element(s): ['S'] AFLOW prototype label: A_mP36_14_9e 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', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] 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', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 09:38:55 43.617956 5.490036 BFGS: 1 09:38:55 34.660193 4.632255 BFGS: 2 09:38:55 27.061254 3.913420 BFGS: 3 09:38:56 20.743769 3.321966 BFGS: 4 09:38:56 15.502112 2.813784 BFGS: 5 09:38:56 11.172522 2.377300 BFGS: 6 09:38:56 7.620863 2.002387 BFGS: 7 09:38:56 4.735599 1.680253 BFGS: 8 09:38:56 2.422955 1.403299 BFGS: 9 09:38:56 0.603121 1.164975 BFGS: 10 09:38:56 -0.793061 0.959665 BFGS: 11 09:38:56 -1.827254 0.782596 BFGS: 12 09:38:56 -2.556940 0.629773 BFGS: 13 09:38:56 -3.039258 0.501131 BFGS: 14 09:38:56 -3.336022 0.494099 BFGS: 15 09:38:56 -3.520363 0.501605 BFGS: 16 09:38:56 -3.675694 0.532233 BFGS: 17 09:38:56 -3.855409 0.539519 BFGS: 18 09:38:56 -4.064339 0.566888 BFGS: 19 09:38:56 -4.282634 0.568216 BFGS: 20 09:38:56 -4.502339 0.540141 BFGS: 21 09:38:56 -4.713818 0.488761 BFGS: 22 09:38:56 -4.906748 0.420002 BFGS: 23 09:38:56 -5.071208 0.340050 BFGS: 24 09:38:56 -5.197763 0.301130 BFGS: 25 09:38:56 -5.289317 0.324309 BFGS: 26 09:38:56 -5.363012 0.373685 BFGS: 27 09:38:57 -5.438776 0.399439 BFGS: 28 09:38:57 -5.531285 0.396717 BFGS: 29 09:38:57 -5.649921 0.367482 BFGS: 30 09:38:57 -5.806295 0.307796 BFGS: 31 09:38:57 -5.970286 0.245929 BFGS: 32 09:38:57 -6.115676 0.210934 BFGS: 33 09:38:58 -6.221215 0.177609 BFGS: 34 09:38:58 -6.278272 0.175119 BFGS: 35 09:38:58 -6.292633 0.195690 BFGS: 36 09:38:58 -6.305898 0.209715 BFGS: 37 09:38:58 -6.336305 0.224280 BFGS: 38 09:38:58 -6.382711 0.218365 BFGS: 39 09:38:59 -6.440740 0.219573 BFGS: 40 09:38:59 -6.496740 0.218521 BFGS: 41 09:38:59 -6.546544 0.211260 BFGS: 42 09:38:59 -6.586986 0.198777 BFGS: 43 09:39:00 -6.610868 0.181977 BFGS: 44 09:39:00 -6.618172 0.177403 BFGS: 45 09:39:00 -6.631115 0.172612 BFGS: 46 09:39:00 -6.649575 0.169656 BFGS: 47 09:39:01 -6.680028 0.167496 BFGS: 48 09:39:01 -6.711066 0.166253 BFGS: 49 09:39:01 -6.742889 0.165357 BFGS: 50 09:39:01 -6.774979 0.164595 BFGS: 51 09:39:01 -6.806713 0.163888 BFGS: 52 09:39:01 -6.837481 0.163197 BFGS: 53 09:39:01 -6.866747 0.162501 BFGS: 54 09:39:01 -6.894081 0.161779 BFGS: 55 09:39:02 -6.919181 0.161011 BFGS: 56 09:39:02 -6.941895 0.160172 BFGS: 57 09:39:02 -6.962241 0.173608 BFGS: 58 09:39:02 -6.980437 0.187664 BFGS: 59 09:39:02 -6.996921 0.200103 BFGS: 60 09:39:02 -7.012336 0.210302 BFGS: 61 09:39:02 -7.027459 0.217680 BFGS: 62 09:39:03 -7.043045 0.221819 BFGS: 63 09:39:03 -7.059680 0.222548 BFGS: 64 09:39:03 -7.077716 0.219923 BFGS: 65 09:39:03 -7.097296 0.214136 BFGS: 66 09:39:03 -7.118420 0.208718 BFGS: 67 09:39:03 -7.141000 0.206447 BFGS: 68 09:39:03 -7.164891 0.201616 BFGS: 69 09:39:04 -7.189897 0.194228 BFGS: 70 09:39:04 -7.215769 0.184236 BFGS: 71 09:39:04 -7.242180 0.171533 BFGS: 72 09:39:04 -7.268696 0.155937 BFGS: 73 09:39:04 -7.294725 0.137187 BFGS: 74 09:39:04 -7.319442 0.121493 BFGS: 75 09:39:05 -7.341668 0.127745 BFGS: 76 09:39:05 -7.359655 0.131076 BFGS: 77 09:39:05 -7.369248 0.127568 BFGS: 78 09:39:05 -7.377718 0.126785 BFGS: 79 09:39:05 -7.397758 0.128228 BFGS: 80 09:39:05 -7.424809 0.113566 BFGS: 81 09:39:05 -7.463504 0.098148 BFGS: 82 09:39:06 -7.485030 0.096412 BFGS: 83 09:39:06 -7.502330 0.095154 BFGS: 84 09:39:06 -7.517547 0.094725 BFGS: 85 09:39:06 -7.531505 0.095207 BFGS: 86 09:39:06 -7.544632 0.096630 BFGS: 87 09:39:06 -7.557187 0.099005 BFGS: 88 09:39:06 -7.569346 0.104042 BFGS: 89 09:39:06 -7.581233 0.111171 BFGS: 90 09:39:07 -7.592938 0.118294 BFGS: 91 09:39:07 -7.604526 0.125340 BFGS: 92 09:39:07 -7.616041 0.132240 BFGS: 93 09:39:07 -7.627515 0.138924 BFGS: 94 09:39:07 -7.638962 0.145326 BFGS: 95 09:39:07 -7.650386 0.151386 BFGS: 96 09:39:07 -7.661785 0.157044 BFGS: 97 09:39:07 -7.673143 0.162248 BFGS: 98 09:39:08 -7.684444 0.166948 BFGS: 99 09:39:08 -7.695665 0.171096 BFGS: 100 09:39:08 -7.706781 0.174730 BFGS: 101 09:39:08 -7.717772 0.180052 BFGS: 102 09:39:08 -7.728621 0.184855 BFGS: 103 09:39:09 -7.739324 0.189071 BFGS: 104 09:39:09 -7.749897 0.192627 BFGS: 105 09:39:09 -7.760383 0.195445 BFGS: 106 09:39:09 -7.770865 0.197440 BFGS: 107 09:39:10 -7.781484 0.198511 BFGS: 108 09:39:10 -7.792460 0.198534 BFGS: 109 09:39:10 -7.804130 0.197350 BFGS: 110 09:39:10 -7.816995 0.194739 BFGS: 111 09:39:10 -7.831829 0.195260 BFGS: 112 09:39:10 -7.849887 0.203315 BFGS: 113 09:39:10 -7.872570 0.210017 BFGS: 114 09:39:11 -7.902076 0.214006 BFGS: 115 09:39:11 -7.943119 0.212610 BFGS: 116 09:39:11 -7.995826 0.200528 BFGS: 117 09:39:11 -8.039559 0.181761 BFGS: 118 09:39:11 -8.066843 0.166875 BFGS: 119 09:39:11 -8.088473 0.153592 BFGS: 120 09:39:11 -8.106227 0.141315 BFGS: 121 09:39:12 -8.120651 0.129827 BFGS: 122 09:39:12 -8.132147 0.122136 BFGS: 123 09:39:12 -8.141201 0.118601 BFGS: 124 09:39:12 -8.148539 0.117133 BFGS: 125 09:39:12 -8.155244 0.117433 BFGS: 126 09:39:13 -8.162741 0.118889 BFGS: 127 09:39:13 -8.172426 0.120776 BFGS: 128 09:39:13 -8.185346 0.122395 BFGS: 129 09:39:13 -8.202230 0.123012 BFGS: 130 09:39:13 -8.223541 0.121653 BFGS: 131 09:39:13 -8.249252 0.116711 BFGS: 132 09:39:13 -8.277939 0.104888 BFGS: 133 09:39:13 -8.301944 0.108975 BFGS: 134 09:39:13 -8.309524 0.111627 BFGS: 135 09:39:13 -8.315557 0.120925 BFGS: 136 09:39:14 -8.323045 0.116973 BFGS: 137 09:39:14 -8.331752 0.099809 BFGS: 138 09:39:14 -8.348185 0.092718 BFGS: 139 09:39:15 -8.364557 0.084479 BFGS: 140 09:39:15 -8.375631 0.078226 BFGS: 141 09:39:15 -8.384863 0.072832 BFGS: 142 09:39:15 -8.392573 0.068036 BFGS: 143 09:39:16 -8.399006 0.066821 BFGS: 144 09:39:16 -8.404228 0.071122 BFGS: 145 09:39:16 -8.408435 0.075349 BFGS: 146 09:39:17 -8.411907 0.079417 BFGS: 147 09:39:17 -8.415159 0.083077 BFGS: 148 09:39:17 -8.418900 0.085932 BFGS: 149 09:39:17 -8.423807 0.087616 BFGS: 150 09:39:18 -8.430261 0.093626 BFGS: 151 09:39:18 -8.438382 0.100737 BFGS: 152 09:39:18 -8.448113 0.107371 BFGS: 153 09:39:18 -8.459325 0.113630 BFGS: 154 09:39:18 -8.471850 0.119651 BFGS: 155 09:39:18 -8.485536 0.125602 BFGS: 156 09:39:18 -8.500264 0.131684 BFGS: 157 09:39:19 -8.515969 0.138191 BFGS: 158 09:39:19 -8.530931 0.144694 BFGS: 159 09:39:19 -8.544771 0.151197 BFGS: 160 09:39:19 -8.557604 0.157934 BFGS: 161 09:39:19 -8.569581 0.165164 BFGS: 162 09:39:20 -8.580882 0.173101 BFGS: 163 09:39:20 -8.591706 0.181849 BFGS: 164 