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 16:24:58 43.617956 5.4900 BFGS: 1 16:24:58 34.660193 4.6323 BFGS: 2 16:24:58 27.061254 3.9134 BFGS: 3 16:24:59 20.743769 3.3220 BFGS: 4 16:24:59 15.502112 2.8138 BFGS: 5 16:24:59 11.172522 2.3773 BFGS: 6 16:24:59 7.620863 2.0024 BFGS: 7 16:24:59 4.735599 1.6803 BFGS: 8 16:24:59 2.422955 1.4033 BFGS: 9 16:24:59 0.603121 1.1650 BFGS: 10 16:24:59 -0.793061 0.9597 BFGS: 11 16:24:59 -1.827254 0.7826 BFGS: 12 16:24:59 -2.556940 0.6298 BFGS: 13 16:24:59 -3.039258 0.5011 BFGS: 14 16:24:59 -3.336022 0.4941 BFGS: 15 16:24:59 -3.520363 0.5016 BFGS: 16 16:24:59 -3.675694 0.5322 BFGS: 17 16:24:59 -3.855409 0.5395 BFGS: 18 16:24:59 -4.064339 0.5669 BFGS: 19 16:24:59 -4.282634 0.5682 BFGS: 20 16:24:59 -4.502339 0.5401 BFGS: 21 16:24:59 -4.713818 0.4888 BFGS: 22 16:24:59 -4.906748 0.4200 BFGS: 23 16:24:59 -5.071208 0.3400 BFGS: 24 16:25:00 -5.197763 0.3011 BFGS: 25 16:25:00 -5.289317 0.3243 BFGS: 26 16:25:00 -5.363012 0.3737 BFGS: 27 16:25:00 -5.438776 0.3994 BFGS: 28 16:25:00 -5.531285 0.3967 BFGS: 29 16:25:00 -5.649921 0.3675 BFGS: 30 16:25:00 -5.806295 0.3078 BFGS: 31 16:25:00 -5.970286 0.2459 BFGS: 32 16:25:00 -6.115676 0.2109 BFGS: 33 16:25:00 -6.221215 0.1776 BFGS: 34 16:25:00 -6.278272 0.1751 BFGS: 35 16:25:00 -6.292633 0.1957 BFGS: 36 16:25:00 -6.305898 0.2097 BFGS: 37 16:25:00 -6.336305 0.2243 BFGS: 38 16:25:00 -6.382711 0.2184 BFGS: 39 16:25:00 -6.440740 0.2196 BFGS: 40 16:25:00 -6.496740 0.2185 BFGS: 41 16:25:00 -6.546544 0.2113 BFGS: 42 16:25:00 -6.586986 0.1988 BFGS: 43 16:25:00 -6.610868 0.1820 BFGS: 44 16:25:00 -6.618172 0.1774 BFGS: 45 16:25:00 -6.631115 0.1726 BFGS: 46 16:25:00 -6.649575 0.1697 BFGS: 47 16:25:00 -6.680028 0.1675 BFGS: 48 16:25:00 -6.711066 0.1663 BFGS: 49 16:25:00 -6.742889 0.1654 BFGS: 50 16:25:00 -6.774979 0.1646 BFGS: 51 16:25:00 -6.806713 0.1639 BFGS: 52 16:25:00 -6.837481 0.1632 BFGS: 53 16:25:00 -6.866747 0.1625 BFGS: 54 16:25:00 -6.894081 0.1618 BFGS: 55 16:25:00 -6.919181 0.1610 BFGS: 56 16:25:00 -6.941895 0.1602 BFGS: 57 16:25:00 -6.962241 0.1736 BFGS: 58 16:25:00 -6.980437 0.1877 BFGS: 59 16:25:01 -6.996921 0.2001 BFGS: 60 16:25:01 -7.012336 0.2103 BFGS: 61 16:25:01 -7.027459 0.2177 BFGS: 62 16:25:01 -7.043045 0.2218 BFGS: 63 16:25:01 -7.059680 0.2225 BFGS: 64 16:25:01 -7.077716 0.2199 BFGS: 65 16:25:01 -7.097296 0.2141 BFGS: 66 16:25:01 -7.118420 0.2087 BFGS: 67 16:25:01 -7.141000 0.2064 BFGS: 68 16:25:01 -7.164891 0.2016 BFGS: 69 16:25:01 -7.189897 0.1942 BFGS: 70 16:25:01 -7.215769 0.1842 