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 16:41:59 -23.016362 0.9929 BFGS: 1 16:41:59 -23.025715 0.6558 BFGS: 2 16:41:59 -23.039717 0.4474 BFGS: 3 16:41:59 -23.065751 0.7251 BFGS: 4 16:41:59 -23.091027 0.7535 BFGS: 5 16:41:59 -23.112837 0.6238 BFGS: 6 16:42:00 -23.132801 0.4354 BFGS: 7 16:42:00 -23.151148 0.3095 BFGS: 8 16:42:00 -23.168180 0.3495 BFGS: 9 16:42:00 -23.184053 0.3544 BFGS: 10 16:42:00 -23.197950 0.2931 BFGS: 11 16:42:00 -23.205137 0.2142 BFGS: 12 16:42:00 -23.207351 0.1879 BFGS: 13 16:42:00 -23.214062 0.1464 BFGS: 14 16:42:00 -23.222145 0.1920 BFGS: 15 16:42:00 -23.236441 0.2215 BFGS: 16 16:42:00 -23.248663 0.2212 BFGS: 17 16:42:00 -23.259835 0.2048 BFGS: 18 16:42:00 -23.269703 0.1757 BFGS: 19 16:42:00 -23.277664 0.1471 BFGS: 20 16:42:00 -23.284058 0.1026 BFGS: 21 16:42:00 -23.288956 0.1348 BFGS: 22 16:42:00 -23.292408 0.1522 BFGS: 23 16:42:00 -23.295610 0.1625 BFGS: 24 16:42:00 -23.240042 1.2564 BFGS: 25 16:42:00 -23.293141 0.7869 BFGS: 26 16:42:00 -23.294692 0.1025 BFGS: 27 16:42:00 -23.295406 0.0656 BFGS: 28 16:42:00 -23.298027 0.1946 BFGS: 29 16:42:00 -23.293403 0.7981 BFGS: 30 16:42:00 -23.298721 0.1299 BFGS: 31 16:42:00 -23.298987 0.1061 BFGS: 32 16:42:00 -23.298805 0.8001 BFGS: 33 16:42:00 -23.299338 0.0675 BFGS: 34 16:42:00 -23.299523 0.0582 BFGS: 35 16:42:00 -23.291731 0.9647 BFGS: 36 16:42:00 -23.300066 0.0484 BFGS: 37 16:42:00 -23.300431 0.0451 BFGS: 38 16:42:00 -23.292044 0.9360 BFGS: 39 16:42:00 -23.300079 0.7506 BFGS: 40 16:42:00 -23.298293 0.0624 BFGS: 41 16:42:00 -23.299216 0.0601 BFGS: 42 16:42:00 -23.300388 0.7514 BFGS: 43 16:42:00 -23.300017 0.0589 BFGS: 44 16:42:00 -23.300434 0.0576 BFGS: 45 16:42:00 -23.299409 0.8070 BFGS: 46 16:42:00 -23.300930 0.0546 BFGS: 47 16:42:00 -23.301172 0.0524 BFGS: 48 16:42:00 -23.299075 0.8239 BFGS: 49 16:42:00 -23.301411 0.0480 BFGS: 50 16:42:00 -23.301516 0.0455 BFGS: 51 16:42:00 -23.300430 0.7846 BFGS: 52 16:42:00 -23.301575 0.0424 BFGS: 53 16:42:00 -23.301572 0.6329 BFGS: 54 16:42:00 -23.301597 0.0401 BFGS: 55 16:42:00 -23.301607 0.0388 BFGS: 56 16:42:00 -23.301616 0.0365 BFGS: 57 16:42:00 -23.301617 0.0367 BFGS: 58 16:42:00 -23.301343 0.7138 BFGS: 59 16:42:00 -23.301618 0.0373 BFGS: 60 16:42:00 -23.301618 0.0375 BFGS: 61 16:42:00 -23.299236 0.8050 BFGS: 62 16:42:00 -23.301552 0.6652 BFGS: 63 16:42:00 -23.300649 0.1024 BFGS: 64 16:42:00 -23.301010 0.0664 BFGS: 65 16:42:00 -23.301369 0.0511 BFGS: 66 16:42:00 -23.301388 0.0505 BFGS: 67 16:42:00 -23.301439 0.6700 BFGS: 68 16:42:00 -23.301411 0.0337 BFGS: 69 16:42:00 -23.301420 0.0348 BFGS: 70 