element(s): ['P'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4783467', '2.6477103', '0.7708377'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0. 0.2708377]] spacegroup = 166 cell = [[3.4783, 0, 0], [-1.73915, 3.0122961619834, 0], [0, 0, 9.2097]] ========================================= Step Time Energy fmax BFGS: 0 16:07:10 -3.915920 16.781698 BFGS: 1 16:07:11 -10.027783 29.804531 BFGS: 2 16:07:11 -13.627753 27.103381 BFGS: 3 16:07:11 -17.121888 6.257794 BFGS: 4 16:07:11 -17.227336 1.328619 BFGS: 5 16:07:11 -17.230103 2.298417 BFGS: 6 16:07:11 -17.242658 0.609436 BFGS: 7 16:07:11 -17.268040 1.079470 BFGS: 8 16:07:11 -17.291928 1.541678 BFGS: 9 16:07:11 -17.305722 1.981995 BFGS: 10 16:07:11 -17.314337 2.126889 BFGS: 11 16:07:11 -17.328433 1.862648 BFGS: 12 16:07:11 -17.343674 2.262060 BFGS: 13 16:07:11 -17.339660 1.354856 BFGS: 14 16:07:11 -17.342005 1.083774 BFGS: 15 16:07:12 -17.333511 2.259444 BFGS: 16 16:07:12 -17.342236 2.266423 BFGS: 17 16:07:12 -17.202971 6.981867 BFGS: 18 16:07:12 -17.334666 1.787206 BFGS: 19 16:07:12 -17.335434 2.262897 BFGS: 20 16:07:12 -17.343990 0.802766 BFGS: 21 16:07:12 -17.342571 2.267729 BFGS: 22 16:07:12 -17.344718 0.426479 BFGS: 23 16:07:12 -17.344499 2.271399 BFGS: 24 16:07:12 -17.344953 2.272328 BFGS: 25 16:07:12 -17.082171 8.859633 BFGS: 26 16:07:12 -17.290834 4.756074 BFGS: 27 16:07:12 -17.339656 1.995058 BFGS: 28 16:07:12 -17.338743 2.258588 BFGS: 29 16:07:12 -17.344205 1.479499 BFGS: 30 16:07:12 -17.345789 1.229523 BFGS: 31 16:07:12 -17.341709 2.264829 BFGS: 32 16:07:12 -17.347497 0.976057 BFGS: 33 16:07:12 -17.348370 0.832760 BFGS: 34 16:07:12 -17.342922 2.270562 BFGS: 35 16:07:12 -17.349054 2.275240 BFGS: 36 16:07:12 -17.063421 10.390622 BFGS: 37 16:07:12 -17.344637 1.862418 BFGS: 38 16:07:12 -17.352212 2.273888 BFGS: 39 16:07:12 -17.356151 1.054044 BFGS: 40 16:07:12 -17.359849 0.797825 BFGS: 41 16:07:13 -17.363269 2.254732 BFGS: 42 16:07:13 -17.369888 2.238615 BFGS: 43 16:07:13 -17.392460 2.205430 BFGS: 44 16:07:13 -17.415310 2.137245 BFGS: 45 16:07:13 -17.438438 1.989831 BFGS: 46 16:07:13 -17.460633 0.291850 BFGS: 47 16:07:13 -17.473748 1.481372 BFGS: 48 16:07:13 -17.483668 1.199302 BFGS: 49 16:07:14 -17.490164 0.920169 BFGS: 50 16:07:14 -17.493974 0.645025 BFGS: 51 16:07:14 -17.495396 0.394974 BFGS: 52 16:07:14 -17.495568 0.351284 BFGS: 53 16:07:14 -17.496095 0.268016 BFGS: 54 16:07:14 -17.497349 0.162168 BFGS: 55 16:07:14 -17.502260 0.123305 BFGS: 56 16:07:14 -17.483339 1.595687 BFGS: 57 16:07:14 -17.502974 0.120806 BFGS: 58 16:07:14 -17.503601 0.119966 BFGS: 59 16:07:14 -17.464483 1.850553 BFGS: 60 16:07:14 -17.504839 0.109323 BFGS: 61 16:07:14 -17.505963 0.101631 BFGS: 62 16:07:14 -17.467575 1.741164 BFGS: 63 16:07:14 -17.502165 1.145933 BFGS: 64 16:07:14 -17.500611 0.102866 BFGS: 65 16:07:14 -17.501729 0.088929 BFGS: 66 16:07:14 -17.500151 1.122289 BFGS: 67 16:07:14 -17.502939 0.117260 BFGS: 68 16:07:14 -17.503830 0.162773 BFGS: 69 16:07:14 -17.491730 1.247699 BFGS: 70 16:07:14 -17.504766 0.215671 BFGS: 71 16:07:15 -17.505494 0.254855 BFGS: 72 16:07:15 -17.482185 1.404291 BFGS: 73 16:07:15 -17.506292 0.295480 BFGS: 74 16:07:15 -17.504068 0.990202 BFGS: 75 16:07:15 -17.506422 0.295095 BFGS: 76 16:07:15 -17.506111 0.856627 BFGS: 77 16:07:15 -17.506408 0.738438 BFGS: 78 16:07:15 -17.505951 0.242252 BFGS: 79 16:07:15 -17.506072 0.251910 BFGS: 80 16:07:15 -17.486031 1.298206 BFGS: 81 16:07:15 -17.505296 0.940632 BFGS: 82 16:07:15 -17.501453 0.120278 BFGS: 83 16:07:15 -17.502950 0.087674 BFGS: 84 16:07:15 -17.501938 1.004737 BFGS: 85 16:07:15 -17.504058 0.152713 BFGS: 86 16:07:15 -17.504752 0.204865 BFGS: 87 16:07:15 -17.492295 1.171001 BFGS: 88 16:07:15 -17.505503 0.263395 BFGS: 89 16:07:15 -17.506026 0.304631 BFGS: 90 16:07:15 -17.482185 1.352481 BFGS: 91 16:07:16 -17.504988 0.926854 BFGS: 92 16:07:16 -17.501425 0.103465 BFGS: 93 16:07:16 -17.502810 0.097730 BFGS: 94 16:07:16 -17.500279 1.040490 BFGS: 95 16:07:16 -17.503887 0.169368 BFGS: 96 16:07:16 -17.504600 0.220171 BFGS: 97 16:07:16 -17.491306 1.192998 BFGS: 98 16:07:16 -17.505327 0.274439 BFGS: 99 16:07:16 -17.505854 0.314532 BFGS: 100 16:07:16 -17.482552 1.347279 BFGS: 101 16:07:16 -17.505531 0.876728 BFGS: 102 16:07:16 -17.501409 0.093176 BFGS: 103 16:07:17 -17.502683 0.111067 BFGS: 104 16:07:17 -17.500905 1.025997 BFGS: 105 16:07:17 -17.503674 0.174378 BFGS: 106 16:07:17 -17.504368 0.221188 BFGS: 107 16:07:17 -17.492239 1.182075 BFGS: 108 16:07:17 -17.505085 0.271250 BFGS: 109 16:07:17 -17.505624 0.309640 BFGS: 110 16:07:17 -17.483727 1.330885 BFGS: 111 16:07:17 -17.506225 0.348536 BFGS: 112 16:07:17 -17.503974 0.957956 BFGS: 113 16:07:17 -17.506063 0.797918 BFGS: 114 16:07:17 -17.503613 0.157952 BFGS: 115 16:07:18 -17.504249 0.199158 BFGS: 116 16:07:18 -17.493622 1.166471 BFGS: 117 16:07:18 -17.505007 0.250640 BFGS: 118 16:07:18 -17.505575 0.290136 BFGS: 119 16:07:18 -17.485024 1.311745 BFGS: 120 16:07:18 -17.506200 0.331411 BFGS: 121 16:07:18 -17.504395 0.948119 BFGS: 122 16:07:18 -17.506300 0.332291 BFGS: 123 16:07:18 -17.506146 0.798561 BFGS: 124 16:07:18 -17.506336 0.326957 BFGS: 125 16:07:18 -17.506354 0.624990 BFGS: 126 16:07:18 -17.506406 0.305075 BFGS: 127 16:07:18 -17.506477 0.237882 BFGS: 128 16:07:18 -17.506481 0.247638 BFGS: 129 16:07:19 -17.506483 0.251911 BFGS: 130 16:07:19 -17.506486 0.638016 BFGS: 131 16:07:19 -17.506487 0.249411 BFGS: 132 16:07:19 -17.506489 0.248032 BFGS: 133 16:07:19 -17.506423 0.801110 BFGS: 134 16:07:19 -17.506496 0.580021 BFGS: 135 16:07:19 -17.506440 0.256233 BFGS: 136 16:07:19 -17.506466 0.245460 BFGS: 137 16:07:20 -17.506420 0.805432 BFGS: 138 16:07:20 -17.506480 0.238521 BFGS: 139 16:07:20 -17.506488 0.235992 BFGS: 140 16:07:20 -17.505904 0.935557 BFGS: 141 16:07:20 -17.506429 0.801605 BFGS: 142 16:07:20 -17.505554 0.337986 BFGS: 143 16:07:20 -17.506114 0.277586 BFGS: 144 16:07:20 -17.506167 0.897535 BFGS: 145 16:07:20 -17.506295 0.245104 