BFGS: 71 16:25:01 -7.242180 0.1715 BFGS: 72 16:25:01 -7.268696 0.1559 BFGS: 73 16:25:01 -7.294725 0.1372 BFGS: 74 16:25:01 -7.319442 0.1215 BFGS: 75 16:25:01 -7.341668 0.1277 BFGS: 76 16:25:01 -7.359655 0.1311 BFGS: 77 16:25:01 -7.369248 0.1276 BFGS: 78 16:25:01 -7.377718 0.1268 BFGS: 79 16:25:01 -7.397758 0.1282 BFGS: 80 16:25:01 -7.424809 0.1136 BFGS: 81 16:25:01 -7.463504 0.0981 BFGS: 82 16:25:01 -7.485030 0.0964 BFGS: 83 16:25:01 -7.502330 0.0952 BFGS: 84 16:25:01 -7.517547 0.0947 BFGS: 85 16:25:01 -7.531505 0.0952 BFGS: 86 16:25:01 -7.544632 0.0966 BFGS: 87 16:25:01 -7.557187 0.0990 BFGS: 88 16:25:01 -7.569346 0.1040 BFGS: 89 16:25:01 -7.581233 0.1112 BFGS: 90 16:25:01 -7.592938 0.1183 BFGS: 91 16:25:01 -7.604526 0.1253 BFGS: 92 16:25:02 -7.616041 0.1322 BFGS: 93 16:25:02 -7.627515 0.1389 BFGS: 94 16:25:02 -7.638962 0.1453 BFGS: 95 16:25:02 -7.650386 0.1514 BFGS: 96 16:25:02 -7.661785 0.1570 BFGS: 97 16:25:02 -7.673143 0.1622 BFGS: 98 16:25:02 -7.684444 0.1669 BFGS: 99 16:25:02 -7.695665 0.1711 BFGS: 100 16:25:02 -7.706781 0.1747 BFGS: 101 16:25:02 -7.717772 0.1801 BFGS: 102 16:25:02 -7.728621 0.1849 BFGS: 103 16:25:02 -7.739324 0.1891 BFGS: 104 16:25:02 -7.749897 0.1926 BFGS: 105 16:25:02 -7.760383 0.1954 BFGS: 106 16:25:02 -7.770865 0.1974 BFGS: 107 16:25:02 -7.781484 0.1985 BFGS: 108 16:25:02 -7.792460 0.1985 BFGS: 109 16:25:02 -7.804130 0.1974 BFGS: 110 16:25:02 -7.816995 0.1947 BFGS: 111 16:25:02 -7.831829 0.1953 BFGS: 112 16:25:02 -7.849887 0.2033 BFGS: 113 16:25:02 -7.872570 0.2100 BFGS: 114 16:25:02 -7.902076 0.2140 BFGS: 115 16:25:02 -7.943119 0.2126 BFGS: 116 16:25:03 -7.995826 0.2005 BFGS: 117 16:25:03 -8.039559 0.1818 BFGS: 118 16:25:03 -8.066843 0.1669 BFGS: 119 16:25:03 -8.088473 0.1536 BFGS: 120 16:25:03 -8.106227 0.1413 BFGS: 121 16:25:03 -8.120651 0.1298 BFGS: 122 16:25:03 -8.132147 0.1221 BFGS: 123 16:25:03 -8.141201 0.1186 BFGS: 124 16:25:03 -8.148539 0.1171 BFGS: 125 16:25:03 -8.155244 0.1174 BFGS: 126 16:25:03 -8.162741 0.1189 BFGS: 127 16:25:03 -8.172426 0.1208 BFGS: 128 16:25:03 -8.185346 0.1224 BFGS: 129 16:25:03 -8.202230 0.1230 BFGS: 130 16:25:03 -8.223541 0.1217 BFGS: 131 16:25:03 -8.249252 0.1167 BFGS: 132 16:25:03 -8.277939 0.1049 BFGS: 133 16:25:03 -8.301944 0.1090 BFGS: 134 16:25:03 -8.309524 0.1116 BFGS: 135 16:25:03 -8.315557 0.1209 BFGS: 136 16:25:03 -8.323045 0.1170 BFGS: 137 16:25:03 -8.331752 0.0998 BFGS: 138 16:25:04 -8.348185 0.0927 BFGS: 139 16:25:04 -8.364557 0.0845 BFGS: 140 16:25:04 -8.375631 0.0782 BFGS: 141 16:25:04 -8.384863 