16:42:00 -23.296079 0.8647 BFGS: 71 16:42:00 -23.301437 0.0353 BFGS: 72 16:42:00 -23.301453 0.0358 BFGS: 73 16:42:01 -23.272490 1.1138 BFGS: 74 16:42:01 -23.301492 0.0380 BFGS: 75 16:42:01 -23.301530 0.0389 BFGS: 76 16:42:01 -23.224492 1.5183 BFGS: 77 16:42:01 -23.301600 0.0387 BFGS: 78 16:42:01 -23.300611 0.7749 BFGS: 79 16:42:01 -23.301603 0.0373 BFGS: 80 16:42:01 -23.301606 0.0372 BFGS: 81 16:42:01 -23.264872 1.2236 BFGS: 82 16:42:01 -23.301022 0.7517 BFGS: 83 16:42:01 -23.297560 0.1201 BFGS: 84 16:42:01 -23.298958 0.0532 BFGS: 85 16:42:01 -23.299960 0.0719 BFGS: 86 16:42:01 -23.300278 0.0505 BFGS: 87 16:42:01 -23.300390 0.0213 BFGS: 88 16:42:01 -23.300431 0.0166 BFGS: 89 16:42:01 -23.300547 0.0437 BFGS: 90 16:42:01 -23.295416 0.9517 BFGS: 91 16:42:01 -23.300615 0.0385 BFGS: 92 16:42:01 -23.300655 0.0322 BFGS: 93 16:42:01 -23.300835 0.0454 BFGS: 94 16:42:01 -23.300901 0.0566 BFGS: 95 16:42:01 -23.278045 1.0049 BFGS: 96 16:42:01 -23.300956 0.0522 BFGS: 97 16:42:01 -23.300996 0.0483 BFGS: 98 16:42:01 -23.297519 0.8924 BFGS: 99 16:42:01 -23.301040 0.0385 BFGS: 100 16:42:01 -23.301068 0.0337 BFGS: 101 16:42:01 -23.301240 0.0436 BFGS: 102 16:42:01 -23.301352 0.0603 BFGS: 103 16:42:01 -23.225493 1.5501 BFGS: 104 16:42:01 -23.301454 0.0512 BFGS: 105 16:42:01 -23.301273 0.7419 BFGS: 106 16:42:01 -23.301555 0.0294 BFGS: 107 16:42:01 -23.301582 0.0267 BFGS: 108 16:42:01 -23.301592 0.0366 BFGS: 109 16:42:01 -23.301595 0.0380 BFGS: 110 16:42:01 -23.301174 0.7289 BFGS: 111 16:42:01 -23.301597 0.0380 BFGS: 112 16:42:01 -23.301599 0.0378 BFGS: 113 16:42:01 -23.283454 1.0564 BFGS: 114 16:42:01 -23.301507 0.6854 BFGS: 115 16:42:01 -23.299900 0.0688 BFGS: 116 16:42:01 -23.300275 0.0599 BFGS: 117 16:42:01 -23.300651 0.0241 BFGS: 118 16:42:01 -23.300688 0.0164 BFGS: 119 16:42:01 -23.300944 0.0602 BFGS: 120 16:42:01 -23.270922 1.2028 BFGS: 121 16:42:01 -23.301040 0.0497 BFGS: 122 16:42:01 -23.301105 0.0411 BFGS: 123 16:42:01 -23.301405 0.0636 BFGS: 124 16:42:01 -23.301392 0.6585 BFGS: 125 16:42:01 -23.301447 0.0503 BFGS: 126 16:42:01 -23.301463 0.0437 BFGS: 127 16:42:01 -23.301491 0.0283 BFGS: 128 16:42:01 -23.301512 0.0222 BFGS: 129 16:42:01 -23.299304 0.8438 BFGS: 130 16:42:01 -23.301525 0.0259 BFGS: 131 16:42:01 -23.301535 0.0285 BFGS: 132 16:42:01 -23.301041 0.7338 BFGS: 133 16:42:01 -23.301543 0.0327 BFGS: 134 16:42:01 -23.301549 0.0350 BFGS: 135 16:42:01 -23.301591 0.0554 BFGS: 136 16:42:01 -23.300766 0.7482 BFGS: 137 16:42:01 -23.301604 0.0496 BFGS: 138 16:42:01 -23.301611 0.0458 BFGS: 139 16:42:01 -23.301569 0.6574 BFGS: 140 