BFGS: 146 16:07:20 -17.506362 0.232401 BFGS: 147 16:07:20 -17.505736 0.956635 BFGS: 148 16:07:20 -17.506417 0.225549 BFGS: 149 16:07:20 -17.506455 0.222114 BFGS: 150 16:07:20 -17.501043 1.145784 BFGS: 151 16:07:20 -17.505946 0.929621 BFGS: 152 16:07:20 -17.501293 0.419576 BFGS: 153 16:07:21 -17.504030 0.319817 BFGS: 154 16:07:21 -17.502999 1.102329 BFGS: 155 16:07:21 -17.505171 0.254946 BFGS: 156 16:07:21 -17.505633 0.225379 BFGS: 157 16:07:21 -17.502292 1.119891 BFGS: 158 16:07:21 -17.505910 0.210637 BFGS: 159 16:07:21 -17.506101 0.202402 BFGS: 160 16:07:21 -17.489586 1.356219 BFGS: 161 16:07:21 -17.506154 0.896098 BFGS: 162 16:07:21 -17.500064 0.368035 BFGS: 163 16:07:21 -17.502609 0.297191 BFGS: 164 16:07:21 -17.498960 1.204403 BFGS: 165 16:07:21 -17.503994 0.245186 BFGS: 166 16:07:21 -17.504733 0.216790 BFGS: 167 16:07:21 -17.492403 1.321153 BFGS: 168 16:07:21 -17.505310 0.197339 BFGS: 169 16:07:21 -17.505727 0.185461 BFGS: 170 16:07:21 -17.481763 1.473397 BFGS: 171 16:07:21 -17.506248 0.179740 BFGS: 172 16:07:21 -17.504726 1.023493 BFGS: 173 16:07:21 -17.506354 0.186952 BFGS: 174 16:07:21 -17.506243 0.864385 BFGS: 175 16:07:21 -17.506409 0.197828 BFGS: 176 16:07:21 -17.506437 0.664659 BFGS: 177 16:07:21 -17.506472 0.258733 BFGS: 178 16:07:21 -17.506487 0.239215 BFGS: 179 16:07:21 -17.506490 0.234844 BFGS: 180 16:07:21 -17.506460 0.771191 BFGS: 181 16:07:21 -17.506494 0.234269 BFGS: 182 16:07:21 -17.506496 0.579079 BFGS: 183 16:07:22 -17.506495 0.235879 BFGS: 184 16:07:22 -17.506496 0.236468 BFGS: 185 16:07:22 -17.506435 0.781278 BFGS: 186 16:07:22 -17.506487 0.704344 BFGS: 187 16:07:22 -17.506332 0.175920 BFGS: 188 16:07:22 -17.506443 0.214907 BFGS: 189 16:07:22 -17.506455 0.746927 BFGS: 190 16:07:22 -17.506471 0.233695 BFGS: 191 16:07:22 -17.506481 0.240828 BFGS: 192 16:07:22 -17.506372 0.803376 BFGS: 193 16:07:22 -17.506491 0.245977 BFGS: 194 16:07:22 -17.506490 0.667619 BFGS: 195 16:07:22 -17.506493 0.244943 BFGS: 196 16:07:22 -17.506494 0.244306 BFGS: 197 16:07:22 -17.506074 0.921694 BFGS: 198 16:07:22 -17.506427 0.803195 BFGS: 199 16:07:22 -17.505523 0.388762 BFGS: 200 16:07:22 -17.506184 0.299677 BFGS: 201 16:07:22 -17.506256 0.885148 BFGS: 202 16:07:22 -17.506357 0.255886 BFGS: 203 16:07:22 -17.506410 0.238332 BFGS: 204 16:07:22 -17.506074 0.928792 BFGS: 205 16:07:22 -17.506446 0.228084 BFGS: 206 16:07:22 -17.506470 0.222607 BFGS: 207 16:07:22 -17.504029 1.094917 BFGS: 208 16:07:22 -17.506231 0.889463 BFGS: 209 16:07:22 -17.502828 0.510534 BFGS: 210 16:07:22 -17.505036 0.361534 BFGS: 211 16:07:22 -17.505012 1.047833 BFGS: 212 16:07:22 -17.505774 0.277737 BFGS: 213 16:07:22 -17.506037 0.238949 BFGS: 214 16:07:22 -17.504662 1.071466 BFGS: 215 16:07:22 -17.506187 0.216950 BFGS: 216 16:07:22 -17.506286 0.204059 BFGS: 217 16:07:23 -17.499210 1.268562 BFGS: 218 16:07:23 -17.506281 0.880673 BFGS: 219 16:07:23 -17.501556 0.494168 BFGS: 220 16:07:23 -17.503922 0.365655 BFGS: 221 16:07:23 -17.501663 