0.0728 BFGS: 142 16:25:04 -8.392573 0.0680 BFGS: 143 16:25:04 -8.399006 0.0668 BFGS: 144 16:25:04 -8.404228 0.0711 BFGS: 145 16:25:04 -8.408435 0.0753 BFGS: 146 16:25:04 -8.411907 0.0794 BFGS: 147 16:25:04 -8.415159 0.0831 BFGS: 148 16:25:04 -8.418900 0.0859 BFGS: 149 16:25:04 -8.423807 0.0876 BFGS: 150 16:25:04 -8.430261 0.0936 BFGS: 151 16:25:04 -8.438382 0.1007 BFGS: 152 16:25:04 -8.448113 0.1074 BFGS: 153 16:25:04 -8.459325 0.1136 BFGS: 154 16:25:04 -8.471850 0.1197 BFGS: 155 16:25:04 -8.485536 0.1256 BFGS: 156 16:25:04 -8.500264 0.1317 BFGS: 157 16:25:04 -8.515969 0.1382 BFGS: 158 16:25:04 -8.530931 0.1447 BFGS: 159 16:25:04 -8.544771 0.1512 BFGS: 160 16:25:04 -8.557604 0.1579 BFGS: 161 16:25:04 -8.569581 0.1652 BFGS: 162 16:25:05 -8.580882 0.1731 BFGS: 163 16:25:05 -8.591706 0.1818 BFGS: 164 16:25:05 -8.602248 0.1914 BFGS: 165 16:25:05 -8.612682 0.2014 BFGS: 166 16:25:05 -8.623146 0.2118 BFGS: 167 16:25:05 -8.633742 0.2220 BFGS: 168 16:25:05 -8.644539 0.2319 BFGS: 169 16:25:05 -8.655586 0.2409 BFGS: 170 16:25:05 -8.666924 0.2490 BFGS: 171 16:25:05 -8.678587 0.2559 BFGS: 172 16:25:05 -8.690604 0.2615 BFGS: 173 16:25:05 -8.703005 0.2656 BFGS: 174 16:25:05 -8.715826 0.2683 BFGS: 175 16:25:05 -8.729109 0.2696 BFGS: 176 16:25:05 -8.742912 0.2695 BFGS: 177 16:25:05 -8.757314 0.2681 BFGS: 178 16:25:05 -8.772424 0.2655 BFGS: 179 16:25:05 -8.788388 0.2619 BFGS: 180 16:25:05 -8.805382 0.2573 BFGS: 181 16:25:05 -8.823579 0.2521 BFGS: 182 16:25:05 -8.843119 0.2462 BFGS: 183 16:25:05 -8.864075 0.2398 BFGS: 184 16:25:05 -8.886462 0.2330 BFGS: 185 16:25:06 -8.908291 0.2364 BFGS: 186 16:25:06 -8.928988 0.2399 BFGS: 187 16:25:06 -8.948981 0.2425 BFGS: 188 16:25:06 -8.968670 0.2442 BFGS: 189 16:25:06 -8.988439 0.2451 BFGS: 190 16:25:06 -9.008679 0.2451 BFGS: 191 16:25:06 -9.029808 0.2443 BFGS: 192 16:25:06 -9.052308 0.2426 BFGS: 193 16:25:06 -9.076762 0.2400 BFGS: 194 16:25:06 -9.103932 0.2384 BFGS: 195 16:25:06 -9.134872 0.2350 BFGS: 196 16:25:06 -9.171135 0.2293 BFGS: 197 16:25:06 -9.215167 0.2265 BFGS: 198 16:25:06 -9.271174 0.2222 BFGS: 199 16:25:06 -9.347615 0.2127 BFGS: 200 16:25:06 -9.447184 0.1952 BFGS: 201 16:25:06 -9.519361 0.1933 BFGS: 202 16:25:06 -9.560951 0.1870 BFGS: 203 16:25:06 -9.588265 0.1723 BFGS: 204 16:25:06 -9.609786 0.1529 BFGS: 205 16:25:06 -9.626750 0.1308 BFGS: 206 16:25:06 -9.639575 0.1108 BFGS: 207 16:25:06 -9.649102 0.1166 BFGS: 208 16:25:06 -9.656874 0.1176 BFGS: 209 16:25:06 -9.665667 0.1110 BFGS: 210 16:25:06 -9.686831 0.0828 BFGS: 211 16:25:06 -9.709534 0.0789 BFGS: 212 16:25:06 -9.722527 0.0752 BFGS: 213 16:25:07 -9.732411 0.0667 BFGS: 214 16:25:07 -9.740462 0.0657 BFGS: 215 16:25:07 -9.746568 0.0680 BFGS: 216 16:25:07 -9.751338 0.0772 BFGS: 217 16:25:07 -9.754915 0.0851 BFGS: 218 16:25:07 -9.758738 0.0892 BFGS: 219 16:25:07 -9.764293 0.0879 BFGS: 220 16:25:07 -9.773996 0.0764 BFGS: 221 16:25:07 -9.788117 0.0724 BFGS: 222 16:25:07 -9.805215 0.0670 BFGS: 223 16:25:07 -9.812601 0.0635 BFGS: 224 16:25:07 -9.817325 0.0643 BFGS: 225 16:25:07 -9.821239 0.0705 BFGS: 226 16:25:07 -9.825270 0.0739 BFGS: 227 16:25:07 -9.833677 0.0794 BFGS: 228 16:25:07 -9.849648 0.0905 BFGS: 229 16:25:07 -9.866251 0.0963 BFGS: 230 16:25:07 -9.881700 0.0981 BFGS: 231 16:25:07 -9.897371 0.0983 BFGS: 232 16:25:07 -9.913199 0.1113 BFGS: 233 16:25:07 -9.929102 0.1326 BFGS: 234 16:25:07 -9.946066 0.1561 BFGS: 235 16:25:07 -9.963501 0.1806 BFGS: 236 16:25:07 -9.980719 0.2048 BFGS: 237 16:25:07 -9.997793 0.2277 BFGS: 238 16:25:07 -10.014706 0.2516 BFGS: 239 16:25:07 -10.031411 0.2810 BFGS: 240 16:25:07 -10.047950 0.3109 BFGS: 241 16:25:07 -10.064573 0.3401 BFGS: 242 16:25:07 -10.081953 0.3658 BFGS: 243 16:25:07 -10.094160 0.3672 BFGS: 244 16:25:07 -10.118095 0.3719 BFGS: 245 16:25:07 -10.148264 0.3729 BFGS: 246 16:25:07 -10.190411 0.3867 BFGS: 247 16:25:07 -10.239733 0.4113 BFGS: 248 16:25:07 -10.292926 0.4275 BFGS: 249 16:25:07 -10.354605 0.4407 BFGS: 250 16:25:07 -10.418062 0.4465 BFGS: 251 16:25:07 -10.488362 0.4518 BFGS: 252 16:25:07 -10.548493 0.4488 BFGS: 253 16:25:07 -10.614616 0.4474 BFGS: 254 16:25:07 -10.642899 0.4406 BFGS: 255 16:25:08 -10.674472 0.4326 BFGS: 256 16:25:08 -10.693064 0.4232 BFGS: 257 16:25:08 -10.715056 0.4096 BFGS: 258 16:25:08 -10.736644 0.3991 BFGS: 259 16:25:08 -10.765744 0.3885 BFGS: 260 16:25:08 -10.800800 0.3798 BFGS: 261 16:25:08 -10.839311 0.3711 BFGS: 262 16:25:08 -10.880806 0.3632 BFGS: 263 16:25:08 -10.922858 0.3603 BFGS: 264 16:25:08 -10.965160 0.3652 BFGS: 265 16:25:08 -11.006012 0.3688 BFGS: 266 16:25:08 -11.045157 0.3718 BFGS: 267 16:25:08 -11.081577 0.3736 BFGS: 268 16:25:08 -11.115159 0.3748 BFGS: 269 16:25:08 -11.145402 0.3751 BFGS: 270 16:25:08 -11.172347 0.3749 BFGS: 271 16:25:08 -11.195856 0.3740 BFGS: 272 16:25:08 -11.216130 0.3726 BFGS: 273 16:25:08 -11.233322 0.3707 BFGS: 274 16:25:08 -11.247844 0.3685 BFGS: 275 16:25:08 -11.260163 0.3659 BFGS: 276 16:25:08 -11.270989 0.3633 BFGS: 277 16:25:08 -11.281100 0.3605 BFGS: 278 16:25:08 -11.291359 0.3578 BFGS: 279 16:25:08 -11.302423 0.3552 BFGS: 280 