16:42:01 -23.301616 0.0357 BFGS: 141 16:42:02 -23.301616 0.0371 BFGS: 142 16:42:02 -23.301617 0.0393 BFGS: 143 16:42:02 -23.301544 0.6647 BFGS: 144 16:42:02 -23.301618 0.0385 BFGS: 145 16:42:02 -23.301618 0.0381 BFGS: 146 16:42:02 -23.301534 0.6780 BFGS: 147 16:42:02 -23.301619 0.0374 BFGS: 148 16:42:02 -23.301619 0.0370 BFGS: 149 16:42:02 -23.301499 0.6914 BFGS: 150 16:42:02 -23.301619 0.0367 BFGS: 151 16:42:02 -23.301615 0.5750 BFGS: 152 16:42:02 -23.301619 0.0368 BFGS: 153 16:42:02 -23.301619 0.0368 BFGS: 154 16:42:02 -23.301588 0.6365 BFGS: 155 16:42:02 -23.301618 0.5419 BFGS: 156 16:42:02 -23.301597 0.0243 BFGS: 157 16:42:02 -23.301607 0.0270 BFGS: 158 16:42:02 -23.301616 0.0397 BFGS: 159 16:42:02 -23.301616 0.0400 BFGS: 160 16:42:02 -23.301398 0.7045 BFGS: 161 16:42:02 -23.301617 0.0384 BFGS: 162 16:42:02 -23.301618 0.0381 BFGS: 163 16:42:02 -23.300654 0.7838 BFGS: 164 16:42:02 -23.301607 0.6088 BFGS: 165 16:42:02 -23.301340 0.0815 BFGS: 166 16:42:02 -23.301434 0.0609 BFGS: 167 16:42:02 -23.301515 0.0289 BFGS: 168 16:42:02 -23.301525 0.0263 BFGS: 169 16:42:02 -23.301563 0.0228 BFGS: 170 16:42:02 -23.299358 0.8338 BFGS: 171 16:42:02 -23.301581 0.0281 BFGS: 172 16:42:02 -23.301592 0.0307 BFGS: 173 16:42:02 -23.301432 0.6994 BFGS: 174 16:42:02 -23.301600 0.0347 BFGS: 175 16:42:02 -23.301603 0.0361 BFGS: 176 16:42:02 -23.301608 0.0394 BFGS: 177 16:42:02 -23.301613 0.0414 BFGS: 178 16:42:02 -23.300944 0.7482 BFGS: 179 16:42:02 -23.301616 0.0403 BFGS: 180 16:42:02 -23.301617 0.5340 BFGS: 181 16:42:02 -23.301618 0.0379 BFGS: 182 16:42:02 -23.301618 0.0373 BFGS: 183 16:42:02 -23.301618 0.0368 BFGS: 184 16:42:02 -23.301619 0.0364 BFGS: 185 16:42:02 -23.301609 0.6032 BFGS: 186 16:42:02 -23.301619 0.0366 BFGS: 187 16:42:02 -23.301619 0.0367 BFGS: 188 16:42:02 -23.301612 0.5887 BFGS: 189 16:42:02 -23.301619 0.0369 BFGS: 190 16:42:02 -23.301619 0.0369 BFGS: 191 16:42:02 -23.301611 0.5936 BFGS: 192 16:42:02 -23.301619 0.0370 BFGS: 193 16:42:02 -23.301619 0.0370 BFGS: 194 16:42:02 -23.301563 0.6573 BFGS: 195 16:42:02 -23.301619 0.0371 BFGS: 196 16:42:02 -23.301618 0.5310 BFGS: 197 16:42:02 -23.301619 0.0371 BFGS: 198 16:42:02 -23.301619 0.0371 BFGS: 199 16:42:02 -23.301610 0.5991 BFGS: 200 16:42:02 -23.301619 0.0370 BFGS: 201 16:42:02 -23.301619 0.4335 BFGS: 202 16:42:02 -23.301619 0.0370 BFGS: 203 16:42:02 -23.301619 0.0370 BFGS: 204 16:42:02 -23.301611 0.5955 BFGS: 205 16:42:02 -23.301619 0.4476 BFGS: 206 16:42:02 -23.301617 0.0390 BFGS: 207 16:42:02 -23.301618 0.0382 BFGS: 208 16:42:03 -23.301619 0.0362 BFGS: 209 16:42:03 -23.301619 0.0362 BFGS: 210 16:42:03 -23.301598 0.6252 BFGS: 211 16:42:03 -23.301619 0.0369 BFGS: 212 16:42:03 -23.301619 0.0369 BFGS: 213 16:42:03 -23.301601 0.6202 BFGS: 214 16:42:03 -23.301619 0.4297 BFGS: 215 16:42:03 -23.301616 0.0369 BFGS: 216 16:42:03 -23.301617 0.0367 BFGS: 217 16:42:03 -23.301618 0.0370 BFGS: 218 16:42:03 -23.301618 0.0371 BFGS: 219 16:42:03 -23.301544 0.6677 BFGS: 220 16:42:03 -23.301619 0.0372 BFGS: 221 16:42:03 -23.301619 0.0371 BFGS: 222 16:42:03 -23.301510 0.6847 BFGS: 223 16:42:03 -23.301619 0.0371 BFGS: 224 16:42:03 -23.301615 0.5717 BFGS: 225 16:42:03 -23.301619 0.0370 BFGS: 226 16:42:03 -23.301619 0.0370 BFGS: 227 16:42:03 -23.301612 0.5893 BFGS: 228 16:42:03 -23.301619 0.4813 BFGS: 229 16:42:03 -23.301616 0.0374 BFGS: 230 16:42:03 -23.301617 0.0374 BFGS: 231 16:42:03 -23.301619 0.0369 BFGS: 232 16:42:03 -23.301619 0.0368 BFGS: 233 16:42:03 -23.301547 0.6697 BFGS: 234 16:42:03 -23.301619 0.0367 BFGS: 235 16:42:03 -23.301619 0.0367 BFGS: 236 16:42:03 -23.301422 0.7035 BFGS: 237 16:42:03 -23.301613 0.5858 BFGS: 238 16:42:03 -23.301545 0.0281 BFGS: 239 16:42:03 -23.301569 0.0322 BFGS: 240 16:42:03 -23.301593 0.0385 BFGS: 241 16:42:03 -23.301596 0.0386 BFGS: 242 16:42:03 -23.300157 0.7888 BFGS: 243 16:42:03 -23.301600 0.0372 BFGS: 244 16:42:03 -23.301605 0.0371 BFGS: 245 16:42:03 -23.298034 0.8549 BFGS: 246 16:42:03 -23.301613 0.0374 BFGS: 247 16:42:03 -23.301610 0.5985 BFGS: 248 16:42:03 -23.301613 0.0370 BFGS: 249 16:42:03 -23.301614 0.0370 BFGS: 250 16:42:03 -23.301090 0.7497 BFGS: 251 16:42:03 -23.301615 0.0370 BFGS: 252 16:42:03 -23.301616 0.0369 BFGS: 253 16:42:03 -23.299161 0.8301 BFGS: 254 16:42:03 -23.301585 0.6428 BFGS: 255 16:42:03 -23.300963 0.0336 BFGS: 256 16:42:03 -23.301161 0.0412 BFGS: 257 16:42:03 -23.301421 0.0472 BFGS: 258 16:42:03 -23.301449 0.0380 BFGS: 259 16:42:03 -23.301481 0.0260 BFGS: 260 16:42:03 -23.301374 0.7182 BFGS: 261 16:42:03 -23.301505 0.0227 BFGS: 262 16:42:03 -23.301517 0.0257 BFGS: 263 16:42:03 -23.301548 0.0402 BFGS: 264 16:42:03 -23.301557 0.0427 BFGS: 265 16:42:03 -23.299248 0.8015 BFGS: 266 16:42:03 -23.301566 0.0415 BFGS: 267 16:42:03 -23.301574 0.0404 BFGS: 268 16:42:03 -23.298603 0.8518 BFGS: 269 16:42:03 -23.301583 0.0380 BFGS: 270 16:42:03 -23.301590 0.0369 BFGS: 271 16:42:03 -23.297022 0.8855 BFGS: 272 16:42:03 -23.301600 0.0361 BFGS: 273 16:42:03 -23.301609 0.0356 BFGS: 274 16:42:03 -23.267186 1.2159 BFGS: 275 16:42:04 -23.301051 0.7519 BFGS: 276 16:42:04 -23.298472 0.0965 BFGS: 277 16:42:04 -23.299234 0.0986 BFGS: 278 16:42:04 -23.300360 0.0447 