1.204448 BFGS: 222 16:07:23 -17.505031 0.277785 BFGS: 223 16:07:23 -17.505532 0.230145 BFGS: 224 16:07:23 -17.500480 1.241933 BFGS: 225 16:07:23 -17.505853 0.200355 BFGS: 226 16:07:23 -17.506077 0.181428 BFGS: 227 16:07:23 -17.486666 1.533671 BFGS: 228 16:07:23 -17.505961 0.951598 BFGS: 229 16:07:23 -17.498255 0.539088 BFGS: 230 16:07:23 -17.501683 0.398633 BFGS: 231 16:07:23 -17.494878 1.382460 BFGS: 232 16:07:23 -17.503542 0.294159 BFGS: 233 16:07:23 -17.504478 0.232253 BFGS: 234 16:07:23 -17.493029 1.424584 BFGS: 235 16:07:23 -17.505081 0.191050 BFGS: 236 16:07:23 -17.505506 0.163383 BFGS: 237 16:07:23 -17.469315 1.799165 BFGS: 238 16:07:23 -17.506118 0.135760 BFGS: 239 16:07:23 -17.504468 1.078751 BFGS: 240 16:07:23 -17.506237 0.141815 BFGS: 241 16:07:23 -17.506331 0.146967 BFGS: 242 16:07:23 -17.480361 1.458829 BFGS: 243 16:07:23 -17.502442 1.108920 BFGS: 244 16:07:23 -17.500680 0.184330 BFGS: 245 16:07:23 -17.502631 0.120691 BFGS: 246 16:07:23 -17.498601 1.128354 BFGS: 247 16:07:23 -17.504291 0.108555 BFGS: 248 16:07:23 -17.505209 0.175501 BFGS: 249 16:07:23 -17.490876 1.210827 BFGS: 250 16:07:23 -17.506067 0.248463 BFGS: 251 16:07:23 -17.505812 0.898918 BFGS: 252 16:07:23 -17.506180 0.256048 BFGS: 253 16:07:23 -17.506269 0.261280 BFGS: 254 16:07:23 -17.484521 1.348015 BFGS: 255 16:07:23 -17.504510 0.987108 BFGS: 256 16:07:23 -17.501914 0.093760 BFGS: 257 16:07:23 -17.502991 0.103090 BFGS: 258 16:07:24 -17.501370 1.044289 BFGS: 259 16:07:24 -17.503914 0.160483 BFGS: 260 16:07:24 -17.504588 0.202659 BFGS: 261 16:07:24 -17.493545 1.178991 BFGS: 262 16:07:24 -17.505309 0.248638 BFGS: 263 16:07:24 -17.505872 0.283759 BFGS: 264 16:07:24 -17.485210 1.320240 BFGS: 265 16:07:24 -17.505901 0.865711 BFGS: 266 16:07:24 -17.501530 0.089476 BFGS: 267 16:07:24 -17.502680 0.108958 BFGS: 268 16:07:24 -17.501364 1.035915 BFGS: 269 16:07:24 -17.503620 0.164797 BFGS: 270 16:07:24 -17.504316 0.207431 BFGS: 271 16:07:24 -17.493835 1.170848 BFGS: 272 16:07:24 -17.505038 0.252765 BFGS: 273 16:07:24 -17.505605 0.288388 BFGS: 274 16:07:24 -17.486176 1.299248 BFGS: 275 16:07:24 -17.506234 0.324632 BFGS: 276 16:07:24 -17.504451 0.950923 BFGS: 277 16:07:24 -17.506340 0.325382 BFGS: 278 16:07:24 -17.506147 0.810672 BFGS: 279 16:07:24 -17.506376 0.320270 BFGS: 280 16:07:24 -17.506357 0.710981 BFGS: 281 16:07:24 -17.506410 0.672541 BFGS: 282 16:07:24 -17.506253 0.164947 BFGS: 283 16:07:24 -17.506448 0.237560 BFGS: 284 16:07:24 -17.506464 0.259129 BFGS: 285 16:07:24 -17.506469 0.262875 BFGS: 286 16:07:24 -17.506226 0.843500 BFGS: 287 16:07:24 -17.506486 0.258705 BFGS: 288 16:07:24 -17.506466 0.737360 BFGS: 289 16:07:24 -17.506494 0.480819 BFGS: 290 16:07:25 -17.506479 0.234150 BFGS: 291 16:07:25 -17.506485 0.239919 BFGS: 292 16:07:25 -17.506412 0.790559 BFGS: 293 16:07:25 -17.506493 0.243804 BFGS: 294 16:07:25 -17.506491 0.667379 BFGS: 295 16:07:25 -17.506494 0.242576 BFGS: 296 16:07:25 -17.506495 0.241967 BFGS: 297 16:07:25 -17.506210 0.892851 BFGS: 298 16:07:25 -17.506449 0.784080 BFGS: 299 16:07:25 -17.505839 0.353557 BFGS: 300 16:07:25 -17.506281 0.282166 BFGS: 301 16:07:25 -17.506347 0.851538 BFGS: 302 16:07:25 -17.506396 0.248328 BFGS: 303 16:07:25 -17.506432 0.235793 BFGS: 304 16:07:25 -17.506164 0.904509 BFGS: 305 16:07:25 -17.506459 0.228910 BFGS: 306 16:07:25 -17.506478 0.225438 BFGS: 307 16:07:25 -17.504039 1.069615 BFGS: 308 16:07:25 -17.506209 0.890076 BFGS: 309 16:07:25 -17.502924 0.461981 BFGS: 310 16:07:25 -17.505058 0.335717 BFGS: 311 16:07:25 -17.505045 1.027786 BFGS: 312 16:07:25 -17.505779 0.264779 BFGS: 313 16:07:25 -17.506036 0.233609 BFGS: 314 16:07:25 -17.504627 1.049633 BFGS: 315 16:07:25 -17.506187 0.217049 BFGS: 316 16:07:25 -17.506288 0.207675 BFGS: 317 16:07:25 -17.498452 1.237047 BFGS: 318 16:07:25 -17.506215 0.891501 BFGS: 319 16:07:25 -17.501122 0.452061 BFGS: 320 16:07:25 -17.503669 0.340572 BFGS: 321 16:07:25 -17.501229 1.183084 BFGS: 322 16:07:25 -17.504877 0.263894 BFGS: 323 16:07:25 -17.505423 0.224285 BFGS: 324 16:07:25 -17.499980 1.212361 BFGS: 325 16:07:25 -17.505772 0.201127 BFGS: 326 16:07:25 -17.506016 0.186848 BFGS: 327 16:07:25 -17.484011 1.492009 BFGS: 328 16:07:25 -17.506018 0.929549 BFGS: 329 16:07:25 -17.498522 0.457876 BFGS: 330 16:07:25 -17.501669 0.348327 BFGS: 331 16:07:25 -17.493060 1.366051 BFGS: 332 16:07:25 -17.503467 0.265047 BFGS: 333 16:07:26 -17.504410 0.217227 BFGS: 334 16:07:26 -17.490224 1.409550 BFGS: 335 16:07:26 -17.505047 0.186869 BFGS: 336 16:07:26 -17.505507 0.166886 BFGS: 337 16:07:26 -17.474792 1.620330 BFGS: 338 16:07:26 -17.506089 0.152296 BFGS: 339 16:07:26 -17.504794 1.038864 BFGS: 340 16:07:26 -17.506207 0.159678 BFGS: 341 16:07:26 -17.506299 0.165174 BFGS: 342 16:07:26 -17.478868 1.465888 BFGS: 343 16:07:26 -17.502335 1.092896 BFGS: 344 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9782 16:10:12 -17.503143 0.182819 BFGS: 9783 16:10:12 -17.503838 0.192954 BFGS: 9784 16:10:12 -17.491306 1.323324 BFGS: 9785 16:10:12 -17.504629 0.204861 BFGS: 9786 16:10:12 -17.505354 0.215964 BFGS: 9787 16:10:12 -17.482204 1.470437 BFGS: 9788 16:10:12 -17.506191 0.229206 BFGS: 9789 16:10:12 -17.504721 1.010156 BFGS: 9790 16:10:12 -17.506336 0.231533 BFGS: 9791 16:10:12 -17.506455 0.233439 BFGS: 9792 16:10:12 -17.475550 1.569799 BFGS: 9793 16:10:12 -17.503173 1.069352 BFGS: 9794 16:10:12 -17.501781 0.160505 BFGS: 9795 16:10:12 -17.502543 0.171789 BFGS: 9796 16:10:12 -17.498878 1.178843 BFGS: 9797 16:10:12 -17.503307 0.183419 BFGS: 9798 16:10:12 -17.504004 0.194263 BFGS: 9799 16:10:12 -17.490307 1.339403 BFGS: 9800 16:10:12 -17.504801 0.207016 BFGS: 9801 16:10:12 -17.505531 0.218867 BFGS: 9802 16:10:12 -17.481133 1.485940 BFGS: 9803 16:10:12 -17.506376 0.232971 BFGS: 9804 16:10:12 -17.503929 1.042688 BFGS: 9805 16:10:12 -17.506420 0.809230 BFGS: 9806 16:10:12 -17.504392 0.199736 BFGS: 9807 16:10:12 -17.504829 0.206967 BFGS: 9808 16:10:12 -17.485344 1.420048 