element(s): ['P'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3066', '3.400502', '1.377185', '0.90570471', '0.086509741'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.90570471 0.08650974]] spacegroup = 64 cell = [[3.3066, 0, 0], [0, 11.2441, 0], [0, 0, 4.5538]] ========================================= Step Time Energy fmax BFGS: 0 16:12:41 -23.016362 0.992869 BFGS: 1 16:12:41 -23.025715 0.655760 BFGS: 2 16:12:41 -23.039717 0.447411 BFGS: 3 16:12:42 -23.065751 0.725123 BFGS: 4 16:12:42 -23.091027 0.753505 BFGS: 5 16:12:42 -23.112837 0.623775 BFGS: 6 16:12:42 -23.132801 0.435377 BFGS: 7 16:12:42 -23.151148 0.309503 BFGS: 8 16:12:42 -23.168180 0.349469 BFGS: 9 16:12:42 -23.184053 0.354432 BFGS: 10 16:12:42 -23.197950 0.293084 BFGS: 11 16:12:43 -23.205137 0.214223 BFGS: 12 16:12:43 -23.207351 0.187858 BFGS: 13 16:12:43 -23.214062 0.146394 BFGS: 14 16:12:43 -23.222145 0.191967 BFGS: 15 16:12:43 -23.236441 0.221499 BFGS: 16 16:12:43 -23.248663 0.221213 BFGS: 17 16:12:43 -23.259835 0.204791 BFGS: 18 16:12:44 -23.269703 0.175703 BFGS: 19 16:12:44 -23.277664 0.147103 BFGS: 20 16:12:44 -23.284058 0.102611 BFGS: 21 16:12:44 -23.288956 0.134754 BFGS: 22 16:12:44 -23.292408 0.152229 BFGS: 23 16:12:44 -23.295610 0.162471 BFGS: 24 16:12:45 -23.240042 1.256432 BFGS: 25 16:12:45 -23.293141 0.786943 BFGS: 26 16:12:45 -23.294692 0.102491 BFGS: 27 16:12:45 -23.295406 0.065632 BFGS: 28 16:12:45 -23.298027 0.194638 BFGS: 29 16:12:45 -23.293403 0.798127 BFGS: 30 16:12:45 -23.298721 0.129948 BFGS: 31 16:12:46 -23.298987 0.106063 BFGS: 32 16:12:46 -23.298805 0.800104 BFGS: 33 16:12:46 -23.299338 0.067539 BFGS: 34 16:12:46 -23.299523 0.058152 BFGS: 35 16:12:46 -23.291731 0.964731 BFGS: 36 16:12:46 -23.300066 0.048442 BFGS: 37 16:12:47 -23.300431 0.045073 BFGS: 38 16:12:47 -23.292044 0.936036 BFGS: 39 16:12:47 -23.300079 0.750571 BFGS: 40 16:12:47 -23.298293 0.062382 BFGS: 41 16:12:47 -23.299216 0.060084 BFGS: 42 16:12:47 -23.300388 0.751375 BFGS: 43 16:12:47 -23.300017 0.058871 BFGS: 44 16:12:48 -23.300434 0.057600 BFGS: 45 16:12:48 -23.299409 0.806994 BFGS: 46 16:12:48 -23.300930 0.054611 BFGS: 47 16:12:48 -23.301172 0.052427 BFGS: 48 16:12:48 -23.299075 0.823891 BFGS: 49 16:12:48 -23.301411 0.048037 BFGS: 50 16:12:49 -23.301516 0.045481 BFGS: 51 16:12:49 -23.300430 0.784578 BFGS: 52 16:12:49 -23.301575 0.042434 BFGS: 53 16:12:49 -23.301572 0.632893 BFGS: 54 16:12:49 -23.301597 0.040098 BFGS: 55 16:12:49 -23.301607 0.038801 BFGS: 56 16:12:49 -23.301616 0.036472 BFGS: 57 16:12:50 -23.301617 0.036682 BFGS: 