BFGS: 279 16:42:04 -23.300454 0.0150 BFGS: 280 16:42:04 -23.300500 0.0264 BFGS: 281 16:42:04 -23.300599 0.0503 BFGS: 282 16:42:04 -23.295383 0.9518 BFGS: 283 16:42:04 -23.300662 0.0416 BFGS: 284 16:42:04 -23.300701 0.0347 BFGS: 285 16:42:04 -23.300887 0.0501 BFGS: 286 16:42:04 -23.300954 0.0622 BFGS: 287 16:42:04 -23.272599 1.0569 BFGS: 288 16:42:04 -23.301005 0.0564 BFGS: 289 16:42:04 -23.301047 0.0522 BFGS: 290 16:42:04 -23.285076 1.0540 BFGS: 291 16:42:04 -23.301100 0.0420 BFGS: 292 16:42:04 -23.301138 0.0361 BFGS: 293 16:42:04 -23.301428 0.0652 BFGS: 294 16:42:04 -23.292657 0.9715 BFGS: 295 16:42:04 -23.301517 0.0498 BFGS: 296 16:42:04 -23.301567 0.0388 BFGS: 297 16:42:04 -23.300698 0.7671 BFGS: 298 16:42:04 -23.301610 0.5770 BFGS: 299 16:42:04 -23.301475 0.0279 BFGS: 300 16:42:04 -23.301486 0.0370 BFGS: 301 16:42:04 -23.301504 0.0435 BFGS: 302 16:42:04 -23.300083 0.7738 BFGS: 303 16:42:04 -23.301513 0.0412 BFGS: 304 16:42:04 -23.301520 0.0400 BFGS: 305 16:42:04 -23.292470 0.9598 BFGS: 306 16:42:04 -23.301540 0.0370 BFGS: 307 16:42:04 -23.301557 0.0352 BFGS: 308 16:42:04 -23.267618 1.2120 BFGS: 309 16:42:04 -23.301597 0.0331 BFGS: 310 16:42:04 -23.301289 0.7305 BFGS: 311 16:42:04 -23.301599 0.0338 BFGS: 312 16:42:04 -23.301601 0.0344 BFGS: 313 16:42:04 -23.299091 0.8054 BFGS: 314 16:42:04 -23.301607 0.0364 BFGS: 315 16:42:04 -23.301613 0.0379 BFGS: 316 16:42:04 -23.297571 0.8319 BFGS: 317 16:42:04 -23.301589 0.6366 BFGS: 318 16:42:04 -23.300398 0.1245 BFGS: 319 16:42:04 -23.300811 0.0902 BFGS: 320 16:42:04 -23.301363 0.0514 BFGS: 321 16:42:04 -23.301395 0.0583 BFGS: 322 16:42:04 -23.301440 0.0641 BFGS: 323 16:42:04 -23.301511 0.0707 BFGS: 324 16:42:04 -23.289185 0.9319 BFGS: 325 16:42:04 -23.301370 0.6916 BFGS: 326 16:42:04 -23.299262 0.1453 BFGS: 327 16:42:04 -23.300200 0.0498 BFGS: 328 16:42:04 -23.300509 0.0268 BFGS: 329 16:42:04 -23.300687 0.0442 BFGS: 330 16:42:04 -23.300758 0.0437 BFGS: 331 16:42:04 -23.300826 0.0392 BFGS: 332 16:42:04 -23.301047 0.0325 BFGS: 333 16:42:04 -23.257363 1.2166 BFGS: 334 16:42:04 -23.301190 0.0278 BFGS: 335 16:42:04 -23.301282 0.0250 BFGS: 336 16:42:04 -23.297755 0.8536 BFGS: 337 16:42:04 -23.301435 0.0314 BFGS: 338 16:42:04 -23.301469 0.0340 BFGS: 339 16:42:04 -23.301507 0.0383 BFGS: 340 16:42:04 -23.301538 0.0407 BFGS: 341 16:42:04 -23.296496 0.8731 BFGS: 342 16:42:04 -23.301558 0.0399 BFGS: 343 16:42:05 -23.301572 0.0394 BFGS: 344 16:42:05 -23.299848 0.8033 BFGS: 345 16:42:05 -23.301583 0.0374 BFGS: 346 16:42:05 -23.301590 0.0369 BFGS: 347 16:42:05 -23.301154 0.7398 BFGS: 