40:11 -19.288793 0.141345 BFGS: 244 09:40:11 -19.299907 0.141697 BFGS: 245 09:40:12 -19.309607 0.141930 BFGS: 246 09:40:12 -19.318088 0.142059 BFGS: 247 09:40:12 -19.325608 0.142102 BFGS: 248 09:40:12 -19.332495 0.142077 BFGS: 249 09:40:12 -19.339140 0.142002 BFGS: 250 09:40:12 -19.345950 0.141896 BFGS: 251 09:40:12 -19.353288 0.141774 BFGS: 252 09:40:12 -19.361420 0.141645 BFGS: 253 09:40:12 -19.370497 0.141513 BFGS: 254 09:40:13 -19.380578 0.141373 BFGS: 255 09:40:13 -19.391649 0.141214 BFGS: 256 09:40:13 -19.403658 0.141020 BFGS: 257 09:40:13 -19.416527 0.140768 BFGS: 258 09:40:13 -19.430163 0.140431 BFGS: 259 09:40:13 -19.444459 0.140505 BFGS: 260 09:40:13 -19.459292 0.143114 BFGS: 261 09:40:14 -19.474517 0.145555 BFGS: 262 09:40:14 -19.489962 0.147809 BFGS: 263 09:40:14 -19.505414 0.149854 BFGS: 264 09:40:14 -19.520622 0.151656 BFGS: 265 09:40:14 -19.535291 0.153169 BFGS: 266 09:40:14 -19.549101 0.154329 BFGS: 267 09:40:14 -19.561752 0.155033 BFGS: 268 09:40:14 -19.573075 0.155111 BFGS: 269 09:40:14 -19.583364 0.154261 BFGS: 270 09:40:14 -19.594182 0.151946 BFGS: 271 09:40:14 -19.608632 0.147751 BFGS: 272 09:40:15 -19.627889 0.142398 BFGS: 273 09:40:15 -19.649512 0.137184 BFGS: 274 09:40:15 -19.669238 0.133766 BFGS: 275 09:40:15 -19.686118 0.131741 BFGS: 276 09:40:15 -19.700506 0.129825 BFGS: 277 09:40:15 -19.712967 0.127954 BFGS: 278 09:40:15 -19.723958 0.126075 BFGS: 279 09:40:15 -19.733809 0.124157 BFGS: 280 09:40:15 -19.742757 0.122186 BFGS: 281 09:40:15 -19.750980 0.121031 BFGS: 282 09:40:16 -19.758614 0.120062 BFGS: 283 09:40:16 -19.765769 0.119148 BFGS: 284 09:40:16 -19.772535 0.118274 BFGS: 285 09:40:16 -19.778990 0.117430 BFGS: 286 09:40:16 -19.785197 0.116610 BFGS: 287 09:40:16 -19.791211 0.115809 BFGS: 288 09:40:16 -19.797078 0.115023 BFGS: 289 09:40:16 -19.802837 0.114250 BFGS: 290 09:40:16 -19.808517 0.113489 BFGS: 291 09:40:17 -19.814146 0.112739 BFGS: 292 09:40:17 -19.819743 0.112001 BFGS: 293 09:40:17 -19.825322 0.111275 BFGS: 294 09:40:17 -19.830896 0.110561 BFGS: 295 09:40:17 -19.836469 0.109859 BFGS: 296 09:40:17 -19.842046 0.109169 BFGS: 297 09:40:17 -19.847628 0.108488 BFGS: 298 09:40:17 -19.853213 0.107815 BFGS: 299 09:40:18 -19.858800 0.107144 BFGS: 300 09:40:18 -19.864388 0.106471 BFGS: 301 09:40:18 -19.869977 0.105790 BFGS: 302 09:40:18 -19.875566 0.105096 BFGS: 303 09:40:18 -19.881157 0.104382 BFGS: 304 09:40:18 -19.886753 0.103642 BFGS: 305 09:40:18 -19.892357 0.102871 BFGS: 306 09:40:18 -19.897971 0.102064 BFGS: 307 09:40:18 -19.903601 0.101216 BFGS: 308 09:40:19 -19.909250 0.100324 BFGS: 309 09:40:19 -19.914922 0.101555 BFGS: 310 09:40:19 -19.920620 0.102818 BFGS: 311 09:40:19 -19.926349 0.103985 BFGS: 312 09:40:19 -19.932111 0.105055 BFGS: 313 09:40:19 -19.937909 0.106027 