16:25:08 -11.314756 0.3529 BFGS: 281 16:25:08 -11.328518 0.3507 BFGS: 282 16:25:08 -11.343760 0.3487 BFGS: 283 16:25:08 -11.360368 0.3470 BFGS: 284 16:25:08 -11.378233 0.3454 BFGS: 285 16:25:08 -11.397145 0.3439 BFGS: 286 16:25:08 -11.416942 0.3426 BFGS: 287 16:25:08 -11.437364 0.3413 BFGS: 288 16:25:08 -11.458220 0.3400 BFGS: 289 16:25:08 -11.479212 0.3387 BFGS: 290 16:25:08 -11.500130 0.3374 BFGS: 291 16:25:08 -11.520653 0.3360 BFGS: 292 16:25:08 -11.540569 0.3344 BFGS: 293 16:25:08 -11.559547 0.3326 BFGS: 294 16:25:08 -11.577391 0.3306 BFGS: 295 16:25:09 -11.593778 0.3283 BFGS: 296 16:25:09 -11.608548 0.3257 BFGS: 297 16:25:09 -11.621426 0.3226 BFGS: 298 16:25:09 -11.632398 0.3190 BFGS: 299 16:25:09 -11.641514 0.3143 BFGS: 300 16:25:09 -11.649959 0.3086 BFGS: 301 16:25:09 -11.658050 0.3035 BFGS: 302 16:25:09 -11.677383 0.2956 BFGS: 303 16:25:09 -11.697932 0.2876 BFGS: 304 16:25:09 -11.716210 0.2885 BFGS: 305 16:25:09 -11.733053 0.2796 BFGS: 306 16:25:09 -11.742624 0.2806 BFGS: 307 16:25:09 -11.748899 0.2756 BFGS: 308 16:25:09 -11.754624 0.2714 BFGS: 309 16:25:09 -11.759843 0.2664 BFGS: 310 16:25:09 -11.764816 0.2614 BFGS: 311 16:25:09 -11.769594 0.2556 BFGS: 312 16:25:09 -11.774464 0.2496 BFGS: 313 16:25:09 -11.779810 0.2420 BFGS: 314 16:25:09 -11.785598 0.2362 BFGS: 315 16:25:09 -11.792545 0.2405 BFGS: 316 16:25:09 -11.800893 0.2414 BFGS: 317 16:25:09 -11.807990 0.2413 BFGS: 318 16:25:09 -11.815460 0.2371 BFGS: 319 16:25:09 -11.826236 0.2380 BFGS: 320 16:25:09 -11.840578 0.2403 BFGS: 321 16:25:09 -11.850668 0.2330 BFGS: 322 16:25:09 -11.857730 0.2278 BFGS: 323 16:25:09 -11.862942 0.2221 BFGS: 324 16:25:09 -11.867158 0.2167 BFGS: 325 16:25:09 -11.870312 0.2112 BFGS: 326 16:25:09 -11.872527 0.2059 BFGS: 327 16:25:09 -11.873800 0.2014 BFGS: 328 16:25:09 -11.874873 0.1996 BFGS: 329 16:25:09 -11.878068 0.1963 BFGS: 330 16:25:09 -11.882579 0.1958 BFGS: 331 16:25:09 -11.889303 0.1945 BFGS: 332 16:25:09 -11.896185 0.1943 BFGS: 333 16:25:09 -11.903050 0.1916 BFGS: 334 16:25:09 -11.906514 0.1923 BFGS: 335 16:25:09 -11.908140 0.1891 BFGS: 336 16:25:09 -11.909010 0.1874 BFGS: 337 16:25:09 -11.910232 0.1833 BFGS: 338 16:25:09 -11.912678 0.1774 BFGS: 339 16:25:09 -11.916909 0.1690 BFGS: 340 16:25:09 -11.922313 0.1610 BFGS: 341 16:25:09 -11.928663 0.1529 BFGS: 342 16:25:10 -11.935731 0.1449 BFGS: 343 16:25:10 -11.943325 0.1369 BFGS: 344 16:25:10 -11.951324 0.1289 BFGS: 345 16:25:10 -11.959650 0.1209 BFGS: 346 16:25:10 -11.968125 0.1132 BFGS: 347 16:25:10 -11.976595 0.1115 BFGS: 348 