348 16:42:05 -23.301593 0.0367 BFGS: 349 16:42:05 -23.301596 0.0366 BFGS: 350 16:42:05 -23.300516 0.7788 BFGS: 351 16:42:05 -23.301599 0.0365 BFGS: 352 16:42:05 -23.301602 0.0365 BFGS: 353 16:42:05 -23.293320 0.9144 BFGS: 354 16:42:05 -23.301616 0.0367 BFGS: 355 16:42:05 -23.301432 0.7043 BFGS: 356 16:42:05 -23.301617 0.0366 BFGS: 357 16:42:05 -23.301617 0.0367 BFGS: 358 16:42:05 -23.300955 0.7563 BFGS: 359 16:42:05 -23.301619 0.0370 BFGS: 360 16:42:05 -23.301594 0.6320 BFGS: 361 16:42:05 -23.301618 0.5277 BFGS: 362 16:42:05 -23.301611 0.0354 BFGS: 363 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-23.301545 0.0557 BFGS: 9884 16:44:25 -23.301545 0.0557 BFGS: 9885 16:44:25 -23.301545 0.0557 BFGS: 9886 16:44:25 -23.301545 0.0557 BFGS: 9887 16:44:25 -23.301545 0.2160 BFGS: 9888 16:44:25 -23.301545 0.0557 BFGS: 9889 16:44:25 -23.301545 0.0557 BFGS: 9890 16:44:25 -23.301545 0.0557 BFGS: 9891 16:44:25 -23.301545 0.0557 BFGS: 9892 16:44:25 -23.301545 0.2161 BFGS: 9893 16:44:25 -23.301545 0.0557 BFGS: 9894 16:44:25 -23.301545 0.0557 BFGS: 9895 16:44:25 -23.301545 0.0557 BFGS: 9896 16:44:25 -23.301545 0.0557 BFGS: 9897 16:44:25 -23.301545 0.2160 BFGS: 9898 16:44:25 -23.301545 0.0557 BFGS: 9899 16:44:25 -23.301545 0.0557 BFGS: 9900 16:44:25 -23.301545 0.0557 BFGS: 9901 16:44:25 -23.301545 0.0557 BFGS: 9902 16:44:25 -23.301545 0.2162 BFGS: 9903 16:44:25 -23.301545 0.0557 BFGS: 9904 16:44:25 -23.301545 0.0557 BFGS: 9905 16:44:25 -23.301545 0.0557 BFGS: 9906 16:44:25 -23.301545 0.0557 BFGS: 9907 16:44:25 -23.301545 0.2159 BFGS: 9908 16:44:25 -23.301545 0.0557 BFGS: 9909 16:44:25 -23.301545 0.0557 BFGS: 9910 16:44:25 -23.301545 0.0557 BFGS: 9911 16:44:25 -23.301545 0.0557 BFGS: 9912 16:44:25 -23.301545 0.2163 BFGS: 9913 16:44:25 -23.301545 0.0557 BFGS: 9914 16:44:25 -23.301545 0.0557 BFGS: 9915 16:44:25 -23.301545 0.0557 BFGS: 9916 16:44:25 -23.301545 0.0557 BFGS: 9917 16:44:25 -23.301545 0.2159 BFGS: 9918 16:44:25 -23.301545 0.0557 BFGS: 9919 16:44:25 -23.301545 0.0557 BFGS: 9920 16:44:25 -23.301545 0.0557 BFGS: 9921 16:44:25 -23.301545 0.0557 BFGS: 9922 16:44:25 -23.301545 0.2162 BFGS: 9923 16:44:25 -23.301545 0.0557 BFGS: 9924 16:44:25 -23.301545 0.0557 BFGS: 9925 16:44:25 -23.301545 0.0557 BFGS: 9926 16:44:25 -23.301545 0.0557 BFGS: 9927 16:44:25 -23.301545 0.2159 BFGS: 9928 16:44:25 -23.301545 0.0557 BFGS: 9929 16:44:25 -23.301545 0.0557 BFGS: 9930 16:44:25 -23.301545 0.0557 BFGS: 9931 16:44:25 -23.301545 0.0557 BFGS: 9932 16:44:25 -23.301545 0.2162 BFGS: 9933 16:44:25 -23.301545 0.0557 BFGS: 9934 16:44:25 -23.301545 0.0557 