BFGS: 314 09:40:19 -19.943748 0.106903 BFGS: 315 09:40:20 -19.949630 0.107684 BFGS: 316 09:40:20 -19.955558 0.108373 BFGS: 317 09:40:20 -19.961537 0.108974 BFGS: 318 09:40:20 -19.967569 0.109489 BFGS: 319 09:40:20 -19.973661 0.109922 BFGS: 320 09:40:20 -19.979815 0.110276 BFGS: 321 09:40:20 -19.986039 0.110555 BFGS: 322 09:40:20 -19.992336 0.110762 BFGS: 323 09:40:20 -19.998714 0.112728 BFGS: 324 09:40:21 -20.005179 0.115439 BFGS: 325 09:40:21 -20.011736 0.118186 BFGS: 326 09:40:21 -20.018392 0.120963 BFGS: 327 09:40:21 -20.025155 0.123764 BFGS: 328 09:40:21 -20.032029 0.126583 BFGS: 329 09:40:21 -20.039022 0.129414 BFGS: 330 09:40:21 -20.046139 0.132250 BFGS: 331 09:40:22 -20.053386 0.135083 BFGS: 332 09:40:22 -20.060768 0.137905 BFGS: 333 09:40:22 -20.068289 0.140708 BFGS: 334 09:40:22 -20.075954 0.143481 BFGS: 335 09:40:22 -20.083767 0.146215 BFGS: 336 09:40:22 -20.091730 0.148899 BFGS: 337 09:40:22 -20.099848 0.151521 BFGS: 338 09:40:22 -20.108122 0.154069 BFGS: 339 09:40:22 -20.116555 0.156531 BFGS: 340 09:40:22 -20.125150 0.158892 BFGS: 341 09:40:23 -20.133908 0.161139 BFGS: 342 09:40:23 -20.142832 0.163258 BFGS: 343 09:40:23 -20.151924 0.165232 BFGS: 344 09:40:23 -20.161187 0.167048 BFGS: 345 09:40:23 -20.170623 0.168689 BFGS: 346 09:40:23 -20.180234 0.170140 BFGS: 347 09:40:23 -20.190024 0.171384 BFGS: 348 09:40:24 -20.199996 0.172406 BFGS: 349 09:40:24 -20.210154 0.173190 BFGS: 350 09:40:24 -20.220501 0.173720 BFGS: 351 09:40:24 -20.231040 0.173980 BFGS: 352 09:40:24 -20.241776 0.173955 BFGS: 353 09:40:24 -20.252715 0.173628 BFGS: 354 09:40:25 -20.263861 0.172981 BFGS: 355 09:40:25 -20.275223 0.171995 BFGS: 356 09:40:25 -20.286812 0.170646 BFGS: 357 09:40:25 -20.298645 0.168907 BFGS: 358 09:40:25 -20.310749 0.166739 BFGS: 359 09:40:25 -20.323162 0.164097 BFGS: 360 09:40:25 -20.335940 0.160918 BFGS: 361 09:40:25 -20.349157 0.157125 BFGS: 362 09:40:26 -20.362913 0.152625 BFGS: 363 09:40:26 -20.377324 0.147303 BFGS: 364 09:40:26 -20.392534 0.141027 BFGS: 365 09:40:26 -20.408688 0.133643 BFGS: 366 09:40:26 -20.425953 0.124977 BFGS: 367 09:40:26 -20.444464 0.114836 BFGS: 368 09:40:26 -20.464382 0.110347 BFGS: 369 09:40:26 -20.485736 0.108574 BFGS: 370 09:40:27 -20.508675 0.107245 BFGS: 371 09:40:27 -20.532784 0.107083 BFGS: 372 09:40:27 -20.558259 0.108477 BFGS: 373 09:40:27 -20.574545 0.110567 BFGS: 374 09:40:27 -20.586578 0.105447 BFGS: 375 09:40:27 -20.599099 0.100272 BFGS: 376 09:40:27 -20.607484 0.086971 BFGS: 377 09:40:27 -20.614925 0.079666 BFGS: 378 09:40:28 -20.624252 0.066124 BFGS: 379 09:40:28 -20.635798 0.053898 BFGS: 380 09:40:28 -20.644671 0.052888 BFGS: 381 09:40:28 -20.653052 0.052148 BFGS: 382 09:40:28 -20.661133 0.051515 BFGS: 383 09:40:28 -20.668961 0.050899 BFGS: 384 09:40:28 -20.676415 0.050240 BFGS: 385 09:40:28 -20.683435 0.049488 BFGS: 386 09:40:29 -20.689903 0.048606 BFGS: 387 09:40:29 -20.695732 0.047552 BFGS: 388 09:40:29 -20.700785 0.046286 BFGS: 389 09:40:29 -20.704910 0.044752 BFGS: 390 09:40:29 -20.708023 0.042830 BFGS: 391 09:40:29 -20.710095 0.040217 BFGS: 392 09:40:29 -20.711132 0.038746 BFGS: 393 09:40:29 -20.713488 0.035549 BFGS: 394 09:40:30 -20.715306 0.033826 BFGS: 395 09:40:30 -20.717444 0.032699 BFGS: 396 09:40:30 -20.720243 0.031496 BFGS: 397 09:40:30 -20.724975 0.028892 BFGS: 398 09:40:30 -20.728715 0.028436 BFGS: 399 09:40:30 -20.731755 0.027374 BFGS: 400 09:40:30 -20.734226 0.027412 BFGS: 401 09:40:31 -20.736175 0.028430 BFGS: 402 09:40:31 -20.737612 0.028950 BFGS: 403 09:40:31 -20.738642 0.028819 BFGS: 404 09:40:31 -20.739447 0.027721 BFGS: 405 09:40:31 -20.740830 0.024731 BFGS: 406 09:40:31 -20.743264 0.026138 BFGS: 407 09:40:31 -20.746257 0.027759 BFGS: 408 09:40:31 -20.748728 0.033089 BFGS: 409 09:40:31 -20.749981 0.032237 BFGS: 410 09:40:32 -20.750832 0.029145 BFGS: 411 09:40:32 -20.751902 0.026070 BFGS: 412 09:40:32 -20.753187 0.029946 BFGS: 413 09:40:32 -20.754595 0.031978 BFGS: 414 09:40:32 -20.756250 0.031933 BFGS: 415 09:40:33 -20.758288 0.031241 BFGS: 416 09:40:33 -20.760667 0.033759 BFGS: 417 09:40:33 -20.763367 0.036974 BFGS: 418 09:40:33 -20.766293 0.039860 BFGS: 419 09:40:33 -20.769376 0.042489 BFGS: 420 09:40:33 -20.772529 0.044804 BFGS: 421 09:40:34 -20.775701 0.046872 BFGS: 422 09:40:34 -20.778843 0.048702 BFGS: 423 09:40:34 -20.781928 0.050343 BFGS: 424 09:40:34 -20.784934 0.051804 BFGS: 425 09:40:35 -20.787838 0.053101 BFGS: 426 09:40:35 -20.790620 0.054215 BFGS: 427 09:40:35 -20.793279 0.055104 BFGS: 428 09:40:35 -20.795900 0.055649 BFGS: 429 09:40:35 -20.798857 0.055558 BFGS: 430 09:40:35 -20.802933 0.054295 BFGS: 431 09:40:36 -20.807967 0.052010 BFGS: 432 09:40:36 -20.813646 0.049103 BFGS: 433 09:40:36 -20.819690 0.046775 BFGS: 434 09:40:36 -20.825748 0.045776 BFGS: 435 09:40:36 -20.831322 0.044200 BFGS: 436 09:40:36 -20.835748 0.041984 BFGS: 437 09:40:36 -20.837792 0.040377 BFGS: 438 09:40:37 -20.838814 0.040069 BFGS: 439 09:40:37 -20.839698 0.040508 BFGS: 440 09:40:37 -20.840422 0.041259 BFGS: 441 09:40:37 -20.841995 0.042773 BFGS: 442 09:40:37 -20.845096 0.045387 BFGS: 443 09:40:37 -20.849545 0.048237 BFGS: 444 09:40:38 -20.854427 0.050746 BFGS: 445 09:40:38 -20.859547 0.051880 BFGS: 446 09:40:38 -20.863663 0.051590 BFGS: 447 09:40:38 -20.865064 0.048996 BFGS: 448 09:40:38 -20.865895 0.049090 BFGS: 449 09:40:39 -20.866441 0.049488 BFGS: 450 09:40:39 -20.867385 0.050252 BFGS: 451 09:40:39 -20.868661 0.051448 BFGS: 452 09:40:39 -20.871043 0.053823 BFGS: 453 09:40:40 -20.874380 0.056678 BFGS: 454 09:40:40 -20.877996 0.059154 BFGS: 