58 16:12:50 -23.301343 0.713758 BFGS: 59 16:12:50 -23.301618 0.037255 BFGS: 60 16:12:50 -23.301618 0.037500 BFGS: 61 16:12:50 -23.299236 0.805040 BFGS: 62 16:12:50 -23.301552 0.665157 BFGS: 63 16:12:51 -23.300649 0.102405 BFGS: 64 16:12:51 -23.301010 0.066437 BFGS: 65 16:12:51 -23.301369 0.051076 BFGS: 66 16:12:51 -23.301388 0.050487 BFGS: 67 16:12:51 -23.301439 0.670037 BFGS: 68 16:12:51 -23.301411 0.033653 BFGS: 69 16:12:51 -23.301420 0.034759 BFGS: 70 16:12:52 -23.296079 0.864733 BFGS: 71 16:12:52 -23.301437 0.035323 BFGS: 72 16:12:52 -23.301453 0.035768 BFGS: 73 16:12:52 -23.272490 1.113792 BFGS: 74 16:12:52 -23.301492 0.038003 BFGS: 75 16:12:52 -23.301530 0.038902 BFGS: 76 16:12:52 -23.224492 1.518341 BFGS: 77 16:12:53 -23.301600 0.038688 BFGS: 78 16:12:53 -23.300611 0.774896 BFGS: 79 16:12:53 -23.301603 0.037329 BFGS: 80 16:12:53 -23.301606 0.037248 BFGS: 81 16:12:53 -23.264872 1.223586 BFGS: 82 16:12:54 -23.301022 0.751732 BFGS: 83 16:12:54 -23.297560 0.120093 BFGS: 84 16:12:54 -23.298958 0.053186 BFGS: 85 16:12:54 -23.299960 0.071939 BFGS: 86 16:12:54 -23.300278 0.050501 BFGS: 87 16:12:54 -23.300390 0.021310 BFGS: 88 16:12:55 -23.300431 0.016617 BFGS: 89 16:12:55 -23.300547 0.043681 BFGS: 90 16:12:55 -23.295416 0.951706 BFGS: 91 16:12:55 -23.300615 0.038550 BFGS: 92 16:12:55 -23.300655 0.032225 BFGS: 93 16:12:55 -23.300835 0.045420 BFGS: 94 16:12:55 -23.300901 0.056637 BFGS: 95 16:12:56 -23.278045 1.004895 BFGS: 96 16:12:56 -23.300956 0.052194 BFGS: 97 16:12:56 -23.300996 0.048253 BFGS: 98 16:12:56 -23.297519 0.892418 BFGS: 99 16:12:56 -23.301040 0.038513 BFGS: 100 16:12:56 -23.301068 0.033699 BFGS: 101 16:12:57 -23.301240 0.043633 BFGS: 102 16:12:57 -23.301352 0.060257 BFGS: 103 16:12:57 -23.225493 1.550109 BFGS: 104 16:12:57 -23.301454 0.051188 BFGS: 105 16:12:57 -23.301273 0.741950 BFGS: 106 16:12:57 -23.301555 0.029421 BFGS: 107 16:12:57 -23.301582 0.026667 BFGS: 108 16:12:58 -23.301592 0.036628 BFGS: 109 16:12:58 -23.301595 0.038008 BFGS: 110 16:12:58 -23.301174 0.728930 BFGS: 111 16:12:58 -23.301597 0.037975 BFGS: 112 16:12:58 -23.301599 0.037837 BFGS: 113 16:12:59 -23.283454 1.056407 BFGS: 114 16:12:59 -23.301507 0.685411 BFGS: 115 16:12:59 -23.299900 0.068836 BFGS: 116 16:12:59 -23.300275 0.059903 BFGS: 117 16:12:59 -23.300651 0.024051 BFGS: 118 16:12:59 -23.300688 0.016396 BFGS: 119 16:13:00 -23.300944 0.060217 BFGS: 120 16:13:00 -23.270922 1.202796 BFGS: 121 16:13:00 -23.301040 0.049654 BFGS: 122 16:13:00 -23.301105 0.041125 BFGS: 123 16:13:00 -23.301405 0.063555 BFGS: 124 