BFGS: 9809 16:10:12 -17.505653 0.220897 BFGS: 9810 16:10:12 -17.506407 0.233795 BFGS: 9811 16:10:12 -17.475811 1.565203 BFGS: 9812 16:10:12 -17.503367 1.062096 BFGS: 9813 16:10:12 -17.501737 0.155510 BFGS: 9814 16:10:12 -17.502500 0.167796 BFGS: 9815 16:10:12 -17.499074 1.173379 BFGS: 9816 16:10:12 -17.503263 0.180424 BFGS: 9817 16:10:12 -17.503961 0.192150 BFGS: 9818 16:10:12 -17.490508 1.334625 BFGS: 9819 16:10:12 -17.504759 0.205895 BFGS: 9820 16:10:12 -17.505490 0.218625 BFGS: 9821 16:10:12 -17.481339 1.481677 BFGS: 9822 16:10:12 -17.506337 0.233712 BFGS: 9823 16:10:12 -17.504084 1.035793 BFGS: 9824 16:10:12 -17.506482 0.236292 BFGS: 9825 16:10:12 -17.506132 0.896972 BFGS: 9826 16:10:12 -17.506462 0.766386 BFGS: 9827 16:10:12 -17.505963 0.226738 BFGS: 9828 16:10:12 -17.506090 0.229038 BFGS: 9829 16:10:12 -17.477716 1.536051 BFGS: 9830 16:10:12 -17.504721 1.008464 BFGS: 9831 16:10:12 -17.501480 0.147020 BFGS: 9832 16:10:13 -17.502254 0.160369 BFGS: 9833 16:10:13 -17.500438 1.141296 BFGS: 9834 16:10:13 -17.503016 0.173838 BFGS: 9835 16:10:13 -17.503711 0.186297 BFGS: 9836 16:10:13 -17.491952 1.308410 BFGS: 9837 16:10:13 -17.504505 0.200815 BFGS: 9838 16:10:13 -17.505231 0.214223 BFGS: 9839 16:10:13 -17.482879 1.456693 BFGS: 9840 16:10:13 -17.506072 0.230048 BFGS: 9841 16:10:13 -17.505192 0.982756 BFGS: 9842 16:10:13 -17.506220 0.232813 BFGS: 9843 16:10:13 -17.506340 0.235063 BFGS: 9844 16:10:13 -17.476230 1.557491 BFGS: 9845 16:10:13 -17.503644 1.051007 BFGS: 9846 16:10:13 -17.501679 0.149432 BFGS: 9847 16:10:13 -17.502444 0.163125 BFGS: 9848 16:10:13 -17.499350 1.165243 BFGS: 9849 16:10:13 -17.503209 0.177128 BFGS: 9850 16:10:13 -17.503908 0.190060 BFGS: 9851 16:10:13 -17.490795 1.327462 BFGS: 9852 16:10:13 -17.504707 0.205153 BFGS: 9853 16:10:13 -17.505439 0.219069 BFGS: 9854 16:10:13 -17.481642 1.475067 BFGS: 9855 16:10:13 -17.506288 0.235470 BFGS: 9856 16:10:13 -17.504282 1.026131 BFGS: 9857 16:10:13 -17.506433 0.238245 BFGS: 9858 16:10:13 -17.506304 0.857289 BFGS: 9859 16:10:13 -17.506459 0.238677 BFGS: 9860 16:10:13 -17.506480 0.239014 BFGS: 9861 16:10:13 -17.475641 1.566217 BFGS: 9862 16:10:13 -17.503077 1.069798 BFGS: 9863 16:10:13 -17.501822 0.163593 BFGS: 9864 16:10:13 -17.502585 0.175315 BFGS: 9865 16:10:13 -17.498796 1.178178 BFGS: 9866 16:10:13 -17.503349 0.187326 BFGS: 9867 16:10:13 -17.504045 0.198492 BFGS: 9868 16:10:13 -17.490254 1.337999 BFGS: 9869 16:10:13 -17.504842 0.211556 BFGS: 9870 16:10:13 -17.505571 0.223669 BFGS: 9871 16:10:13 -17.481118 1.484018 BFGS: 9872 16:10:13 -17.506414 0.238014 BFGS: 9873 16:10:13 -17.503779 1.045951 BFGS: 9874 16:10:13 -17.506287 0.862355 BFGS: 9875 16:10:13 -17.503686 0.191387 BFGS: 9876 16:10:13 -17.504223 0.200351 BFGS: 9877 16:10:13 -17.489172 1.355712 BFGS: 9878 16:10:13 -17.505026 0.213995 BFGS: 9879 16:10:13 -17.505760 0.226624 BFGS: 9880 16:10:13 -17.479956 1.501285 BFGS: 9881 16:10:13 -17.506090 0.901984 BFGS: 9882 16:10:13 -17.501245 0.150388 