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 13:43:55 -3.915920 16.781698 BFGS: 1 13:43:55 -10.027783 29.804531 BFGS: 2 13:43:55 -13.627753 27.103381 BFGS: 3 13:43:55 -17.121888 6.257794 BFGS: 4 13:43:55 -17.227336 1.328619 BFGS: 5 13:43:55 -17.230103 2.298417 BFGS: 6 13:43:55 -17.242658 0.609436 BFGS: 7 13:43:55 -17.268040 1.079470 BFGS: 8 13:43:55 -17.291928 1.541678 BFGS: 9 13:43:55 -17.305722 1.981995 BFGS: 10 13:43:55 -17.314337 2.126889 BFGS: 11 13:43:55 -17.328433 1.862648 BFGS: 12 13:43:55 -17.343674 2.262060 BFGS: 13 13:43:55 -17.339660 1.354856 BFGS: 14 13:43:55 -17.342005 1.083774 BFGS: 15 13:43:55 -17.333511 2.259444 BFGS: 16 13:43:55 -17.342236 2.266423 BFGS: 17 13:43:55 -17.202971 6.981867 BFGS: 18 13:43:55 -17.334666 1.787206 BFGS: 19 13:43:55 -17.335434 2.262897 BFGS: 20 13:43:56 -17.343990 0.802766 BFGS: 21 13:43:56 -17.342571 2.267729 BFGS: 22 13:43:56 -17.344718 0.426479 BFGS: 23 13:43:56 -17.344499 2.271399 BFGS: 24 13:43:56 -17.344953 2.272328 BFGS: 25 13:43:56 -17.082171 8.859633 BFGS: 26 13:43:56 -17.290834 4.756074 BFGS: 27 13:43:56 -17.339656 1.995058 BFGS: 28 13:43:56 -17.338743 2.258588 BFGS: 29 13:43:56 -17.344205 1.479499 BFGS: 30 13:43:56 -17.345789 1.229523 BFGS: 31 13:43:56 -17.341709 2.264829 BFGS: 32 13:43:56 -17.347497 0.976057 BFGS: 33 13:43:56 -17.348370 0.832760 BFGS: 34 13:43:56 -17.342922 2.270562 BFGS: 35 13:43:56 -17.349054 2.275240 BFGS: 36 13:43:56 -17.063421 10.390622 BFGS: 37 13:43:56 -17.344637 1.862418 BFGS: 38 13:43:56 -17.352212 2.273888 BFGS: 39 13:43:56 -17.356151 1.054044 BFGS: 40 13:43:56 -17.359849 0.797825 BFGS: 41 13:43:56 -17.363269 2.254732 BFGS: 42 13:43:56 -17.369888 2.238615 BFGS: 43 13:43:56 -17.392460 2.205430 BFGS: 44 13:43:56 -17.415310 2.137245 BFGS: 45 13:43:56 -17.438438 1.989831 BFGS: 46 13:43:56 -17.460633 0.291850 BFGS: 47 13:43:56 -17.473748 1.481372 BFGS: 48 13:43:56 -17.483668 1.199302 BFGS: 49 13:43:56 -17.490164 0.920169 BFGS: 50 13:43:56 -17.493974 0.645025 BFGS: 51 13:43:56 -17.495396 0.394974 BFGS: 52 13:43:56 -17.495568 0.351284 BFGS: 53 13:43:56 -17.496095 0.268016 BFGS: 54 13:43:56 -17.497349 0.162168 BFGS: 55 13:43:56 -17.502260 0.123305 BFGS: 56 13:43:56 -17.483339 1.595687 BFGS: 57 13:43:56 -17.502974 0.120806 BFGS: 58 13:43:56 -17.503601 0.119966 BFGS: 59 13:43:56 -17.464483 1.850553 BFGS: 60 13:43:56 -17.504839 0.109323 BFGS: 61 13:43:56 -17.505963 0.101631 BFGS: 62 13:43:56 -17.467575 1.741164 BFGS: 63 13:43:56 -17.502165 1.145933 BFGS: 64 13:43:57 -17.500611 0.102866 BFGS: 65 13:43:57 -17.501729 0.088929 BFGS: 66 13:43:57 -17.500151 1.122290 BFGS: 67 13:43:57 -17.502939 0.117260 BFGS: 68 13:43:57 -17.503830 0.162773 BFGS: 69 13:43:57 -17.491730 1.247699 BFGS: 70 13:43:57 -17.504766 0.215671 BFGS: 71 13:43:57 -17.505494 0.254855 BFGS: 72 13:43:57 -17.482185 1.404291 BFGS: 73 13:43:57 -17.506292 0.295480 BFGS: 74 13:43:57 -17.504068 0.990202 BFGS: 75 13:43:57 -17.506422 0.295095 BFGS: 76 13:43:57 -17.506111 0.856628 BFGS: 77 13:43:57 -17.506408 0.738439 BFGS: 78 13:43:57 -17.505951 0.242251 BFGS: 79 13:43:57 -17.506071 0.251909 BFGS: 80 13:43:57 -17.486031 1.298205 BFGS: 81 13:43:57 -17.505296 0.940631 BFGS: 82 13:43:57 -17.501452 0.120278 BFGS: 83 13:43:57 -17.502950 0.087675 BFGS: 84 13:43:57 -17.501938 1.004737 BFGS: 85 13:43:57 -17.504058 0.152713 BFGS: 86 13:43:57 -17.504752 0.204865 BFGS: 87 13:43:57 -17.492295 1.171001 BFGS: 88 13:43:57 -17.505503 0.263395 BFGS: 89 13:43:57 -17.506026 0.304631 BFGS: 90 13:43:57 -17.482185 1.352481 BFGS: 91 13:43:57 -17.504988 0.926855 BFGS: 92 13:43:57 -17.501425 0.103465 BFGS: 93 13:43:57 -17.502810 0.097730 BFGS: 94 13:43:57 -17.500279 1.040490 BFGS: 95 13:43:57 -17.503887 0.169368 BFGS: 96 13:43:57 -17.504600 0.220171 BFGS: 97 13:43:57 -17.491306 1.192998 BFGS: 98 13:43:57 -17.505327 0.274439 BFGS: 99 13:43:57 -17.505854 0.314532 BFGS: 100 13:43:57 -17.482552 1.347279 BFGS: 101 13:43:57 -17.505531 0.876729 BFGS: 102 13:43:57 -17.501409 0.093176 BFGS: 103 13:43:57 -17.502683 0.111067 BFGS: 104 13:43:57 -17.500905 1.025998 BFGS: 105 13:43:57 -17.503674 0.174378 BFGS: 106 13:43:57 -17.504368 0.221188 BFGS: 107 13:43:57 -17.492239 1.182075 BFGS: 108 13:43:57 -17.505085 0.271250 BFGS: 109 13:43:58 -17.505624 0.309640 BFGS: 110 13:43:58 -17.483727 1.330885 BFGS: 111 13:43:58 -17.506225 0.348536 BFGS: 112 13:43:58 -17.503974 0.957956 BFGS: 113 13:43:58 -17.506063 0.797921 BFGS: 114 13:43:58 -17.503613 0.157949 BFGS: 115 13:43:58 -17.504249 0.199155 BFGS: 116 13:43:58 -17.493622 1.166467 BFGS: 117 13:43:58 -17.505007 0.250638 BFGS: 118 13:43:58 -17.505575 0.290134 BFGS: 119 13:43:58 -17.485024 1.311741 BFGS: 120 13:43:58 -17.506200 0.331409 BFGS: 121 13:43:58 -17.504395 0.948112 BFGS: 122 13:43:58 -17.506300 0.332289 BFGS: 123 13:43:58 -17.506146 0.798518 BFGS: 124 13:43:58 -17.506336 0.326956 BFGS: 125 13:43:58 -17.506354 0.624150 BFGS: 126 13:43:58 -17.506406 0.305073 BFGS: 127 13:43:58 -17.506477 0.237814 BFGS: 128 13:43:58 -17.506481 0.247633 BFGS: 129 13:43:58 -17.506483 0.251884 BFGS: 130 13:43:58 -17.506486 0.637989 BFGS: 131 13:43:58 -17.506487 0.249394 BFGS: 132 13:43:58 -17.506489 0.248022 BFGS: 133 13:43:58 -17.506422 0.801758 BFGS: 134 13:43:58 -17.506496 0.584807 BFGS: 135 13:43:58 -17.506438 0.256589 BFGS: 136 13:43:58 -17.506465 0.245587 BFGS: 137 13:43:58 -17.506420 0.804961 BFGS: 138 13:43:58 -17.506479 0.238552 BFGS: 139 13:43:58 -17.506487 0.235998 BFGS: 140 13:43:58 -17.505910 0.934560 BFGS: 141 13:43:58 -17.506432 0.799461 BFGS: 142 13:43:58 -17.505577 0.335405 BFGS: 143 13:43:58 -17.506121 0.276550 BFGS: 144 13:43:58 -17.506167 