455 09:40:40 -20.882085 0.061465 BFGS: 456 09:40:40 -20.886634 0.063722 BFGS: 457 09:40:41 -20.891573 0.065938 BFGS: 458 09:40:41 -20.896809 0.068137 BFGS: 459 09:40:41 -20.902228 0.070301 BFGS: 460 09:40:41 -20.907707 0.072435 BFGS: 461 09:40:41 -20.913098 0.074500 BFGS: 462 09:40:41 -20.918258 0.076504 BFGS: 463 09:40:41 -20.923014 0.078370 BFGS: 464 09:40:42 -20.927075 0.080079 BFGS: 465 09:40:42 -20.930451 0.081505 BFGS: 466 09:40:42 -20.932834 0.082754 BFGS: 467 09:40:42 -20.934743 0.083339 BFGS: 468 09:40:42 -20.935759 0.084416 BFGS: 469 09:40:42 -20.937512 0.083409 BFGS: 470 09:40:42 -20.940872 0.083144 BFGS: 471 09:40:42 -20.946295 0.082460 BFGS: 472 09:40:42 -20.952644 0.081881 BFGS: 473 09:40:43 -20.959351 0.081458 BFGS: 474 09:40:43 -20.966135 0.081171 BFGS: 475 09:40:43 -20.972888 0.080980 BFGS: 476 09:40:43 -20.979467 0.080850 BFGS: 477 09:40:43 -20.985808 0.080750 BFGS: 478 09:40:43 -20.991977 0.080659 BFGS: 479 09:40:44 -20.998017 0.080561 BFGS: 480 09:40:44 -21.003953 0.080446 BFGS: 481 09:40:44 -21.009803 0.080307 BFGS: 482 09:40:44 -21.015576 0.080139 BFGS: 483 09:40:44 -21.021279 0.079941 BFGS: 484 09:40:44 -21.026915 0.079710 BFGS: 485 09:40:44 -21.032484 0.079446 BFGS: 486 09:40:44 -21.037986 0.079150 BFGS: 487 09:40:45 -21.043422 0.078824 BFGS: 488 09:40:45 -21.048729 0.078473 BFGS: 489 09:40:45 -21.053891 0.078103 BFGS: 490 09:40:45 -21.058913 0.077715 BFGS: 491 09:40:45 -21.063798 0.077313 BFGS: 492 09:40:46 -21.068553 0.076898 BFGS: 493 09:40:46 -21.073185 0.076472 BFGS: 494 09:40:46 -21.077699 0.076034 BFGS: 495 09:40:46 -21.082101 0.075584 BFGS: 496 09:40:46 -21.086397 0.075119 BFGS: 497 09:40:46 -21.090592 0.074638 BFGS: 498 09:40:46 -21.094687 0.074135 BFGS: 499 09:40:47 -21.098686 0.073606 BFGS: 500 09:40:47 -21.102590 0.073046 BFGS: 501 09:40:47 -21.106397 0.072448 BFGS: 502 09:40:47 -21.110107 0.071807 BFGS: 503 09:40:47 -21.113716 0.071116 BFGS: 504 09:40:48 -21.117221 0.070368 BFGS: 505 09:40:48 -21.120618 0.069558 BFGS: 506 09:40:48 -21.123902 0.068680 BFGS: 507 09:40:48 -21.127064 0.067730 BFGS: 508 09:40:48 -21.130031 0.066729 BFGS: 509 09:40:49 -21.132812 0.065678 BFGS: 510 09:40:49 -21.135418 0.064581 BFGS: 511 09:40:49 -21.137862 0.063439 BFGS: 512 09:40:49 -21.140161 0.062256 BFGS: 513 09:40:49 -21.142333 0.061035 BFGS: 514 09:40:50 -21.144397 0.059779 BFGS: 515 09:40:50 -21.146373 0.058492 BFGS: 516 09:40:50 -21.148283 0.057176 BFGS: 517 09:40:50 -21.150149 0.055836 BFGS: 518 09:40:50 -21.151992 0.054475 BFGS: 519 09:40:50 -21.153834 0.053099 BFGS: 520 09:40:51 -21.155694 0.051881 BFGS: 521 09:40:51 -21.157591 0.052127 BFGS: 522 09:40:51 -21.159544 0.052159 BFGS: 523 09:40:51 -21.161565 0.051955 BFGS: 524 09:40:51 -21.163672 0.051507 BFGS: 525 09:40:51 -21.165868 