09:39:20 -8.602248 0.191358 BFGS: 165 09:39:20 -8.612682 0.201434 BFGS: 166 09:39:21 -8.623146 0.211777 BFGS: 167 09:39:21 -8.633742 0.222036 BFGS: 168 09:39:21 -8.644539 0.231863 BFGS: 169 09:39:21 -8.655586 0.240945 BFGS: 170 09:39:21 -8.666924 0.249027 BFGS: 171 09:39:21 -8.678587 0.255913 BFGS: 172 09:39:21 -8.690604 0.261470 BFGS: 173 09:39:21 -8.703005 0.265619 BFGS: 174 09:39:21 -8.715826 0.268332 BFGS: 175 09:39:21 -8.729109 0.269618 BFGS: 176 09:39:21 -8.742912 0.269522 BFGS: 177 09:39:22 -8.757314 0.268115 BFGS: 178 09:39:22 -8.772424 0.265510 BFGS: 179 09:39:22 -8.788388 0.261860 BFGS: 180 09:39:22 -8.805382 0.257329 BFGS: 181 09:39:22 -8.823579 0.252064 BFGS: 182 09:39:22 -8.843119 0.246194 BFGS: 183 09:39:23 -8.864075 0.239824 BFGS: 184 09:39:23 -8.886462 0.233039 BFGS: 185 09:39:23 -8.908291 0.236361 BFGS: 186 09:39:23 -8.928988 0.239898 BFGS: 187 09:39:23 -8.948981 0.242475 BFGS: 188 09:39:23 -8.968670 0.244185 BFGS: 189 09:39:24 -8.988439 0.245066 BFGS: 190 09:39:24 -9.008679 0.245119 BFGS: 191 09:39:25 -9.029808 0.244312 BFGS: 192 09:39:25 -9.052308 0.242581 BFGS: 193 09:39:25 -9.076762 0.240008 BFGS: 194 09:39:25 -9.103932 0.238360 BFGS: 195 09:39:26 -9.134872 0.235003 BFGS: 196 09:39:26 -9.171135 0.229290 BFGS: 197 09:39:26 -9.215167 0.226505 BFGS: 198 09:39:26 -9.271174 0.222213 BFGS: 199 09:39:26 -9.347615 0.212743 BFGS: 200 09:39:26 -9.447184 0.195222 BFGS: 201 09:39:26 -9.519361 0.193308 BFGS: 202 09:39:27 -9.560951 0.186967 BFGS: 203 09:39:27 -9.588265 0.172342 BFGS: 204 09:39:27 -9.609786 0.152947 BFGS: 205 09:39:27 -9.626750 0.130805 BFGS: 206 09:39:28 -9.639575 0.110764 BFGS: 207 09:39:28 -9.649102 0.116571 BFGS: 208 09:39:28 -9.656874 0.117615 BFGS: 209 09:39:28 -9.665667 0.111020 BFGS: 210 09:39:28 -9.686831 0.082760 BFGS: 211 09:39:29 -9.709534 0.078852 BFGS: 212 09:39:29 -9.722527 0.075224 BFGS: 213 09:39:29 -9.732411 0.066686 BFGS: 214 09:39:30 -9.740462 0.065721 BFGS: 215 09:39:30 -9.746568 0.068048 BFGS: 216 09:39:31 -9.751338 0.077205 BFGS: 217 09:39:31 -9.754915 0.085075 BFGS: 218 09:39:31 -9.758738 0.089151 BFGS: 219 09:39:31 -9.764293 0.087857 BFGS: 220 09:39:32 -9.773996 0.076428 BFGS: 221 09:39:33 -9.788117 0.072368 BFGS: 222 09:39:33 -9.805215 0.066967 BFGS: 223 09:39:34 -9.812601 0.063521 BFGS: 224 09:39:34 -9.817325 0.064323 BFGS: 225 09:39:34 -9.821239 0.070464 BFGS: 226 09:39:35 -9.825270 0.073896 BFGS: 227 09:39:35 -9.833677 0.079395 BFGS: 228 09:39:35 -9.849648 0.090524 BFGS: 229 09:39:35 -9.866251 0.096341 BFGS: 230 09:39:35 -9.881700 0.098053 BFGS: 231 09:39:35 -9.897371 0.098297 BFGS: 232 09:39:36 -9.913199 0.111328 BFGS: 233 09:39:36 -9.929102 0.132614 BFGS: 234 09:39:36 -9.946066 0.156098 BFGS: 235 09:39:36 -9.963501 0.180593 BFGS: 236 09:39:36 -9.980719 0.204821 BFGS: 237 09:39:36 -9.997793 0.227687 BFGS: 238 09:39:37 -10.014706 0.251579 BFGS: 239 09:39:37 -10.031411 0.280962 BFGS: 240 09:39:37 -10.047950 0.310888 BFGS: 241 09:39:38 -10.064573 0.340108 BFGS: 242 09:39:38 -10.081953 0.365829 BFGS: 243 09:39:38 -10.094160 0.367153 BFGS: 244 09:39:38 -10.118095 0.371881 BFGS: 245 09:39:38 -10.148264 0.372874 BFGS: 246 09:39:38 -10.190411 0.386727 BFGS: 247 09:39:39 -10.239733 0.411287 BFGS: 