BFGS: 9883 16:10:13 -17.502069 0.163662 BFGS: 9884 16:10:13 -17.501689 1.109205 BFGS: 9885 16:10:13 -17.502828 0.176191 BFGS: 9886 16:10:13 -17.503520 0.187801 BFGS: 9887 16:10:13 -17.493321 1.283715 BFGS: 9888 16:10:13 -17.504304 0.201236 BFGS: 9889 16:10:13 -17.505020 0.213672 BFGS: 9890 16:10:14 -17.484397 1.432358 BFGS: 9891 16:10:14 -17.505848 0.228333 BFGS: 9892 16:10:14 -17.506113 0.898081 BFGS: 9893 16:10:14 -17.506002 0.231034 BFGS: 9894 16:10:14 -17.506126 0.233203 BFGS: 9895 16:10:14 -17.477774 1.533716 BFGS: 9896 16:10:14 -17.504595 1.012662 BFGS: 9897 16:10:14 -17.501539 0.154691 BFGS: 9898 16:10:14 -17.502312 0.167355 BFGS: 9899 16:10:14 -17.500336 1.142554 BFGS: 9900 16:10:14 -17.503072 0.180103 BFGS: 9901 16:10:14 -17.503765 0.191913 BFGS: 9902 16:10:14 -17.491894 1.308559 BFGS: 9903 16:10:14 -17.504555 0.205651 BFGS: 9904 16:10:14 -17.505278 0.218357 BFGS: 9905 16:10:14 -17.482874 1.455774 BFGS: 9906 16:10:14 -17.506113 0.233348 BFGS: 9907 16:10:14 -17.505048 0.989773 BFGS: 9908 16:10:14 -17.506259 0.235934 BFGS: 9909 16:10:14 -17.506378 0.238043 BFGS: 9910 16:10:14 -17.476270 1.555696 BFGS: 9911 16:10:14 -17.503512 1.054565 BFGS: 9912 16:10:14 -17.501742 0.157546 BFGS: 9913 16:10:14 -17.502506 0.170289 BFGS: 9914 16:10:14 -17.499241 1.167101 BFGS: 9915 16:10:14 -17.503268 0.183296 BFGS: 9916 16:10:14 -17.503964 0.195336 BFGS: 9917 16:10:14 -17.490732 1.328196 BFGS: 9918 16:10:14 -17.504759 0.209383 BFGS: 9919 16:10:14 -17.505486 0.222362 BFGS: 9920 16:10:14 -17.481632 1.474571 BFGS: 9921 16:10:14 -17.506329 0.237679 BFGS: 9922 16:10:14 -17.504139 1.031229 BFGS: 9923 16:10:14 -17.506473 0.240258 BFGS: 9924 16:10:14 -17.506167 0.888260 BFGS: 9925 16:10:14 -17.506489 0.683415 BFGS: 9926 16:10:14 -17.506189 0.234752 BFGS: 9927 16:10:14 -17.506268 0.236196 BFGS: 9928 16:10:14 -17.476940 1.545232 BFGS: 9929 16:10:14 -17.503986 1.037228 BFGS: 9930 16:10:14 -17.501653 0.153494 BFGS: 9931 16:10:14 -17.502420 0.166767 BFGS: 9932 16:10:14 -17.499722 1.155823 BFGS: 9933 16:10:14 -17.503181 0.180245 BFGS: 9934 16:10:14 -17.503876 0.192698 BFGS: 9935 16:10:14 -17.491243 1.318716 BFGS: 9936 16:10:14 -17.504670 0.207198 BFGS: 9937 16:10:14 -17.505395 0.220574 BFGS: 9938 16:10:14 -17.482179 1.465460 BFGS: 9939 16:10:14 -17.506236 0.236334 BFGS: 9940 16:10:14 -17.504532 1.014436 BFGS: 9941 16:10:14 -17.506380 0.239005 BFGS: 9942 16:10:14 -17.506486 0.702015 BFGS: 9943 16:10:14 -17.506410 0.239485 BFGS: 9944 16:10:14 -17.506433 0.239844 BFGS: 9945 16:10:14 -17.476131 1.557662 BFGS: 9946 16:10:14 -17.503309 1.061369 BFGS: 9947 16:10:14 -17.501806 0.167839 BFGS: 9948 16:10:15 -17.502571 0.179014 BFGS: 9949 16:10:15 -17.499046 1.172025 BFGS: 9950 16:10:15 -17.503334 0.190416 BFGS: 9951 16:10:15 -17.504029 0.201032 BFGS: 9952 16:10:15 -17.490552 1.332227 BFGS: 9953 16:10:15 -17.504822 0.213441 BFGS: 9954 16:10:15 -17.505545 0.224963 BFGS: 9955 16:10:15 -17.481477 1.477535 BFGS: 9956 16:10:15 -17.506382 