0.897286 BFGS: 145 13:43:58 -17.506298 0.244780 BFGS: 146 13:43:58 -17.506364 0.232343 BFGS: 147 13:43:58 -17.505731 0.956637 BFGS: 148 13:43:58 -17.506418 0.225628 BFGS: 149 13:43:58 -17.506457 0.222268 BFGS: 150 13:43:58 -17.501031 1.144955 BFGS: 151 13:43:58 -17.505940 0.930090 BFGS: 152 13:43:58 -17.501304 0.416252 BFGS: 153 13:43:59 -17.504032 0.318217 BFGS: 154 13:43:59 -17.502968 1.102246 BFGS: 155 13:43:59 -17.505173 0.254335 BFGS: 156 13:43:59 -17.505635 0.225239 BFGS: 157 13:43:59 -17.502258 1.119650 BFGS: 158 13:43:59 -17.505913 0.210797 BFGS: 159 13:43:59 -17.506104 0.202746 BFGS: 160 13:43:59 -17.489571 1.354388 BFGS: 161 13:43:59 -17.506144 0.897740 BFGS: 162 13:43:59 -17.500039 0.365403 BFGS: 163 13:43:59 -17.502594 0.295795 BFGS: 164 13:43:59 -17.499316 1.194892 BFGS: 165 13:43:59 -17.503978 0.244961 BFGS: 166 13:43:59 -17.504716 0.217244 BFGS: 167 13:43:59 -17.492506 1.317181 BFGS: 168 13:43:59 -17.505297 0.198026 BFGS: 169 13:43:59 -17.505714 0.186327 BFGS: 170 13:43:59 -17.482132 1.466157 BFGS: 171 13:43:59 -17.506232 0.180779 BFGS: 172 13:43:59 -17.504823 1.017684 BFGS: 173 13:43:59 -17.506337 0.187872 BFGS: 174 13:43:59 -17.506312 0.831222 BFGS: 175 13:43:59 -17.506391 0.198520 BFGS: 176 13:43:59 -17.506423 0.206350 BFGS: 177 13:43:59 -17.506395 0.814455 BFGS: 178 13:43:59 -17.506496 0.513910 BFGS: 179 13:43:59 -17.506444 0.238701 BFGS: 180 13:43:59 -17.506462 0.242391 BFGS: 181 13:43:59 -17.505716 0.937733 BFGS: 182 13:43:59 -17.506463 0.759580 BFGS: 183 13:43:59 -17.505701 0.202206 BFGS: 184 13:43:59 -17.506068 0.231955 BFGS: 185 13:43:59 -17.506044 0.883479 BFGS: 186 13:43:59 -17.506220 0.243991 BFGS: 187 13:43:59 -17.506299 0.246704 BFGS: 188 13:43:59 -17.503235 1.075042 BFGS: 189 13:43:59 -17.506444 0.246628 BFGS: 190 13:43:59 -17.506233 0.872138 BFGS: 191 13:43:59 -17.506471 0.242985 BFGS: 192 13:43:59 -17.506491 0.241547 BFGS: 193 13:43:59 -17.495583 1.264939 BFGS: 194 13:43:59 -17.505145 0.992110 BFGS: 195 13:43:59 -17.498886 0.434560 BFGS: 196 13:43:59 -17.502563 0.315957 BFGS: 197 13:43:59 -17.503243 1.100556 BFGS: 198 13:43:59 -17.504158 0.235600 BFGS: 199 13:43:59 -17.504779 0.205611 BFGS: 200 13:43:59 -17.500486 1.161235 BFGS: 201 13:44:00 -17.505210 0.195867 BFGS: 202 13:44:00 -17.505528 0.192188 BFGS: 203 13:44:00 -17.486785 1.375957 BFGS: 204 13:44:00 -17.506087 0.199269 BFGS: 205 13:44:00 -17.505750 0.943398 BFGS: 206 13:44:00 -17.506204 0.208954 BFGS: 207 13:44:00 -17.506291 0.214785 BFGS: 208 13:44:00 -17.474724 1.538400 BFGS: 209 13:44:00 -17.502711 1.059066 BFGS: 210 13:44:00 -17.498618 0.247623 BFGS: 211 13:44:00 -17.501941 0.105657 BFGS: 212 13:44:00 -17.495645 1.104512 BFGS: 213 13:44:00 -17.504146 0.188120 BFGS: 214 13:44:00 -17.504993 0.259139 BFGS: 215 13:44:00 -17.495185 1.139849 BFGS: 216 13:44:00 -17.505515 0.292448 BFGS: 217 13:44:00 -17.505908 0.312564 BFGS: 218 13:44:00 -17.464759 1.730165 BFGS: 219 13:44:00 -17.504153 0.977475 BFGS: 220 13:44:00 -17.500002 0.093148 BFGS: 221 13:44:00 -17.501610 0.110892 BFGS: 222 13:44:00 -17.497226 1.116949 BFGS: 223 13:44:00 -17.502912 0.182131 BFGS: 224 13:44:00 -17.503771 0.230389 BFGS: 225 13:44:00 -17.484922 1.345563 BFGS: 226 13:44:00 -17.504630 0.277850 BFGS: 227 13:44:00 -17.505301 0.312386 BFGS: 228 13:44:00 -17.474199 1.553728 BFGS: 229 13:44:00 -17.506072 0.342781 BFGS: 230 13:44:00 -17.503647 0.985681 BFGS: 231 13:44:00 -17.506242 0.333934 BFGS: 232 13:44:00 -17.505991 0.837438 BFGS: 233 13:44:00 -17.506297 0.728478 BFGS: 234 13:44:00 -17.505871 0.194561 BFGS: 235 13:44:00 -17.506052 0.230447 BFGS: 236 13:44:00 -17.505686 0.867292 BFGS: 237 13:44:00 -17.506166 0.252754 BFGS: 238 13:44:00 -17.506240 0.264910 BFGS: 239 13:44:00 -17.500611 1.030716 BFGS: 240 13:44:00 -17.506397 0.748905 BFGS: 241 13:44:00 -17.501099 0.194997 BFGS: 242 13:44:00 -17.503897 0.099373 BFGS: 243 13:44:00 -17.501784 0.964986 BFGS: 244 13:44:00 -17.505134 0.186502 BFGS: 245 13:44:00 -17.505619 0.247393 BFGS: 246 13:44:01 -17.501532 0.984847 BFGS: 247 13:44:01 -17.505904 0.280139 BFGS: 248 13:44:01 -17.506107 0.300487 BFGS: 249 13:44:01 -17.483941 1.304579 BFGS: 250 13:44:01 -17.504916 0.933958 BFGS: 251 13:44:01 -17.501424 0.118775 BFGS: 252 13:44:01 -17.503047 0.088075 BFGS: 253 13:44:01 -17.500595 1.011618 BFGS: 254 13:44:01 -17.504191 0.176917 BFGS: 255 13:44:01 -17.504848 0.233097 BFGS: 256 13:44:01 -17.491523 1.162731 BFGS: 257 13:44:01 -17.505504 0.289902 BFGS: 258 13:44:01 -17.505961 0.328258 BFGS: 259 13:44:01 -17.481909 1.351760 BFGS: 260 13:44:01 -17.505016 0.911249 BFGS: 261 13:44:01 -17.501502 0.094269 BFGS: 262 13:44:01 -17.502796 0.115182 BFGS: 263 13:44:01 -17.500447 1.026210 BFGS: 264 13:44:01 -17.503796 0.183674 BFGS: 265 13:44:01 -17.504467 0.232130 BFGS: 266 13:44:01 -17.491624 1.185039 BFGS: 267 13:44:01 -17.505158 0.282002 BFGS: 268 13:44:01 -17.505677 0.319027 BFGS: 269 13:44:01 -17.482664 1.352090 BFGS: 270 13:44:01 -17.506070 0.781141 BFGS: 271 13:44:01 -17.501275 0.084838 BFGS: 272 13:44:01 -17.502536 0.124017 BFGS: 273 13:44:01 -17.501129 1.021132 BFGS: 274 13:44:01 -17.503473 0.181677 BFGS: 275 13:44:01 -17.504156 0.225184 BFGS: 276 13:44:01 -17.492563 1.183589 BFGS: 277 13:44:01 -17.504869 0.270982 BFGS: 278 13:44:01 -17.505428 0.306794 BFGS: 279 13:44:01 -17.483950 1.338317 BFGS: 280 13:44:01 -17.506061 0.342832 BFGS: 281 13:44:01 -17.504605 0.930871 BFGS: 282 13:44:01 -17.506174 0.341845 BFGS: 283 13:44:01 -17.506265 0.340881 BFGS: 284 13:44:01 -17.455239 1.917116 BFGS: 285 13:44:01 -17.501606 1.081111 BFGS: 286 13:44:01 -17.499052 0.410792 BFGS: 287 13:44:01 -17.500522 0.374359 