248 09:39:39 -10.292926 0.427535 BFGS: 249 09:39:39 -10.354605 0.440725 BFGS: 250 09:39:39 -10.418062 0.446456 BFGS: 251 09:39:39 -10.488362 0.451806 BFGS: 252 09:39:40 -10.548493 0.448825 BFGS: 253 09:39:40 -10.614616 0.447394 BFGS: 254 09:39:40 -10.642899 0.440553 BFGS: 255 09:39:40 -10.674472 0.432558 BFGS: 256 09:39:40 -10.693064 0.423199 BFGS: 257 09:39:40 -10.715056 0.409613 BFGS: 258 09:39:40 -10.736644 0.399131 BFGS: 259 09:39:40 -10.765744 0.388483 BFGS: 260 09:39:41 -10.800800 0.379752 BFGS: 261 09:39:41 -10.839311 0.371089 BFGS: 262 09:39:41 -10.880806 0.363153 BFGS: 263 09:39:41 -10.922858 0.360268 BFGS: 264 09:39:41 -10.965160 0.365159 BFGS: 265 09:39:41 -11.006012 0.368771 BFGS: 266 09:39:41 -11.045157 0.371751 BFGS: 267 09:39:42 -11.081577 0.373606 BFGS: 268 09:39:42 -11.115159 0.374823 BFGS: 269 09:39:42 -11.145402 0.375137 BFGS: 270 09:39:42 -11.172347 0.374896 BFGS: 271 09:39:42 -11.195856 0.373953 BFGS: 272 09:39:42 -11.216130 0.372569 BFGS: 273 09:39:42 -11.233322 0.370668 BFGS: 274 09:39:42 -11.247844 0.368469 BFGS: 275 09:39:42 -11.260163 0.365943 BFGS: 276 09:39:43 -11.270989 0.363292 BFGS: 277 09:39:43 -11.281100 0.360528 BFGS: 278 09:39:43 -11.291359 0.357842 BFGS: 279 09:39:43 -11.302423 0.355249 BFGS: 280 09:39:43 -11.314756 0.352874 BFGS: 281 09:39:43 -11.328518 0.350691 BFGS: 282 09:39:43 -11.343760 0.348744 BFGS: 283 09:39:43 -11.360368 0.346977 BFGS: 284 09:39:43 -11.378233 0.345398 BFGS: 285 09:39:44 -11.397145 0.343939 BFGS: 286 09:39:44 -11.416942 0.342597 BFGS: 287 09:39:44 -11.437364 0.341299 BFGS: 288 09:39:44 -11.458220 0.340042 BFGS: 289 09:39:44 -11.479212 0.338746 BFGS: 290 09:39:44 -11.500130 0.337415 BFGS: 291 09:39:44 -11.520653 0.335959 BFGS: 292 09:39:44 -11.540569 0.334393 BFGS: 293 09:39:45 -11.559547 0.332607 BFGS: 294 09:39:45 -11.577391 0.330630 BFGS: 295 09:39:45 -11.593778 0.328317 BFGS: 296 09:39:45 -11.608548 0.325708 BFGS: 297 09:39:45 -11.621426 0.322574 BFGS: 298 09:39:45 -11.632398 0.318959 BFGS: 299 09:39:45 -11.641514 0.314326 BFGS: 300 09:39:45 -11.649959 0.308574 BFGS: 301 09:39:46 -11.658050 0.303452 BFGS: 302 09:39:46 -11.677383 0.295626 BFGS: 303 09:39:46 -11.697932 0.287619 BFGS: 304 09:39:46 -11.716210 0.288461 BFGS: 305 09:39:46 -11.733053 0.279574 BFGS: 306 09:39:46 -11.742624 0.280609 BFGS: 307 09:39:47 -11.748899 0.275557 BFGS: 308 09:39:47 -11.754624 0.271388 BFGS: 309 09:39:47 -11.759843 0.266410 BFGS: 310 09:39:47 -11.764816 0.261373 BFGS: 311 09:39:47 -11.769594 0.255628 BFGS: 312 09:39:47 -11.774464 0.249603 BFGS: 313 09:39:47 -11.779810 0.242047 BFGS: 314 09:39:48 -11.785598 0.236226 BFGS: 315 09:39:48 -11.792545 0.240540 BFGS: 316 09:39:48 -11.800893 0.241430 BFGS: 317 09:39:48 -11.807990 0.241344 BFGS: 318 09:39:49 -11.815460 0.237105 BFGS: 319 09:39:49 -11.826236 0.238030 BFGS: 320 09:39:49 -11.840578 0.240256 BFGS: 321 09:39:49 -11.850668 0.233050 BFGS: 322 09:39:49 -11.857730 0.227827 BFGS: 323 09:39:50 -11.862942 0.222074 BFGS: 324 09:39:50 -11.867158 0.216749 BFGS: 325 09:39:50 -11.870312 0.211172 BFGS: 326 09:39:50 -11.872527 0.205852 BFGS: 327 09:39:50 -11.873800 0.201364 BFGS: 328 09:39:51 -11.874873 0.199592 BFGS: 329 09:39:51 -11.878068 0.196333 