16:13:00 -23.301392 0.658451 BFGS: 125 16:13:01 -23.301447 0.050305 BFGS: 126 16:13:01 -23.301463 0.043689 BFGS: 127 16:13:01 -23.301491 0.028327 BFGS: 128 16:13:01 -23.301512 0.022233 BFGS: 129 16:13:01 -23.299304 0.843780 BFGS: 130 16:13:01 -23.301525 0.025948 BFGS: 131 16:13:02 -23.301535 0.028512 BFGS: 132 16:13:02 -23.301041 0.733758 BFGS: 133 16:13:02 -23.301543 0.032732 BFGS: 134 16:13:02 -23.301549 0.034958 BFGS: 135 16:13:02 -23.301591 0.055426 BFGS: 136 16:13:02 -23.300766 0.748205 BFGS: 137 16:13:03 -23.301604 0.049611 BFGS: 138 16:13:03 -23.301611 0.045815 BFGS: 139 16:13:03 -23.301569 0.657386 BFGS: 140 16:13:03 -23.301616 0.035676 BFGS: 141 16:13:03 -23.301616 0.037063 BFGS: 142 16:13:03 -23.301617 0.039303 BFGS: 143 16:13:03 -23.301544 0.664719 BFGS: 144 16:13:04 -23.301618 0.038523 BFGS: 145 16:13:04 -23.301618 0.038091 BFGS: 146 16:13:04 -23.301534 0.677986 BFGS: 147 16:13:04 -23.301619 0.037384 BFGS: 148 16:13:04 -23.301619 0.036984 BFGS: 149 16:13:04 -23.301499 0.691442 BFGS: 150 16:13:05 -23.301619 0.036685 BFGS: 151 16:13:05 -23.301615 0.574962 BFGS: 152 16:13:05 -23.301619 0.036756 BFGS: 153 16:13:05 -23.301619 0.036805 BFGS: 154 16:13:05 -23.301588 0.636531 BFGS: 155 16:13:05 -23.301618 0.541914 BFGS: 156 16:13:06 -23.301597 0.024268 BFGS: 157 16:13:06 -23.301607 0.026977 BFGS: 158 16:13:06 -23.301616 0.039656 BFGS: 159 16:13:06 -23.301616 0.039962 BFGS: 160 16:13:06 -23.301398 0.704451 BFGS: 161 16:13:06 -23.301617 0.038393 BFGS: 162 16:13:07 -23.301618 0.038065 BFGS: 163 16:13:07 -23.300654 0.783836 BFGS: 164 16:13:07 -23.301607 0.608813 BFGS: 165 16:13:07 -23.301340 0.081540 BFGS: 166 16:13:07 -23.301434 0.060938 BFGS: 167 16:13:07 -23.301515 0.028881 BFGS: 168 16:13:08 -23.301525 0.026284 BFGS: 169 16:13:08 -23.301563 0.022791 BFGS: 170 16:13:08 -23.299358 0.833808 BFGS: 171 16:13:08 -23.301581 0.028087 BFGS: 172 16:13:08 -23.301592 0.030663 BFGS: 173 16:13:08 -23.301432 0.699440 BFGS: 174 16:13:09 -23.301600 0.034656 BFGS: 175 16:13:09 -23.301603 0.036096 BFGS: 176 16:13:09 -23.301608 0.039425 BFGS: 177 16:13:09 -23.301613 0.041426 BFGS: 178 16:13:09 -23.300944 0.748241 BFGS: 179 16:13:09 -23.301616 0.040292 BFGS: 180 16:13:10 -23.301617 0.534025 BFGS: 181 16:13:10 -23.301618 0.037895 BFGS: 182 16:13:10 -23.301618 0.037254 BFGS: 183 16:13:10 -23.301618 0.036796 BFGS: 184 16:13:10 -23.301619 0.036415 BFGS: 185 16:13:10 -23.301609 0.603189 BFGS: 186 16:13:11 -23.301619 0.036572 BFGS: 187 16:13:11 -23.301619 0.036681 BFGS: 188 16:13:11 -23.301612 0.588677 BFGS: 189 