16:25:10 -11.985074 0.1148 BFGS: 349 16:25:10 -11.993579 0.1183 BFGS: 350 16:25:10 -12.002131 0.1216 BFGS: 351 16:25:10 -12.010756 0.1247 BFGS: 352 16:25:10 -12.019477 0.1276 BFGS: 353 16:25:10 -12.028317 0.1307 BFGS: 354 16:25:10 -12.037287 0.1345 BFGS: 355 16:25:10 -12.046382 0.1383 BFGS: 356 16:25:11 -12.055580 0.1424 BFGS: 357 16:25:11 -12.064836 0.1464 BFGS: 358 16:25:11 -12.074074 0.1505 BFGS: 359 16:25:11 -12.083190 0.1543 BFGS: 360 16:25:11 -12.092065 0.1578 BFGS: 361 16:25:11 -12.100607 0.1608 BFGS: 362 16:25:11 -12.108769 0.1632 BFGS: 363 16:25:11 -12.116560 0.1649 BFGS: 364 16:25:11 -12.124017 0.1660 BFGS: 365 16:25:11 -12.131188 0.1665 BFGS: 366 16:25:11 -12.138114 0.1665 BFGS: 367 16:25:11 -12.144827 0.1660 BFGS: 368 16:25:11 -12.151348 0.1652 BFGS: 369 16:25:12 -12.157691 0.1641 BFGS: 370 16:25:12 -12.163868 0.1628 BFGS: 371 16:25:12 -12.169892 0.1613 BFGS: 372 16:25:12 -12.175782 0.1596 BFGS: 373 16:25:12 -12.181557 0.1579 BFGS: 374 16:25:12 -12.187245 0.1560 BFGS: 375 16:25:12 -12.192880 0.1541 BFGS: 376 16:25:12 -12.198499 0.1521 BFGS: 377 16:25:12 -12.204145 0.1501 BFGS: 378 16:25:12 -12.209866 0.1480 BFGS: 379 16:25:12 -12.215713 0.1459 BFGS: 380 16:25:12 -12.221739 0.1446 BFGS: 381 16:25:12 -12.227997 0.1430 BFGS: 382 16:25:12 -12.234541 0.1408 BFGS: 383 16:25:12 -12.241427 0.1380 BFGS: 384 16:25:12 -12.248707 0.1378 BFGS: 385 16:25:12 -12.256433 0.1379 BFGS: 386 16:25:12 -12.264659 0.1379 BFGS: 387 16:25:13 -12.273437 0.1376 BFGS: 388 16:25:13 -12.282821 0.1371 BFGS: 389 16:25:13 -12.292867 0.1362 BFGS: 390 16:25:13 -12.303639 0.1349 BFGS: 391 16:25:13 -12.315204 0.1331 BFGS: 392 16:25:13 -12.327644 0.1305 BFGS: 393 16:25:13 -12.341063 0.1271 BFGS: 394 16:25:13 -12.355607 0.1222 BFGS: 395 16:25:13 -12.371506 0.1149 BFGS: 396 16:25:13 -12.388986 0.1045 BFGS: 397 16:25:13 -12.398310 0.0925 BFGS: 398 16:25:13 -12.403345 0.0852 BFGS: 399 16:25:13 -12.407195 0.0805 BFGS: 400 16:25:13 -12.410544 0.0774 BFGS: 401 16:25:13 -12.413465 0.0753 BFGS: 402 16:25:14 -12.415953 0.0735 BFGS: 403 16:25:14 -12.418058 0.0717 BFGS: 404 16:25:14 -12.419831 0.0703 BFGS: 405 16:25:14 -12.421482 0.0682 BFGS: 406 16:25:14 -12.423315 0.0675 BFGS: 407 16:25:14 -12.426226 0.0640 BFGS: 408 16:25:14 -12.431442 0.0667 BFGS: 409 16:25:14 -12.438536 0.0624 BFGS: 410 16:25:14 -12.445669 0.0699 BFGS: 411 16:25:14 -12.449150 0.0715 BFGS: 412 16:25:14 -12.451816 0.0742 BFGS: 413 16:25:14 -12.453828 0.0761 BFGS: 414 16:25:14 -12.455298 0.0783 BFGS: 415 16:25:15 -12.456304 0.0802 BFGS: 416 16:25:15 -12.457006 0.0817 BFGS: 417 16:25:15 -12.458028 0.0827 BFGS: 418 16:25:15 -12.461081 0.0839 BFGS: 419 16:25:15 -12.464789 0.0833 BFGS: 420 16:25:15 -12.469028 0.0818 BFGS: 421 16:25:15 -12.473529 0.0794 BFGS: 422 16:25:15 -12.477404 0.0767 BFGS: 423 16:25:15 -12.480341 0.0741 BFGS: 424 16:25:15 -12.482603 0.0715 BFGS: 425 16:25:15 -12.484309 0.0688 BFGS: 426 16:25:15 -12.485538 0.0660 BFGS: 427 16:25:16 -12.486379 0.0629 BFGS: 428 16:25:16 -12.486960 0.0600 BFGS: 429 16:25:16 -12.487600 0.0575 BFGS: 430 16:25:16 -12.488909 0.0542 BFGS: 431 16:25:16 -12.490314 0.0533 BFGS: 432 16:25:16 -12.491949 0.0551 BFGS: 433 16:25:16 -12.493829 0.0581 BFGS: 434 16:25:16 -12.496160 0.0610 BFGS: 435 16:25:16 -12.498179 0.0618 BFGS: 436 16:25:16 -12.499244 0.0609 BFGS: 437 16:25:16 -12.499469 0.0594 BFGS: 438 16:25:16 -12.499531 0.0587 BFGS: 439 16:25:16 -12.499604 0.0579 BFGS: 440 16:25:16 -12.499766 0.0566 BFGS: 441 16:25:16 -12.500087 0.0545 BFGS: 442 16:25:16 -12.500695 0.0514 BFGS: 443 16:25:17 -12.501589 0.0473 BFGS: 444 16:25:17 -12.502461 0.0443 BFGS: 445 16:25:17 -12.502933 0.0430 BFGS: 446 16:25:17 -12.503100 0.0434 BFGS: 447 16:25:17 -12.503185 0.0433 BFGS: 448 16:25:17 -12.503286 0.0436 BFGS: 449 16:25:17 -12.503450 0.0431 BFGS: 450 16:25:17 -12.503760 0.0430 BFGS: 451 16:25:17 -12.504357 0.0424 BFGS: 452 16:25:17 -12.505381 0.0427 BFGS: 453 16:25:17 -12.506486 0.0433 BFGS: 454 16:25:17 -12.507465 0.0448 BFGS: 455 16:25:17 -12.507891 0.0456 BFGS: 456 16:25:17 -12.507978 0.0457 BFGS: 457 16:25:17 -12.508030 0.0453 BFGS: 458 16:25:18 -12.508097 0.0449 BFGS: 459 16:25:18 -12.508252 0.0438 BFGS: 460 16:25:18 -12.508588 0.0425 BFGS: 461 16:25:18 -12.509331 0.0402 BFGS: 462 16:25:18 -12.510441 0.0384 BFGS: 463 16:25:18 -12.511591 0.0374 BFGS: 464 16:25:18 -12.512621 0.0374 BFGS: 465 16:25:18 -12.513313 0.0379 BFGS: 466 16:25:18 -12.513561 0.0390 BFGS: 467 16:25:18 -12.513572 0.0392 BFGS: 468 16:25:18 -12.513578 0.0394 BFGS: 469 16:25:18 -12.513580 0.0394 BFGS: 470 16:25:18 -12.513585 0.0395 BFGS: 471 16:25:18 -12.513590 0.0395 BFGS: 472 16:25:18 -12.513609 0.0395 BFGS: 473 16:25:19 -12.513643 0.0394 BFGS: 474 16:25:19 -12.513702 0.0391 BFGS: 475 16:25:19 -12.513759 0.0386 BFGS: 476 16:25:19 -12.513786 0.0384 BFGS: 477 16:25:19 -12.513792 0.0383 BFGS: 478 16:25:19 -12.513793 0.0384 BFGS: 479 16:25:19 -12.513794 0.0384 BFGS: 480 16:25:19 -12.513797 0.0384 BFGS: 481 16:25:19 -12.513805 0.0385 BFGS: 482 16:25:19 -12.513825 0.0385 BFGS: 483 16:25:19 -12.513876 0.0386 BFGS: 484 16:25:19 -12.514006 0.0385 BFGS: 485 16:25:19 -12.514239 0.0382 BFGS: 486 16:25:19 -12.514516 0.0378 BFGS: 487 16:25:20 -12.514830 0.0373 BFGS: 488 16:25:20 -12.515174 0.0367 BFGS: 489 16:25:20 -12.515540 0.0361 BFGS: 490 16:25:20 -12.515913 0.0355 BFGS: 491 16:25:20 -12.516290 0.0348 BFGS: 492 16:25:20 -12.516670 0.0342 BFGS: 493 16:25:20 -12.517051 0.0335 BFGS: 494 16:25:20 -12.517431 0.0329 BFGS: 495 16:25:20 -12.517810 0.0322 BFGS: 496 16:25:20 -12.518186 0.0315 BFGS: 497 16:25:20 -12.518559 0.0309 BFGS: 498 16:25:20 -12.518928 0.0302 BFGS: 499 16:25:20 -12.519292 0.0295 BFGS: 500 16:25:20 -12.519651 0.0288 BFGS: 501 16:25:21 -12.520003 0.0281 BFGS: 502 16:25:21 -12.520349 0.0274 BFGS: 503 16:25:21 -12.520688 0.0267 BFGS: 504 16:25:21 -12.521021 0.0260 BFGS: 505 16:25:21 -12.521345 0.0253 BFGS: 506 16:25:21 -12.521662 0.0246 BFGS: 507 16:25:21 -12.521972 0.0240 BFGS: 508 16:25:21 -12.522273 0.0233 BFGS: 509 16:25:21 -12.522566 0.0226 BFGS: 510 16:25:21 -12.522852 0.0219 BFGS: 511 16:25:21 -12.523128 0.0212 BFGS: 512 16:25:21 -12.523396 0.0205 BFGS: 513 16:25:21 -12.523656 0.0198 BFGS: 514 16:25:22 -12.523907 0.0191 BFGS: 515 16:25:22 -12.524150 0.0184 BFGS: 516 16:25:22 -12.524384 0.0176 BFGS: 517 16:25:22 -12.524609 0.0169 BFGS: 518 16:25:22 -12.524825 0.0162 BFGS: 519 16:25:22 -12.525032 0.0155 BFGS: 520 16:25:22 -12.525231 0.0148 BFGS: 521 16:25:22 -12.525421 0.0141 BFGS: 522 16:25:22 -12.525601 0.0134 BFGS: 523 16:25:22 -12.525773 0.0127 BFGS: 524 16:25:22 -12.525936 0.0120 BFGS: 525 16:25:22 -12.526090 0.0113 BFGS: 526 16:25:22 -12.526234 0.0106 BFGS: 527 16:25:22 -12.526370 0.0099 BFGS: 528 16:25:23 -12.526496 0.0092 BFGS: 529 16:25:23 -12.526614 0.0085 BFGS: 530 16:25:23 -12.526722 0.0078 BFGS: 531 16:25:23 -12.526821 0.0071 BFGS: 532 16:25:23 -12.526911 0.0064 BFGS: 533 16:25:23 -12.526992 0.0057 BFGS: 534 16:25:23 -12.527063 0.0050 BFGS: 535 16:25:23 -12.527125 0.0043 BFGS: 536 16:25:23 -12.527178 0.0036 BFGS: 537 16:25:23 -12.527222 0.0029 BFGS: 538 16:25:23 -12.527256 0.0022 BFGS: 539 16:25:23 -12.527281 0.0015 BFGS: 540 16:25:23 -12.527297 0.0008 BFGS: 541 16:25:23 -12.527303 0.0001 BFGS: 542 16:25:23 -12.527303 0.0000 BFGS: 543 16:25:23 -12.527303 0.0000 BFGS: 544 16:25:23 -12.527303 0.0000 BFGS: 545 16:25:23 -12.527303 0.0000 BFGS: 546 16:25:23 -12.527303 0.0000 BFGS: 547 16:25:23 -12.527303 0.0000 BFGS: 548 16:25:23 -12.527303 0.0000 BFGS: 549 16:25:23 -12.527303 0.0000 BFGS: 550 16:25:23 -12.527303 0.0000 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.