BFGS: 330 09:39:51 -11.882579 0.195832 BFGS: 331 09:39:51 -11.889303 0.194492 BFGS: 332 09:39:52 -11.896185 0.194341 BFGS: 333 09:39:52 -11.903050 0.191560 BFGS: 334 09:39:52 -11.906514 0.192254 BFGS: 335 09:39:52 -11.908140 0.189142 BFGS: 336 09:39:52 -11.909010 0.187429 BFGS: 337 09:39:52 -11.910232 0.183301 BFGS: 338 09:39:52 -11.912678 0.177407 BFGS: 339 09:39:52 -11.916909 0.169026 BFGS: 340 09:39:52 -11.922313 0.160978 BFGS: 341 09:39:53 -11.928663 0.152901 BFGS: 342 09:39:53 -11.935731 0.144901 BFGS: 343 09:39:53 -11.943325 0.136894 BFGS: 344 09:39:53 -11.951324 0.128908 BFGS: 345 09:39:53 -11.959650 0.120945 BFGS: 346 09:39:53 -11.968125 0.113176 BFGS: 347 09:39:53 -11.976595 0.111492 BFGS: 348 09:39:54 -11.985074 0.114799 BFGS: 349 09:39:54 -11.993579 0.118330 BFGS: 350 09:39:54 -12.002131 0.121598 BFGS: 351 09:39:54 -12.010756 0.124669 BFGS: 352 09:39:54 -12.019477 0.127596 BFGS: 353 09:39:54 -12.028317 0.130738 BFGS: 354 09:39:55 -12.037287 0.134456 BFGS: 355 09:39:55 -12.046382 0.138338 BFGS: 356 09:39:55 -12.055580 0.142350 BFGS: 357 09:39:55 -12.064836 0.146430 BFGS: 358 09:39:55 -12.074074 0.150469 BFGS: 359 09:39:55 -12.083190 0.154320 BFGS: 360 09:39:55 -12.092065 0.157815 BFGS: 361 09:39:56 -12.100607 0.160799 BFGS: 362 09:39:56 -12.108769 0.163168 BFGS: 363 09:39:56 -12.116560 0.164882 BFGS: 364 09:39:56 -12.124017 0.165962 BFGS: 365 09:39:57 -12.131188 0.166463 BFGS: 366 09:39:57 -12.138114 0.166458 BFGS: 367 09:39:57 -12.144827 0.166022 BFGS: 368 09:39:57 -12.151348 0.165227 BFGS: 369 09:39:57 -12.157691 0.164139 BFGS: 370 09:39:58 -12.163868 0.162813 BFGS: 371 09:39:58 -12.169892 0.161300 BFGS: 372 09:39:59 -12.175782 0.159639 BFGS: 373 09:39:59 -12.181557 0.157865 BFGS: 374 09:39:59 -12.187245 0.156002 BFGS: 375 09:40:00 -12.192880 0.154071 BFGS: 376 09:40:00 -12.198499 0.152086 BFGS: 377 09:40:00 -12.204145 0.150056 BFGS: 378 09:40:01 -12.209866 0.147988 BFGS: 379 09:40:01 -12.215713 0.145884 BFGS: 380 09:40:01 -12.221739 0.144634 BFGS: 381 09:40:01 -12.227997 0.143013 BFGS: 382 09:40:01 -12.234541 0.140828 BFGS: 383 09:40:01 -12.241427 0.138042 BFGS: 384 09:40:01 -12.248707 0.137795 BFGS: 385 09:40:02 -12.256433 0.137941 BFGS: 386 09:40:02 -12.264659 0.137902 BFGS: 387 09:40:02 -12.273437 0.137639 BFGS: 388 09:40:02 -12.282821 0.137100 BFGS: 389 09:40:03 -12.292867 0.136223 BFGS: 390 09:40:03 -12.303639 0.134923 BFGS: 391 09:40:03 -12.315204 0.133085 BFGS: 392 09:40:03 -12.327644 0.130545 BFGS: 393 09:40:03 -12.341063 0.127050 BFGS: 394 09:40:04 -12.355607 0.122159 BFGS: 395 09:40:04 -12.371506 0.114921 BFGS: 396 09:40:05 -12.388986 0.104460 BFGS: 397 09:40:05 -12.398310 0.092457 BFGS: 398 09:40:05 -12.403345 0.085151 BFGS: 399 09:40:05 -12.407195 0.080528 BFGS: 400 09:40:05 -12.410544 0.077415 BFGS: 401 09:40:05 -12.413465 0.075292 BFGS: 402 09:40:05 -12.415953 0.073546 BFGS: 403 09:40:05 -12.418058 0.071657 BFGS: 404 09:40:05 -12.419831 0.070252 BFGS: 405 09:40:05 -12.421482 0.068178 BFGS: 406 09:40:06 -12.423315 0.067499 BFGS: 407 09:40:06 -12.426226 0.064023 BFGS: 408 09:40:06 -12.431442 0.066681 BFGS: 409 09:40:06 -12.438536 0.062416 BFGS: 410 09:40:06 -12.445669 0.069947 BFGS: 411 09:40:06 -12.449150 0.071531 