BFGS: 288 13:44:01 -17.488035 1.438829 BFGS: 289 13:44:01 -17.502041 0.330867 BFGS: 290 13:44:01 -17.503256 0.299102 BFGS: 291 13:44:01 -17.471819 1.713612 BFGS: 292 13:44:01 -17.504501 0.266523 BFGS: 293 13:44:02 -17.505560 0.241617 BFGS: 294 13:44:02 -17.459237 1.880687 BFGS: 295 13:44:02 -17.505985 0.929488 BFGS: 296 13:44:02 -17.497668 0.425846 BFGS: 297 13:44:02 -17.499674 0.370666 BFGS: 298 13:44:02 -17.496410 1.287367 BFGS: 299 13:44:02 -17.501224 0.325111 BFGS: 300 13:44:02 -17.502426 0.290718 BFGS: 301 13:44:02 -17.480754 1.578560 BFGS: 302 13:44:02 -17.503616 0.256225 BFGS: 303 13:44:02 -17.504602 0.228884 BFGS: 304 13:44:02 -17.466523 1.784795 BFGS: 305 13:44:02 -17.505596 0.203229 BFGS: 306 13:44:02 -17.506343 0.851497 BFGS: 307 13:44:02 -17.505779 0.199603 BFGS: 308 13:44:02 -17.505924 0.196893 BFGS: 309 13:44:02 -17.459285 1.874698 BFGS: 310 13:44:02 -17.504678 1.041335 BFGS: 311 13:44:02 -17.499006 0.342214 BFGS: 312 13:44:02 -17.500383 0.306210 BFGS: 313 13:44:02 -17.496577 1.288343 BFGS: 314 13:44:02 -17.501577 0.274212 BFGS: 315 13:44:02 -17.502568 0.249155 BFGS: 316 13:44:02 -17.482751 1.545357 BFGS: 317 13:44:02 -17.503581 0.224461 BFGS: 318 13:44:02 -17.504463 0.204354 BFGS: 319 13:44:02 -17.469482 1.742770 BFGS: 320 13:44:02 -17.505392 0.186334 BFGS: 321 13:44:02 -17.506234 0.171792 BFGS: 322 13:44:02 -17.455901 1.923251 BFGS: 323 13:44:02 -17.503063 1.115319 BFGS: 324 13:44:02 -17.499468 0.306554 BFGS: 325 13:44:02 -17.500662 0.275687 BFGS: 326 13:44:02 -17.494834 1.332474 BFGS: 327 13:44:02 -17.501746 0.247528 BFGS: 328 13:44:02 -17.502672 0.225256 BFGS: 329 13:44:02 -17.478907 1.620786 BFGS: 330 13:44:02 -17.496798 0.612970 BFGS: 331 13:44:02 -17.503435 0.348462 BFGS: 332 13:44:02 -17.490066 1.487453 BFGS: 333 13:44:02 -17.503805 0.368558 BFGS: 334 13:44:02 -17.505310 0.263362 BFGS: 335 13:44:02 -17.499408 1.273103 BFGS: 336 13:44:02 -17.505774 0.223522 BFGS: 337 13:44:02 -17.506055 0.192145 BFGS: 338 13:44:02 -17.499677 1.268092 BFGS: 339 13:44:03 -17.506234 0.169809 BFGS: 340 13:44:03 -17.506358 0.657966 BFGS: 341 13:44:03 -17.506266 0.168623 BFGS: 342 13:44:03 -17.506291 0.166767 BFGS: 343 13:44:03 -17.492213 1.455190 BFGS: 344 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9807 13:47:33 -17.506028 0.164945 BFGS: 9808 13:47:33 -17.500540 1.255130 BFGS: 9809 13:47:33 -17.506145 0.147250 BFGS: 9810 13:47:33 -17.506229 0.133169 BFGS: 9811 13:47:33 -17.500549 1.254951 BFGS: 9812 13:47:33 -17.506083 0.923360 BFGS: 9813 13:47:33 -17.502551 0.428358 BFGS: 9814 13:47:33 -17.504220 0.330675 BFGS: 9815 13:47:34 -17.500315 1.262386 BFGS: 9816 13:47:34 -17.505111 0.263103 BFGS: 9817 13:47:34 -17.505580 0.218786 BFGS: 9818 13:47:34 -17.500496 1.256540 BFGS: 9819 13:47:34 -17.505853 0.187875 BFGS: 9820 13:47:34 -17.506027 