16:13:11 -23.301619 0.036862 BFGS: 190 16:13:11 -23.301619 0.036950 BFGS: 191 16:13:11 -23.301611 0.593632 BFGS: 192 16:13:11 -23.301619 0.037006 BFGS: 193 16:13:12 -23.301619 0.037043 BFGS: 194 16:13:12 -23.301563 0.657277 BFGS: 195 16:13:12 -23.301619 0.037131 BFGS: 196 16:13:12 -23.301618 0.531046 BFGS: 197 16:13:12 -23.301619 0.037085 BFGS: 198 16:13:12 -23.301619 0.037065 BFGS: 199 16:13:13 -23.301610 0.599126 BFGS: 200 16:13:13 -23.301619 0.036993 BFGS: 201 16:13:13 -23.301619 0.433529 BFGS: 202 16:13:13 -23.301619 0.036994 BFGS: 203 16:13:13 -23.301619 0.036990 BFGS: 204 16:13:13 -23.301611 0.595481 BFGS: 205 16:13:13 -23.301619 0.447560 BFGS: 206 16:13:14 -23.301617 0.038994 BFGS: 207 16:13:14 -23.301618 0.038221 BFGS: 208 16:13:14 -23.301619 0.036203 BFGS: 209 16:13:14 -23.301619 0.036228 BFGS: 210 16:13:14 -23.301598 0.625227 BFGS: 211 16:13:14 -23.301619 0.036903 BFGS: 212 16:13:15 -23.301619 0.036929 BFGS: 213 16:13:15 -23.301601 0.620207 BFGS: 214 16:13:15 -23.301619 0.429662 BFGS: 215 16:13:15 -23.301616 0.036870 BFGS: 216 16:13:15 -23.301617 0.036737 BFGS: 217 16:13:15 -23.301618 0.036984 BFGS: 218 16:13:15 -23.301618 0.037079 BFGS: 219 16:13:16 -23.301544 0.667738 BFGS: 220 16:13:16 -23.301619 0.037177 BFGS: 221 16:13:16 -23.301619 0.037147 BFGS: 222 16:13:16 -23.301510 0.684696 BFGS: 223 16:13:16 -23.301619 0.037084 BFGS: 224 16:13:16 -23.301615 0.571659 BFGS: 225 16:13:17 -23.301619 0.037029 BFGS: 226 16:13:17 -23.301619 0.037011 BFGS: 227 16:13:17 -23.301612 0.589295 BFGS: 228 16:13:17 -23.301619 0.481322 BFGS: 229 16:13:17 -23.301616 0.037440 BFGS: 230 16:13:17 -23.301617 0.037426 BFGS: 231 16:13:17 -23.301619 0.036864 BFGS: 232 16:13:18 -23.301619 0.036789 BFGS: 233 16:13:18 -23.301547 0.669655 BFGS: 234 16:13:18 -23.301619 0.036675 BFGS: 235 16:13:18 -23.301619 0.036729 BFGS: 236 16:13:18 -23.301422 0.703474 BFGS: 237 16:13:18 -23.301613 0.585821 BFGS: 238 16:13:19 -23.301545 0.028091 BFGS: 239 16:13:19 -23.301569 0.032214 BFGS: 240 16:13:19 -23.301593 0.038462 BFGS: 241 16:13:19 -23.301596 0.038558 BFGS: 242 16:13:19 -23.300157 0.788820 BFGS: 243 16:13:19 -23.301600 0.037229 BFGS: 244 16:13:19 -23.301605 0.037063 BFGS: 245 16:13:20 -23.298034 0.854909 BFGS: 246 16:13:20 -23.301613 0.037414 BFGS: 247 16:13:20 -23.301610 0.598531 BFGS: 248 16:13:20 -23.301613 0.037043 BFGS: 249 16:13:20 -23.301614 0.036983 BFGS: 250 16:13:20 -23.301090 0.749670 BFGS: 251 16:13:21 -23.301615 0.036958 BFGS: 252 16:13:21 -23.301616 0.036905 BFGS: 253 16:13:21 -23.299161 0.830094 BFGS: 254 16:13:21 -23.301585 0.642850 BFGS: 255 16:13:21 -23.300963 0.033596 BFGS: 256 16:13:21 -23.301161 0.041164 BFGS: 257 16:13:21 -23.301421 0.047159 BFGS: 258 16:13:22 -23.301449 0.038043 BFGS: 259 16:13:22 -23.301481 0.025959 BFGS: 260 16:13:22 -23.301374 0.718226 BFGS: 261 16:13:22 -23.301505 0.022675 BFGS: 262 16:13:22 -23.301517 0.025720 BFGS: 263 16:13:22 -23.301548 0.040198 BFGS: 264 16:13:23 -23.301557 0.042706 BFGS: 265 16:13:23 -23.299248 0.801521 BFGS: 266 16:13:23 -23.301566 0.041501 BFGS: 267 16:13:23 -23.301574 0.040394 BFGS: 268 16:13:23 -23.298603 0.851814 BFGS: 269 16:13:23 -23.301583 0.037968 BFGS: 270 16:13:24 -23.301590 0.036916 BFGS: 271 16:13:24 -23.297022 0.885526 BFGS: 272 16:13:24 -23.301600 0.036141 BFGS: 273 16:13:24 -23.301609 0.035613 BFGS: 274 16:13:24 -23.267186 1.215874 BFGS: 275 16:13:24 -23.301051 0.751884 BFGS: 276 16:13:24 -23.298472 0.096500 BFGS: 277 16:13:25 -23.299234 0.098577 BFGS: 278 16:13:25 -23.300360 0.044745 BFGS: 279 16:13:25 -23.300454 0.014952 BFGS: 280 16:13:25 -23.300500 0.026420 BFGS: 281 16:13:25 -23.300599 0.050337 BFGS: 282 16:13:25 -23.295383 0.951764 BFGS: 283 16:13:26 -23.300662 0.041593 BFGS: 284 16:13:26 -23.300701 0.034747 BFGS: 285 16:13:26 -23.300887 0.050122 BFGS: 286 16:13:26 -23.300954 0.062214 BFGS: 287 16:13:26 -23.272599 1.056933 BFGS: 288 16:13:26 -23.301005 0.056406 BFGS: 289 16:13:27 -23.301047 0.052196 BFGS: 290 16:13:27 -23.285076 1.053971 BFGS: 291 16:13:27 -23.301100 0.041995 BFGS: 292 16:13:27 -23.301138 0.036088 BFGS: 293 16:13:27 -23.301428 0.065226 BFGS: 294 16:13:27 -23.292657 0.971549 BFGS: 295 16:13:28 -23.301517 0.049760 BFGS: 296 16:13:28 -23.301567 0.038818 BFGS: 297 16:13:28 -23.300698 0.767139 BFGS: 298 16:13:28 -23.301610 0.577008 BFGS: 299 16:13:28 -23.301475 0.027856 BFGS: 300 16:13:28 -23.301486 0.036980 BFGS: 301 16:13:28 -23.301504 0.043466 BFGS: 302 16:13:29 -23.300083 0.773772 BFGS: 303 16:13:29 -23.301513 0.041197 BFGS: 304 16:13:29 -23.301520 0.039987 BFGS: 305 16:13:29 -23.292470 0.959761 BFGS: 306 16:13:29 -23.301540 0.036966 BFGS: 307 16:13:29 -23.301557 0.035185 BFGS: 308 16:13:30 -23.267618 1.211976 BFGS: 309 16:13:30 -23.301597 0.033107 BFGS: 310 16:13:30 -23.301289 0.730485 BFGS: 311 16:13:30 -23.301599 0.033847 BFGS: 312 16:13:30 -23.301601 0.034399 BFGS: 313 16:13:30 -23.299091 0.805365 BFGS: 314 16:13:31 -23.301607 0.036437 BFGS: 315 16:13:31 -23.301613 0.037927 BFGS: 316 16:13:31 -23.297571 0.831933 BFGS: 317 16:13:31 -23.301589 0.636564 BFGS: 318 16:13:31 -23.300398 0.124473 BFGS: 319 16:13:31 -23.300811 0.090156 BFGS: 320 16:13:31 -23.301363 0.051444 BFGS: 321 16:13:32 -23.301395 0.058336 BFGS: 322 16:13:32 -23.301440 0.064114 BFGS: 323 16:13:32 -23.301511 0.070659 BFGS: 324 16:13:32 -23.289185 0.931945 BFGS: 325 16:13:32 -23.301370 0.691645 BFGS: 326 16:13:32 -23.299262 0.145307 BFGS: 327 16:13:33 -23.300200 0.049802 BFGS: 328 16:13:33 -23.300509 0.026767 BFGS: 329 16:13:33 -23.300687 0.044164 BFGS: 330 16:13:33 -23.300758 0.043670 BFGS: 331 16:13:33 -23.300826 0.039163 BFGS: 332 16:13:33 -23.301047 0.032549 BFGS: 333 16:13:34 -23.257363 1.216551 BFGS: 334 16:13:34 -23.301190 0.027793 BFGS: 335 16:13:34 -23.301282 0.025011 BFGS: 336 16:13:34 -23.297755 0.853594 BFGS: 337 16:13:34 -23.301435 0.031360 BFGS: 338 16:13:34 -23.301469 0.034030 BFGS: 339 16:13:35 -23.301507 0.038275 BFGS: 340 16:13:35 -23.301538 0.040702 BFGS: 341 16:13:35 -23.296496 0.873126 BFGS: 342 16:13:35 -23.301558 0.039941 BFGS: 343 16:13:35 -23.301572 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-23.301545 0.055719 BFGS: 9932 16:42:40 -23.301545 0.216182 BFGS: 9933 16:42:40 -23.301545 0.055719 BFGS: 9934 16:42:40 -23.301545 0.055719 BFGS: 9935 16:42:40 -23.301545 0.055719 BFGS: 9936 16:42:41 -23.301545 0.055719 BFGS: 9937 16:42:41 -23.301545 0.215959 BFGS: 9938 16:42:41 -23.301545 0.055719 BFGS: 9939 16:42:41 -23.301545 0.055719 BFGS: 9940 16:42:41 -23.301545 0.055719 BFGS: 9941 16:42:41 -23.301545 0.055719 BFGS: 9942 16:42:41 -23.301545 0.216179 BFGS: 9943 16:42:41 -23.301545 0.055719 BFGS: 9944 16:42:42 -23.301545 0.055719 BFGS: 9945 16:42:42 -23.301545 0.055719 BFGS: 9946 16:42:42 -23.301545 0.055719 BFGS: 9947 16:42:42 -23.301545 0.215927 BFGS: 9948 16:42:42 -23.301545 0.055719 BFGS: 9949 16:42:42 -23.301545 0.055719 BFGS: 9950 16:42:42 -23.301545 0.055719 BFGS: 9951 16:42:43 -23.301545 0.055719 BFGS: 9952 16:42:43 -23.301545 0.216176 BFGS: 9953 16:42:43 -23.301545 0.055719 BFGS: 9954 16:42:43 -23.301545 0.055719 BFGS: 9955 16:42:43 -23.301545 0.055719 BFGS: 9956 16:42:43 -23.301545 0.055719 BFGS: 9957 16:42:43 -23.301545 0.215965 BFGS: 9958 16:42:44 -23.301545 0.055719 BFGS: 9959 16:42:44 -23.301545 0.055719 BFGS: 9960 16:42:44 -23.301545 0.055719 BFGS: 9961 16:42:44 -23.301545 0.055719 BFGS: 9962 16:42:44 -23.301545 0.216077 BFGS: 9963 16:42:44 -23.301545 0.055719 BFGS: 9964 16:42:44 -23.301545 0.055719 BFGS: 9965 16:42:45 -23.301545 0.055719 BFGS: 9966 16:42:45 -23.301545 0.055719 BFGS: 9967 16:42:45 -23.301545 0.216064 BFGS: 9968 16:42:45 -23.301545 0.055719 BFGS: 9969 16:42:45 -23.301545 0.055719 