BFGS: 412 09:40:06 -12.451816 0.074211 BFGS: 413 09:40:06 -12.453828 0.076111 BFGS: 414 09:40:07 -12.455298 0.078268 BFGS: 415 09:40:07 -12.456304 0.080181 BFGS: 416 09:40:07 -12.457006 0.081746 BFGS: 417 09:40:07 -12.458028 0.082708 BFGS: 418 09:40:07 -12.461081 0.083883 BFGS: 419 09:40:07 -12.464789 0.083348 BFGS: 420 09:40:07 -12.469028 0.081820 BFGS: 421 09:40:07 -12.473529 0.079372 BFGS: 422 09:40:08 -12.477404 0.076691 BFGS: 423 09:40:08 -12.480341 0.074057 BFGS: 424 09:40:08 -12.482603 0.071454 BFGS: 425 09:40:08 -12.484309 0.068776 BFGS: 426 09:40:08 -12.485538 0.065977 BFGS: 427 09:40:08 -12.486379 0.062909 BFGS: 428 09:40:08 -12.486960 0.059965 BFGS: 429 09:40:08 -12.487600 0.057503 BFGS: 430 09:40:08 -12.488909 0.054196 BFGS: 431 09:40:09 -12.490314 0.053317 BFGS: 432 09:40:09 -12.491949 0.055122 BFGS: 433 09:40:09 -12.493829 0.058123 BFGS: 434 09:40:09 -12.496160 0.060950 BFGS: 435 09:40:09 -12.498179 0.061823 BFGS: 436 09:40:09 -12.499244 0.060919 BFGS: 437 09:40:09 -12.499469 0.059445 BFGS: 438 09:40:10 -12.499531 0.058682 BFGS: 439 09:40:10 -12.499604 0.057854 BFGS: 440 09:40:10 -12.499766 0.056585 BFGS: 441 09:40:10 -12.500087 0.054468 BFGS: 442 09:40:10 -12.500695 0.051433 BFGS: 443 09:40:10 -12.501589 0.047340 BFGS: 444 09:40:11 -12.502461 0.044288 BFGS: 445 09:40:11 -12.502933 0.042953 BFGS: 446 09:40:11 -12.503100 0.043378 BFGS: 447 09:40:11 -12.503185 0.043341 BFGS: 448 09:40:11 -12.503286 0.043556 BFGS: 449 09:40:11 -12.503450 0.043142 BFGS: 450 09:40:12 -12.503760 0.043007 BFGS: 451 09:40:12 -12.504357 0.042403 BFGS: 452 09:40:12 -12.505381 0.042735 BFGS: 453 09:40:12 -12.506486 0.043282 BFGS: 454 09:40:12 -12.507465 0.044798 BFGS: 455 09:40:12 -12.507891 0.045620 BFGS: 456 09:40:12 -12.507978 0.045744 BFGS: 457 09:40:12 -12.508030 0.045287 BFGS: 458 09:40:12 -12.508097 0.044873 BFGS: 459 09:40:12 -12.508252 0.043843 BFGS: 460 09:40:12 -12.508588 0.042507 BFGS: 461 09:40:12 -12.509331 0.040210 BFGS: 462 09:40:12 -12.510441 0.038442 BFGS: 463 09:40:12 -12.511591 0.037445 BFGS: 464 09:40:12 -12.512621 0.037394 BFGS: 465 09:40:12 -12.513313 0.037885 BFGS: 466 09:40:13 -12.513561 0.038963 BFGS: 467 09:40:13 -12.513572 0.039155 BFGS: 468 09:40:13 -12.513578 0.039375 BFGS: 469 09:40:13 -12.513580 0.039382 BFGS: 470 09:40:13 -12.513585 0.039482 BFGS: 471 09:40:13 -12.513590 0.039479 BFGS: 472 09:40:13 -12.513609 0.039522 BFGS: 473 09:40:13 -12.513643 0.039404 BFGS: 474 09:40:14 -12.513702 0.039142 BFGS: 475 09:40:14 -12.513759 0.038648 BFGS: 476 09:40:14 -12.513786 0.038392 BFGS: 477 09:40:14 -12.513792 0.038333 BFGS: 478 09:40:14 -12.513793 0.038365 BFGS: 479 09:40:14 -12.513794 0.038381 BFGS: 480 09:40:14 -12.513797 0.038423 BFGS: 481 09:40:14 -12.513805 0.038463 BFGS: 482 09:40:14 -12.513825 0.038522 BFGS: 483 09:40:14 -12.513876 0.038550 BFGS: 484 09:40:14 -12.514006 0.038480 BFGS: 485 09:40:14 -12.514239 0.038179 BFGS: 486 09:40:14 -12.514516 0.037758 BFGS: 487 09:40:14 -12.514830 0.037255 BFGS: 488 09:40:15 -12.515174 0.036695 BFGS: 489 09:40:15 -12.515540 0.036092 BFGS: 490 09:40:15 -12.515913 0.035470 BFGS: 491 09:40:15 -12.516290 0.034836 BFGS: 492 09:40:15 -12.516670 0.034191 BFGS: 493 09:40:15 -12.517051 0.033537 