0.164882 BFGS: 9821 13:47:34 -17.500543 1.255065 BFGS: 9822 13:47:34 -17.506145 0.147200 BFGS: 9823 13:47:34 -17.506229 0.133127 BFGS: 9824 13:47:34 -17.500552 1.254888 BFGS: 9825 13:47:34 -17.506084 0.923079 BFGS: 9826 13:47:34 -17.502558 0.427951 BFGS: 9827 13:47:34 -17.504223 0.330431 BFGS: 9828 13:47:34 -17.500319 1.262307 BFGS: 9829 13:47:34 -17.505112 0.262947 BFGS: 9830 13:47:34 -17.505580 0.218678 BFGS: 9831 13:47:34 -17.500499 1.256473 BFGS: 9832 13:47:34 -17.505853 0.187795 BFGS: 9833 13:47:34 -17.506027 0.164820 BFGS: 9834 13:47:34 -17.500546 1.255001 BFGS: 9835 13:47:34 -17.506145 0.147149 BFGS: 9836 13:47:34 -17.506228 0.133086 BFGS: 9837 13:47:34 -17.500554 1.254824 BFGS: 9838 13:47:34 -17.506085 0.922799 BFGS: 9839 13:47:34 -17.502566 0.427546 BFGS: 9840 13:47:34 -17.504226 0.330187 BFGS: 9841 13:47:34 -17.500322 1.262229 BFGS: 9842 13:47:34 -17.505113 0.262792 BFGS: 9843 13:47:34 -17.505581 0.218570 BFGS: 9844 13:47:34 -17.500501 1.256407 BFGS: 9845 13:47:34 -17.505853 0.187715 BFGS: 9846 13:47:34 -17.506027 0.164758 BFGS: 9847 13:47:34 -17.500548 1.254938 BFGS: 9848 13:47:34 -17.506145 0.147099 BFGS: 9849 13:47:34 -17.506228 0.133044 BFGS: 9850 13:47:34 -17.500557 1.254761 BFGS: 9851 13:47:34 -17.506086 0.922519 BFGS: 9852 13:47:34 -17.502573 0.427142 BFGS: 9853 13:47:34 -17.504229 0.329944 BFGS: 9854 13:47:34 -17.500325 1.262151 BFGS: 9855 13:47:34 -17.505115 0.262638 BFGS: 9856 13:47:34 -17.505581 0.218463 BFGS: 9857 13:47:34 -17.500504 1.256342 BFGS: 9858 13:47:34 -17.505853 0.187636 BFGS: 9859 13:47:34 -17.506027 0.164696 BFGS: 9860 13:47:35 -17.500551 1.254875 BFGS: 9861 13:47:35 -17.506144 0.147049 BFGS: 9862 13:47:35 -17.506228 0.133003 BFGS: 9863 13:47:35 -17.500559 1.254699 BFGS: 9864 13:47:35 -17.506086 0.922240 BFGS: 9865 13:47:35 -17.502580 0.426739 BFGS: 9866 13:47:35 -17.504232 0.329702 BFGS: 9867 13:47:35 -17.500328 1.262074 BFGS: 9868 13:47:35 -17.505116 0.262484 BFGS: 9869 13:47:35 -17.505582 0.218356 BFGS: 9870 13:47:35 -17.500507 1.256277 BFGS: 9871 13:47:35 -17.505853 0.187556 BFGS: 9872 13:47:35 -17.506027 0.164634 BFGS: 9873 13:47:35 -17.500553 1.254812 BFGS: 9874 13:47:35 -17.506144 0.146999 BFGS: 9875 13:47:35 -17.506227 0.132961 BFGS: 9876 13:47:35 -17.500562 1.254637 BFGS: 9877 13:47:35 -17.506087 0.921961 BFGS: 9878 13:47:35 -17.502587 0.426338 BFGS: 9879 13:47:35 -17.504235 0.329460 BFGS: 9880 13:47:35 -17.500331 1.261997 BFGS: 9881 13:47:35 -17.505117 0.262330 BFGS: 9882 13:47:35 -17.505582 0.218249 BFGS: 9883 13:47:35 -17.500509 1.256212 BFGS: 9884 13:47:35 -17.505853 0.187476 BFGS: 9885 13:47:35 -17.506027 0.164572 BFGS: 9886 13:47:35 -17.500556 1.254749 BFGS: 9887 13:47:35 -17.506144 0.146949 BFGS: 9888 13:47:35 -17.506227 0.132920 BFGS: 9889 13:47:35 -17.500564 1.254575 BFGS: 9890 13:47:35 -17.506088 