0.050781 BFGS: 526 09:40:51 -21.168179 0.049781 BFGS: 527 09:40:51 -21.170583 0.048445 BFGS: 528 09:40:52 -21.173139 0.046797 BFGS: 529 09:40:52 -21.175756 0.044719 BFGS: 530 09:40:52 -21.178612 0.042272 BFGS: 531 09:40:52 -21.181381 0.039245 BFGS: 532 09:40:53 -21.184648 0.037334 BFGS: 533 09:40:53 -21.187385 0.036460 BFGS: 534 09:40:53 -21.191031 0.035801 BFGS: 535 09:40:53 -21.193725 0.035768 BFGS: 536 09:40:53 -21.197187 0.035723 BFGS: 537 09:40:54 -21.198681 0.035885 BFGS: 538 09:40:54 -21.199729 0.035290 BFGS: 539 09:40:54 -21.200610 0.034714 BFGS: 540 09:40:54 -21.201300 0.034248 BFGS: 541 09:40:54 -21.201879 0.033919 BFGS: 542 09:40:55 -21.202386 0.033742 BFGS: 543 09:40:55 -21.202939 0.033691 BFGS: 544 09:40:55 -21.203788 0.033760 BFGS: 545 09:40:56 -21.205172 0.033775 BFGS: 546 09:40:56 -21.207477 0.033597 BFGS: 547 09:40:56 -21.210254 0.033196 BFGS: 548 09:40:56 -21.211835 0.033066 BFGS: 549 09:40:56 -21.212989 0.033107 BFGS: 550 09:40:57 -21.213894 0.033316 BFGS: 551 09:40:57 -21.214597 0.033659 BFGS: 552 09:40:57 -21.215130 0.034130 BFGS: 553 09:40:58 -21.215514 0.034690 BFGS: 554 09:40:58 -21.215795 0.035301 BFGS: 555 09:40:58 -21.216053 0.035726 BFGS: 556 09:40:58 -21.216562 0.035983 BFGS: 557 09:40:59 -21.217468 0.035757 BFGS: 558 09:40:59 -21.218963 0.034807 BFGS: 559 09:40:59 -21.221083 0.032902 BFGS: 560 09:40:59 -21.223587 0.030056 BFGS: 561 09:40:59 -21.225915 0.026808 BFGS: 562 09:40:59 -21.227755 0.023715 BFGS: 563 09:41:00 -21.229106 0.021000 BFGS: 564 09:41:00 -21.230012 0.018817 BFGS: 565 09:41:00 -21.230539 0.017241 BFGS: 566 09:41:00 -21.230713 0.016828 BFGS: 567 09:41:00 -21.230764 0.017205 BFGS: 568 09:41:01 -21.230845 0.018439 BFGS: 569 09:41:01 -21.230895 0.019057 BFGS: 570 09:41:01 -21.231000 0.019872 BFGS: 571 09:41:01 -21.231221 0.020510 BFGS: 572 09:41:01 -21.231664 0.020524 BFGS: 573 09:41:01 -21.232374 0.019176 BFGS: 574 09:41:01 -21.233269 0.016521 BFGS: 575 09:41:02 -21.234240 0.013061 BFGS: 576 09:41:02 -21.235152 0.009245 BFGS: 577 09:41:02 -21.235896 0.006105 BFGS: 578 09:41:02 -21.236383 0.003577 BFGS: 579 09:41:02 -21.236547 0.001440 BFGS: 580 09:41:03 -21.236561 0.001077 BFGS: 581 09:41:03 -21.236568 0.000490 BFGS: 582 09:41:03 -21.236569 0.000339 BFGS: 583 09:41:03 -21.236571 0.000212 BFGS: 584 09:41:03 -21.236571 0.000086 BFGS: 585 09:41:04 -21.236571 0.000045 BFGS: 586 09:41:04 -21.236571 0.000013 BFGS: 587 09:41:04 -21.236571 0.000004 BFGS: 588 09:41:04 -21.236571 0.000001 BFGS: 589 09:41:05 -21.236571 0.000000 BFGS: 590 09:41:05 -21.236571 0.000000 BFGS: 591 09:41:05 -21.236571 0.000000 BFGS: 592 09:41:05 -21.236571 0.000000 BFGS: 593 09:41:05 -21.236571 0.000000 BFGS: 594 09:41:05 -21.236571 0.000000 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