BFGS: 9935 16:44:25 -23.301545 0.0557 BFGS: 9936 16:44:25 -23.301545 0.0557 BFGS: 9937 16:44:25 -23.301545 0.2160 BFGS: 9938 16:44:25 -23.301545 0.0557 BFGS: 9939 16:44:25 -23.301545 0.0557 BFGS: 9940 16:44:25 -23.301545 0.0557 BFGS: 9941 16:44:25 -23.301545 0.0557 BFGS: 9942 16:44:25 -23.301545 0.2162 BFGS: 9943 16:44:25 -23.301545 0.0557 BFGS: 9944 16:44:25 -23.301545 0.0557 BFGS: 9945 16:44:25 -23.301545 0.0557 BFGS: 9946 16:44:25 -23.301545 0.0557 BFGS: 9947 16:44:25 -23.301545 0.2159 BFGS: 9948 16:44:25 -23.301545 0.0557 BFGS: 9949 16:44:25 -23.301545 0.0557 BFGS: 9950 16:44:26 -23.301545 0.0557 BFGS: 9951 16:44:26 -23.301545 0.0557 BFGS: 9952 16:44:26 -23.301545 0.2162 BFGS: 9953 16:44:26 -23.301545 0.0557 BFGS: 9954 16:44:26 -23.301545 0.0557 BFGS: 9955 16:44:26 -23.301545 0.0557 BFGS: 9956 16:44:26 -23.301545 0.0557 BFGS: 9957 16:44:26 -23.301545 0.2160 BFGS: 9958 16:44:26 -23.301545 0.0557 BFGS: 9959 16:44:26 -23.301545 0.0557 BFGS: 9960 16:44:26 -23.301545 0.0557 BFGS: 9961 16:44:26 -23.301545 0.0557 BFGS: 9962 16:44:26 -23.301545 0.2161 BFGS: 9963 16:44:26 -23.301545 0.0557 BFGS: 9964 16:44:26 -23.301545 0.0557 BFGS: 9965 16:44:26 -23.301545 0.0557 BFGS: 9966 16:44:26 -23.301545 0.0557 BFGS: 9967 16:44:26 -23.301545 0.2161 BFGS: 9968 16:44:26 -23.301545 0.0557 BFGS: 9969 16:44:26 -23.301545 0.0557 BFGS: 9970 16:44:26 -23.301545 0.0557 BFGS: 9971 16:44:26 -23.301545 0.0557 BFGS: 9972 16:44:26 -23.301545 0.2161 BFGS: 9973 16:44:26 -23.301545 0.0557 BFGS: 9974 16:44:26 -23.301545 0.0557 BFGS: 9975 16:44:26 -23.301545 0.0557 BFGS: 9976 16:44:26 -23.301545 0.0557 BFGS: 9977 16:44:26 -23.301545 0.2161 BFGS: 9978 16:44:26 -23.301545 0.0557 BFGS: 9979 16:44:26 -23.301545 0.0557 BFGS: 9980 16:44:26 -23.301545 0.0557 BFGS: 9981 16:44:26 -23.301545 0.0557 BFGS: 9982 16:44:26 -23.301545 0.2160 BFGS: 9983 16:44:26 -23.301545 0.0557 BFGS: 9984 16:44:26 -23.301545 0.0557 BFGS: 9985 16:44:26 -23.301545 0.0557 BFGS: 9986 16:44:26 -23.301545 0.0557 BFGS: 9987 16:44:26 -23.301545 0.2161 BFGS: 9988 16:44:26 -23.301545 0.0557 BFGS: 9989 16:44:26 -23.301545 0.0557 BFGS: 9990 16:44:26 -23.301545 0.0557 BFGS: 9991 16:44:26 -23.301545 0.0557 BFGS: 9992 16:44:26 -23.301545 0.2161 BFGS: 9993 16:44:26 -23.301545 0.0557 BFGS: 9994 16:44:26 -23.301545 0.0557 BFGS: 9995 16:44:26 -23.301545 0.0557 BFGS: 9996 16:44:26 -23.301545 0.0557 BFGS: 9997 16:44:26 -23.301545 0.2160 BFGS: 9998 16:44:26 -23.301545 0.0557 BFGS: 9999 16:44:26 -23.301545 0.0557 BFGS: 10000 16:44:26 -23.301545 0.0557 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