0.921683 BFGS: 9891 13:47:35 -17.502594 0.425937 BFGS: 9892 13:47:35 -17.504238 0.329219 BFGS: 9893 13:47:35 -17.500334 1.261921 BFGS: 9894 13:47:35 -17.505118 0.262176 BFGS: 9895 13:47:35 -17.505582 0.218143 BFGS: 9896 13:47:35 -17.500512 1.256147 BFGS: 9897 13:47:35 -17.505853 0.187397 BFGS: 9898 13:47:35 -17.506027 0.164510 BFGS: 9899 13:47:35 -17.500558 1.254687 BFGS: 9900 13:47:35 -17.506144 0.146899 BFGS: 9901 13:47:35 -17.506227 0.132878 BFGS: 9902 13:47:35 -17.500567 1.254513 BFGS: 9903 13:47:35 -17.506088 0.921406 BFGS: 9904 13:47:35 -17.502601 0.425538 BFGS: 9905 13:47:35 -17.504241 0.328978 BFGS: 9906 13:47:36 -17.500337 1.261845 BFGS: 9907 13:47:36 -17.505119 0.262023 BFGS: 9908 13:47:36 -17.505583 0.218036 BFGS: 9909 13:47:36 -17.500514 1.256083 BFGS: 9910 13:47:36 -17.505853 0.187318 BFGS: 9911 13:47:36 -17.506027 0.164449 BFGS: 9912 13:47:36 -17.500561 1.254625 BFGS: 9913 13:47:36 -17.506143 0.146849 BFGS: 9914 13:47:36 -17.506226 0.132837 BFGS: 9915 13:47:36 -17.500569 1.254452 BFGS: 9916 13:47:36 -17.506089 0.921129 BFGS: 9917 13:47:36 -17.502608 0.425140 BFGS: 9918 13:47:36 -17.504244 0.328738 BFGS: 9919 13:47:36 -17.500340 1.261769 BFGS: 9920 13:47:36 -17.505121 0.261870 BFGS: 9921 13:47:36 -17.505583 0.217930 BFGS: 9922 13:47:36 -17.500517 1.256020 BFGS: 9923 13:47:36 -17.505853 0.187239 BFGS: 9924 13:47:36 -17.506026 0.164387 BFGS: 9925 13:47:36 -17.500563 1.254564 BFGS: 9926 13:47:36 -17.506143 0.146800 BFGS: 9927 13:47:36 -17.506226 0.132796 BFGS: 9928 13:47:36 -17.500572 1.254391 BFGS: 9929 13:47:36 -17.506090 0.920853 BFGS: 9930 13:47:36 -17.502615 0.424743 BFGS: 9931 13:47:36 -17.504247 0.328499 BFGS: 9932 13:47:36 -17.500343 1.261694 BFGS: 9933 13:47:36 -17.505122 0.261717 BFGS: 9934 13:47:36 -17.505584 0.217824 BFGS: 9935 13:47:36 -17.500520 1.255956 BFGS: 9936 13:47:36 -17.505854 0.187160 BFGS: 9937 13:47:36 -17.506026 0.164326 BFGS: 9938 13:47:36 -17.500566 1.254503 BFGS: 9939 13:47:36 -17.506143 0.146750 BFGS: 9940 13:47:36 -17.506226 0.132755 BFGS: 9941 13:47:36 -17.500574 1.254331 BFGS: 9942 13:47:36 -17.506091 0.920577 BFGS: 9943 13:47:36 -17.502622 0.424347 BFGS: 9944 13:47:36 -17.504249 0.328260 BFGS: 9945 13:47:36 -17.500346 1.261619 BFGS: 9946 13:47:36 -17.505123 0.261565 BFGS: 9947 13:47:36 -17.505584 0.217718 BFGS: 9948 13:47:36 -17.500522 1.255893 BFGS: 9949 13:47:36 -17.505854 0.187081 BFGS: 9950 13:47:36 -17.506026 0.164264 BFGS: 9951 13:47:37 -17.500568 1.254442 BFGS: 9952 13:47:37 -17.506143 0.146701 BFGS: 9953 13:47:37 -17.506225 0.132713 BFGS: 9954 13:47:37 -17.500577 1.254270 BFGS: 9955 13:47:37 -17.506091 0.920301 BFGS: 9956 13:47:37 -17.502629 0.423952 BFGS: 9957 13:47:37 -17.504252 0.328022 BFGS: 9958 13:47:37 -17.500348 1.261544 BFGS: 9959 13:47:37 -17.505124 0.261413 BFGS: 9960 13:47:37 -17.505585 0.217613 BFGS: 9961 13:47:37 -17.500525 1.255830 BFGS: 9962 13:47:37 -17.505854 0.187002 BFGS: 9963 13:47:37 -17.506026 0.164203 BFGS: 9964 13:47:37 -17.500571 1.254381 BFGS: 9965 13:47:37 -17.506142 0.146651 BFGS: 9966 13:47:37 -17.506225 0.132672 BFGS: 9967 13:47:37 -17.500579 1.254210 BFGS: 9968 13:47:37 -17.506092 0.920027 BFGS: 9969 13:47:37 -17.502636 0.423558 BFGS: 9970 13:47:37 -17.504255 0.327785 BFGS: 9971 13:47:37 -17.500351 1.261470 BFGS: 9972 13:47:37 -17.505125 0.261262 BFGS: 9973 13:47:37 -17.505585 0.217508 BFGS: 9974 13:47:37 -17.500527 1.255768 BFGS: 9975 13:47:37 -17.505854 0.186924 BFGS: 9976 13:47:37 -17.506026 0.164142 BFGS: 9977 13:47:37 -17.500573 1.254321 BFGS: 9978 13:47:37 -17.506142 0.146602 BFGS: 9979 13:47:37 -17.506225 0.132631 BFGS: 9980 13:47:37 -17.500581 1.254151 BFGS: 9981 13:47:37 -17.506093 0.919753 BFGS: 9982 13:47:37 -17.502643 0.423166 BFGS: 9983 13:47:37 -17.504258 0.327548 BFGS: 9984 13:47:37 -17.500354 1.261396 BFGS: 9985 13:47:37 -17.505127 0.261110 BFGS: 9986 13:47:37 -17.505585 0.217402 BFGS: 9987 13:47:37 -17.500530 1.255705 BFGS: 9988 13:47:37 -17.505854 0.186846 BFGS: 9989 13:47:37 -17.506026 0.164081 BFGS: 9990 13:47:37 -17.500576 1.254261 BFGS: 9991 13:47:37 -17.506142 0.146553 BFGS: 9992 13:47:37 -17.506224 0.132590 BFGS: 9993 13:47:37 -17.500584 1.254091 BFGS: 9994 13:47:37 -17.506093 0.919479 BFGS: 9995 13:47:37 -17.502650 0.422775 BFGS: 9996 13:47:37 -17.504261 0.327311 BFGS: 9997 13:47:38 -17.500357 1.261322 BFGS: 9998 13:47:38 -17.505128 0.260960 BFGS: 9999 13:47:38 -17.505586 0.217298 BFGS: 10000 13:47:38 -17.500532 1.255643 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0847256747298823 eV/Angstrom Maximum stress component: 0.02779168060235954 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 1.31560784e-31 2.85457918e-01] [1.68921811e-17 3.37843622e-17 7.14542082e-01] [6.66666667e-01 3.33333333e-01 6.18791252e-01] [6.66666667e-01 3.33333333e-01 4.78754151e-02] [3.33333333e-01 6.66666667e-01 9.52124585e-01] [3.33333333e-01 6.66666667e-01 3.81208748e-01]] cellpar = Cell([[3.4618907148397033, -3.3549774153779214e-17, -1.2151218175816723e-17], [-1.7309453574198517, 2.998085304176656, -2.499372186639633e-17], [-2.6863684756686725e-17, -5.216058089247358e-16, 10.660850827292077]]) forces = [[-2.73333987e-18 -5.30726133e-17 1.08472567e+00] [ 2.73333987e-18 5.30726133e-17 -1.08472567e+00] [-2.73333987e-18 -5.30726133e-17 1.08472567e+00] [ 2.73333987e-18 5.30726133e-17 -1.08472567e+00] [-2.73333987e-18 -5.30726133e-17 1.08472567e+00] [ 2.73333987e-18 5.30726133e-17 -1.08472567e+00]] stress = [ 2.77916806e-02 2.77916806e-02 -6.74478912e-03 1.18084061e-18 8.58658272e-21 3.79696255e-18] energy per atom = -2.916755365443473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0