BFGS: 9970 16:42:45 -23.301545 0.055719 BFGS: 9971 16:42:45 -23.301545 0.055719 BFGS: 9972 16:42:45 -23.301545 0.216056 BFGS: 9973 16:42:46 -23.301545 0.055719 BFGS: 9974 16:42:46 -23.301545 0.055719 BFGS: 9975 16:42:46 -23.301545 0.055719 BFGS: 9976 16:42:46 -23.301545 0.055719 BFGS: 9977 16:42:46 -23.301545 0.216120 BFGS: 9978 16:42:46 -23.301545 0.055719 BFGS: 9979 16:42:46 -23.301545 0.055719 BFGS: 9980 16:42:47 -23.301545 0.055719 BFGS: 9981 16:42:47 -23.301545 0.055719 BFGS: 9982 16:42:47 -23.301545 0.216002 BFGS: 9983 16:42:47 -23.301545 0.055719 BFGS: 9984 16:42:47 -23.301545 0.055719 BFGS: 9985 16:42:47 -23.301545 0.055719 BFGS: 9986 16:42:47 -23.301545 0.055719 BFGS: 9987 16:42:48 -23.301545 0.216068 BFGS: 9988 16:42:48 -23.301545 0.055719 BFGS: 9989 16:42:48 -23.301545 0.055719 BFGS: 9990 16:42:48 -23.301545 0.055719 BFGS: 9991 16:42:48 -23.301545 0.055719 BFGS: 9992 16:42:48 -23.301545 0.216092 BFGS: 9993 16:42:48 -23.301545 0.055719 BFGS: 9994 16:42:48 -23.301545 0.055719 BFGS: 9995 16:42:49 -23.301545 0.055719 BFGS: 9996 16:42:49 -23.301545 0.055719 BFGS: 9997 16:42:49 -23.301545 0.216001 BFGS: 9998 16:42:49 -23.301545 0.055719 BFGS: 9999 16:42:49 -23.301545 0.055719 BFGS: 10000 16:42:49 -23.301545 0.055719 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.05811557152913609 eV/Angstrom Maximum stress component: 0.0021451040944775526 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 8.94905044e-01 7.82925900e-02] [0.00000000e+00 6.05094956e-01 5.78292590e-01] [5.91345020e-31 3.94905044e-01 4.21707410e-01] [1.04820423e-30 1.05094956e-01 9.21707410e-01] [5.00000000e-01 3.94905044e-01 7.82925900e-02] [5.00000000e-01 1.05094956e-01 5.78292590e-01] [5.00000000e-01 8.94905044e-01 4.21707410e-01] [5.00000000e-01 6.05094956e-01 9.21707410e-01]] cellpar = Cell([[3.4566640163757305, -7.948853719576136e-35, 0.0], [-2.0022770032611483e-34, 10.238181775928997, 0.0], [0.0, 0.0, 4.150169459841519]]) forces = [[ 3.71625639e-37 -1.90022201e-02 -5.81155715e-02] [-3.71625639e-37 1.90022201e-02 -5.81155715e-02] [ 3.71625639e-37 -1.90022201e-02 5.81155715e-02] [-3.71625639e-37 1.90022201e-02 5.81155715e-02] [ 3.71625639e-37 -1.90022201e-02 -5.81155715e-02] [-3.71625639e-37 1.90022201e-02 -5.81155715e-02] [ 3.71625639e-37 -1.90022201e-02 5.81155715e-02] [-3.71625639e-37 1.90022201e-02 5.81155715e-02]] stress = [-2.14510409e-03 -1.10408160e-03 -5.50585009e-04 0.00000000e+00 0.00000000e+00 -3.48142087e-34] energy per atom = -2.9126930882206192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0