0.238621 BFGS: 9957 16:10:15 -17.503941 1.039238 BFGS: 9958 16:10:15 -17.506403 0.816294 BFGS: 9959 16:10:15 -17.504293 0.204116 BFGS: 9960 16:10:15 -17.504746 0.211397 BFGS: 9961 16:10:15 -17.486264 1.402504 BFGS: 9962 16:10:15 -17.505559 0.224752 BFGS: 9963 16:10:15 -17.506302 0.237117 BFGS: 9964 16:10:15 -17.476887 1.546105 BFGS: 9965 16:10:15 -17.503868 1.041819 BFGS: 9966 16:10:15 -17.501700 0.162059 BFGS: 9967 16:10:15 -17.502466 0.173910 BFGS: 9968 16:10:15 -17.499616 1.158955 BFGS: 9969 16:10:15 -17.503227 0.185949 BFGS: 9970 16:10:15 -17.503920 0.197125 BFGS: 9971 16:10:15 -17.491158 1.321188 BFGS: 9972 16:10:15 -17.504710 0.210164 BFGS: 9973 16:10:15 -17.505432 0.222244 BFGS: 9974 16:10:15 -17.482121 1.467021 BFGS: 9975 16:10:15 -17.506268 0.236532 BFGS: 9976 16:10:15 -17.504424 1.019626 BFGS: 9977 16:10:15 -17.506411 0.238963 BFGS: 9978 16:10:15 -17.506392 0.822621 BFGS: 9979 16:10:15 -17.506437 0.239353 BFGS: 9980 16:10:15 -17.506458 0.239656 BFGS: 9981 16:10:15 -17.476107 1.557921 BFGS: 9982 16:10:15 -17.503228 1.064448 BFGS: 9983 16:10:15 -17.501838 0.173767 BFGS: 9984 16:10:15 -17.502606 0.183852 BFGS: 9985 16:10:15 -17.498965 1.174513 BFGS: 9986 16:10:15 -17.503371 0.194147 BFGS: 9987 16:10:15 -17.504065 0.203779 BFGS: 9988 16:10:15 -17.490479 1.334253 BFGS: 9989 16:10:15 -17.504856 0.215071 BFGS: 9990 16:10:15 -17.505577 0.225598 BFGS: 9991 16:10:15 -17.481422 1.478743 BFGS: 9992 16:10:15 -17.506410 0.238137 BFGS: 9993 16:10:15 -17.503848 1.043236 BFGS: 9994 16:10:15 -17.506315 0.853892 BFGS: 9995 16:10:15 -17.503832 0.199177 BFGS: 9996 16:10:15 -17.504351 0.206727 BFGS: 9997 16:10:15 -17.488758 1.362686 BFGS: 9998 16:10:15 -17.505150 0.218633 BFGS: 9999 16:10:15 -17.505878 0.229706 BFGS: 10000 16:10:15 -17.479582 1.506199 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3111063532852414 eV/Angstrom Maximum stress component: 0.03511922223178334 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.59183796e-30 0.00000000e+00 2.85338260e-01] [1.68921811e-17 3.37843622e-17 7.14661740e-01] [6.66666667e-01 3.33333333e-01 6.18671593e-01] [6.66666667e-01 3.33333333e-01 4.79950738e-02] [3.33333333e-01 6.66666667e-01 9.52004926e-01] [3.33333333e-01 6.66666667e-01 3.81328407e-01]] cellpar = Cell([[3.464185945826636, -2.964457521357648e-17, -1.2226517179497387e-17], [-1.732092972913318, 3.0000730325188907, -2.548466124056331e-17], [-2.7347869136112317e-17, -5.245599099484664e-16, 10.580106751443502]]) forces = [[-3.38899841e-18 -6.50044321e-17 1.31110635e+00] [ 3.38899841e-18 6.50044321e-17 -1.31110635e+00] [-3.38899841e-18 -6.50044321e-17 1.31110635e+00] [ 3.38899841e-18 6.50044321e-17 -1.31110635e+00] [-3.38899841e-18 -6.50044321e-17 1.31110635e+00] [ 3.38899841e-18 6.50044321e-17 -1.31110635e+00]] stress = [ 3.51192222e-02 3.51192222e-02 -9.67918024e-03 1.54516664e-18 2.40207759e-20 1.33754596e-17] energy per atom = -2.9132636928880316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0