BFGS: 494 09:40:16 -12.517431 0.032876 BFGS: 495 09:40:16 -12.517810 0.032209 BFGS: 496 09:40:16 -12.518186 0.031537 BFGS: 497 09:40:17 -12.518559 0.030860 BFGS: 498 09:40:17 -12.518928 0.030179 BFGS: 499 09:40:17 -12.519292 0.029496 BFGS: 500 09:40:17 -12.519651 0.028809 BFGS: 501 09:40:17 -12.520003 0.028120 BFGS: 502 09:40:17 -12.520349 0.027429 BFGS: 503 09:40:17 -12.520688 0.026736 BFGS: 504 09:40:17 -12.521021 0.026042 BFGS: 505 09:40:18 -12.521345 0.025346 BFGS: 506 09:40:18 -12.521662 0.024650 BFGS: 507 09:40:18 -12.521972 0.023952 BFGS: 508 09:40:18 -12.522273 0.023254 BFGS: 509 09:40:18 -12.522566 0.022555 BFGS: 510 09:40:18 -12.522852 0.021855 BFGS: 511 09:40:18 -12.523128 0.021155 BFGS: 512 09:40:18 -12.523396 0.020454 BFGS: 513 09:40:18 -12.523656 0.019753 BFGS: 514 09:40:19 -12.523907 0.019052 BFGS: 515 09:40:19 -12.524150 0.018350 BFGS: 516 09:40:19 -12.524384 0.017648 BFGS: 517 09:40:19 -12.524609 0.016946 BFGS: 518 09:40:19 -12.524825 0.016244 BFGS: 519 09:40:19 -12.525032 0.015541 BFGS: 520 09:40:19 -12.525231 0.014839 BFGS: 521 09:40:19 -12.525421 0.014137 BFGS: 522 09:40:19 -12.525601 0.013434 BFGS: 523 09:40:19 -12.525773 0.012731 BFGS: 524 09:40:19 -12.525936 0.012029 BFGS: 525 09:40:19 -12.526090 0.011327 BFGS: 526 09:40:19 -12.526234 0.010624 BFGS: 527 09:40:19 -12.526370 0.009922 BFGS: 528 09:40:20 -12.526496 0.009220 BFGS: 529 09:40:20 -12.526614 0.008518 BFGS: 530 09:40:20 -12.526722 0.007816 BFGS: 531 09:40:20 -12.526821 0.007115 BFGS: 532 09:40:20 -12.526911 0.006414 BFGS: 533 09:40:20 -12.526992 0.005713 BFGS: 534 09:40:20 -12.527063 0.005012 BFGS: 535 09:40:20 -12.527125 0.004313 BFGS: 536 09:40:20 -12.527178 0.003613 BFGS: 537 09:40:21 -12.527222 0.002915 BFGS: 538 09:40:21 -12.527256 0.002217 BFGS: 539 09:40:21 -12.527281 0.001520 BFGS: 540 09:40:21 -12.527297 0.000826 BFGS: 541 09:40:21 -12.527303 0.000134 BFGS: 542 09:40:21 -12.527303 0.000034 BFGS: 543 09:40:22 -12.527303 0.000028 BFGS: 544 09:40:22 -12.527303 0.000007 BFGS: 545 09:40:22 -12.527303 0.000003 BFGS: 546 09:40:22 -12.527303 0.000001 BFGS: 547 09:40:22 -12.527303 0.000000 BFGS: 548 09:40:22 -12.527303 0.000000 BFGS: 549 09:40:23 -12.527303 0.000000 BFGS: 550 09:40:23 -12.527303 0.000000 Minimization converged after 550 steps. Maximum force component: 6.964193615236604e-09 eV/Angstrom Maximum stress component: 1.0214357558525875e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.64884084e-01 8.86355730e-01 3.46800332e-02] [7.35115916e-01 3.86355730e-01 4.65319967e-01] [7.35115916e-01 1.13644270e-01 9.65319967e-01] [2.64884084e-01 6.13644270e-01 5.34680033e-01] [8.29620593e-01 9.05147422e-01 1.52906465e-01] [1.70379407e-01 4.05147422e-01 3.47093535e-01] [1.70379407e-01 9.48525777e-02 8.47093535e-01] [8.29620593e-01 5.94852578e-01 6.52906465e-01] [2.41678233e-10 7.50000000e-01 1.00000000e+00] [1.00000000e+00 2.50000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 1.42787338e-10] [2.41678455e-10 7.50000000e-01 5.00000000e-01] [7.35115916e-01 6.13644271e-01 9.65319967e-01] [2.64884084e-01 1.13644271e-01 5.34680033e-01] [2.64884084e-01 3.86355729e-01 3.46800333e-02] [7.35115916e-01 8.86355729e-01 4.65319967e-01] [8.29620592e-01 4.05147422e-01 1.52906465e-01] [1.70379408e-01 9.05147422e-01 3.47093535e-01] [1.70379408e-01 5.94852578e-01 8.47093535e-01] [8.29620592e-01 9.48525778e-02 6.52906465e-01] [5.47460687e-01 3.77364400e-01 9.30836736e-02] [4.52539313e-01 8.77364400e-01 4.06916326e-01] [4.52539313e-01 6.22635600e-01 9.06916326e-01] [5.47460687e-01 1.22635600e-01 5.93083674e-01] [3.59208448e-01 6.36544368e-01 2.20412965e-01] [6.40791552e-01 1.36544368e-01 2.79587035e-01] [6.40791552e-01 3.63455632e-01 7.79587035e-01] [3.59208448e-01 8.63455632e-01 7.20412965e-01] [5.47460687e-01 8.77364400e-01 9.30836738e-02] [4.52539313e-01 3.77364400e-01 4.06916326e-01] [4.52539313e-01 1.22635600e-01 9.06916326e-01] [5.47460687e-01 6.22635600e-01 5.93083674e-01] [3.59208448e-01 1.36544368e-01 2.20412965e-01] [6.40791552e-01 6.36544368e-01 2.79587035e-01] [6.40791552e-01 8.63455632e-01 7.79587035e-01] [3.59208448e-01 3.63455632e-01 7.20412965e-01]] cellpar = Cell([[10.918367187994132, 5.841575021725452e-17, -1.339095617291123], [-1.2780234447248657e-17, 6.30842009603932, 4.995112785585893e-17], [1.2586374720566085, 1.535445992220549e-16, 13.948900184000268]]) forces = [[ 8.55879528e-10 -4.13777981e-09 1.77190781e-09] [-8.55879528e-10 -4.13777981e-09 -1.77190781e-09] [-8.55879528e-10 4.13777981e-09 -1.77190781e-09] [ 8.55879528e-10 4.13777981e-09 1.77190781e-09] [-2.06554192e-09 -5.73290302e-10 3.46434512e-09] [ 2.06554192e-09 -5.73290302e-10 -3.46434512e-09] [ 2.06554192e-09 5.73290302e-10 -3.46434512e-09] [-2.06554192e-09 5.73290302e-10 3.46434512e-09] [-2.27573255e-11 2.24676447e-09 -1.40666214e-10] [ 2.27573255e-11 2.24676447e-09 1.40666214e-10] [ 2.27573255e-11 -2.24676447e-09 1.40666214e-10] [-2.27573255e-11 -2.24676447e-09 -1.40666214e-10] [-1.90177031e-09 4.08432958e-10 -1.28984167e-09] [ 1.90177031e-09 4.08432958e-10 1.28984167e-09] [ 1.90177031e-09 -4.08432958e-10 1.28984167e-09] [-1.90177031e-09 -4.08432958e-10 -1.28984167e-09] [ 6.96419362e-09 8.20720735e-10 -5.23249297e-10] [-6.96419362e-09 8.20720735e-10 5.23249297e-10] [-6.96419362e-09 -8.20720735e-10 5.23249297e-10] [ 6.96419362e-09 -8.20720735e-10 -5.23249297e-10] [-2.47995465e-09 -2.79123713e-09 1.15237809e-09] [ 2.47995465e-09 -2.79123713e-09 -1.15237809e-09] [ 2.47995465e-09 2.79123713e-09 -1.15237809e-09] [-2.47995465e-09 2.79123713e-09 1.15237809e-09] [ 2.20493695e-09 -5.39198706e-10 2.14910937e-09] [-2.20493695e-09 -5.39198706e-10 -2.14910937e-09] [-2.20493695e-09 5.39198706e-10 -2.14910937e-09] [ 2.20493695e-09 5.39198706e-10 2.14910937e-09] [ 1.66772075e-09 3.23199763e-09 -2.81606954e-09] [-1.66772075e-09 3.23199763e-09 2.81606954e-09] [-1.66772075e-09 -3.23199763e-09 2.81606954e-09] [ 1.66772075e-09 -3.23199763e-09 -2.81606954e-09] [ 3.15728446e-09 1.99938427e-09 3.04965818e-09] [-3.15728446e-09 1.99938427e-09 -3.04965818e-09] [-3.15728446e-09 -1.99938427e-09 -3.04965818e-09] [ 3.15728446e-09 -1.99938427e-09 3.04965818e-09]] stress = [-1.00245392e-10 1.02143576e-10 -2.54675273e-11 -1.16963405e-26 3.38462411e-11 -1.68685385e-27] energy per atom = -0.34798065219946733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP36_14_9e, while relaxed is A_mP18_13_a4g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.