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 15:58:17 -3.915920 16.7817 BFGS: 1 15:58:17 -10.027783 29.8045 BFGS: 2 15:58:17 -13.627753 27.1034 BFGS: 3 15:58:17 -17.121888 6.2578 BFGS: 4 15:58:17 -17.227336 1.3286 BFGS: 5 15:58:17 -17.230103 2.2984 BFGS: 6 15:58:17 -17.242658 0.6094 BFGS: 7 15:58:17 -17.268040 1.0795 BFGS: 8 15:58:17 -17.291928 1.5417 BFGS: 9 15:58:17 -17.305722 1.9820 BFGS: 10 15:58:18 -17.314337 2.1269 BFGS: 11 15:58:18 -17.328433 1.8626 BFGS: 12 15:58:18 -17.343674 2.2621 BFGS: 13 15:58:18 -17.339660 1.3549 BFGS: 14 15:58:18 -17.342005 1.0838 BFGS: 15 15:58:18 -17.333511 2.2594 BFGS: 16 15:58:18 -17.342236 2.2664 BFGS: 17 15:58:18 -17.202971 6.9819 BFGS: 18 15:58:18 -17.334666 1.7872 BFGS: 19 15:58:18 -17.335434 2.2629 BFGS: 20 15:58:18 -17.343990 0.8028 BFGS: 21 15:58:18 -17.342571 2.2677 BFGS: 22 15:58:18 -17.344718 0.4265 BFGS: 23 15:58:18 -17.344499 2.2714 BFGS: 24 15:58:18 -17.344953 2.2723 BFGS: 25 15:58:18 -17.082171 8.8596 BFGS: 26 15:58:18 -17.290834 4.7561 BFGS: 27 15:58:18 -17.339656 1.9951 BFGS: 28 15:58:18 -17.338743 2.2586 BFGS: 29 15:58:18 -17.344205 1.4795 BFGS: 30 15:58:18 -17.345789 1.2295 BFGS: 31 15:58:18 -17.341709 2.2648 BFGS: 32 15:58:18 -17.347497 0.9761 BFGS: 33 15:58:18 -17.348370 0.8328 BFGS: 34 15:58:18 -17.342922 2.2706 BFGS: 35 15:58:18 -17.349054 2.2752 BFGS: 36 15:58:18 -17.063421 10.3906 BFGS: 37 15:58:18 -17.344637 1.8624 BFGS: 38 15:58:18 -17.352212 2.2739 BFGS: 39 15:58:18 -17.356151 1.0540 BFGS: 40 15:58:18 -17.359849 0.7978 BFGS: 41 15:58:18 -17.363269 2.2547 BFGS: 42 15:58:18 -17.369888 2.2386 BFGS: 43 15:58:18 -17.392460 2.2054 BFGS: 44 15:58:18 -17.415310 2.1372 BFGS: 45 15:58:18 -17.438438 1.9898 BFGS: 46 15:58:18 -17.460633 0.2919 BFGS: 47 15:58:18 -17.473748 1.4814 BFGS: 48 15:58:18 -17.483668 1.1993 BFGS: 49 15:58:18 -17.490164 0.9202 BFGS: 50 15:58:18 -17.493974 0.6450 BFGS: 51 15:58:18 -17.495396 0.3950 BFGS: 52 15:58:18 -17.495568 0.3513 BFGS: 53 15:58:18 -17.496095 0.2680 BFGS: 54 15:58:19 -17.497349 0.1622 BFGS: 55 15:58:19 -17.502260 0.1233 BFGS: 56 15:58:19 -17.483339 1.5957 BFGS: 57 15:58:19 -17.502974 0.1208 BFGS: 58 15:58:19 -17.503601 0.1200 BFGS: 59 15:58:19 -17.464483 1.8506 BFGS: 60 15:58:19 -17.504839 0.1093 BFGS: 61 15:58:19 -17.505963 0.1016 BFGS: 62 15:58:19 -17.467575 1.7412 BFGS: 63 15:58:19 -17.502165 1.1459 BFGS: 64 15:58:19 -17.500611 0.1029 BFGS: 65 15:58:19 -17.501729 0.0889 BFGS: 66 15:58:19 -17.500151 1.1223 BFGS: 67 15:58:19 -17.502939 0.1173 BFGS: 68 15:58:19 -17.503830 0.1628 BFGS: 69 15:58:19 -17.491730 1.2477 BFGS: 70 15:58:19 -17.504766 0.2157 BFGS: 71 15:58:19 -17.505494 0.2549 BFGS: 72 15:58:19 -17.482185 1.4043 BFGS: 73 15:58:19 -17.506292 0.2955 BFGS: 74 15:58:19 -17.504068 0.9902 BFGS: 75 15:58:19 -17.506422 0.2951 BFGS: 76 15:58:19 -17.506111 0.8566 BFGS: 77 15:58:19 -17.506408 0.7384 BFGS: 78 15:58:19 -17.505951 0.2423 BFGS: 79 15:58:19 -17.506071 0.2519 BFGS: 80 15:58:19 -17.486031 1.2982 BFGS: 81 15:58:19 -17.505296 0.9406 BFGS: 82 15:58:19 -17.501452 0.1203 BFGS: 83 15:58:19 -17.502950 0.0877 BFGS: 84 15:58:19 -17.501938 1.0047 BFGS: 85 15:58:19 -17.504058 0.1527 BFGS: 86 15:58:19 -17.504752 0.2049 BFGS: 87 15:58:19 -17.492295 1.1710 BFGS: 88 15:58:19 -17.505503 0.2634 BFGS: 89 15:58:19 -17.506026 0.3046 BFGS: 90 15:58:19 -17.482185 1.3525 BFGS: 91 15:58:19 -17.504988 0.9269 BFGS: 92 15:58:19 -17.501425 0.1035 BFGS: 93 15:58:19 -17.502810 0.0977 BFGS: 94 15:58:19 -17.500279 1.0405 BFGS: 95 15:58:19 -17.503887 0.1694 BFGS: 96 15:58:19 -17.504600 0.2202 BFGS: 97 15:58:19 -17.491306 1.1930 BFGS: 98 15:58:19 -17.505327 0.2744 BFGS: 99 15:58:19 -17.505854 0.3145 BFGS: 100 15:58:20 -17.482552 1.3473 BFGS: 101 15:58:20 -17.505531 0.8767 BFGS: 102 15:58:20 -17.501409 0.0932 BFGS: 103 15:58:20 -17.502683 0.1111 BFGS: 104 15:58:20 -17.500905 1.0260 BFGS: 105 15:58:20 -17.503674 0.1744 BFGS: 106 15:58:20 -17.504368 0.2212 BFGS: 107 15:58:20 -17.492239 1.1821 BFGS: 108 15:58:20 -17.505085 0.2712 BFGS: 109 15:58:20 -17.505624 0.3096 BFGS: 110 15:58:20 -17.483727 1.3309 BFGS: 111 15:58:20 -17.506225 0.3485 BFGS: 112 15:58:20 -17.503974 0.9580 BFGS: 113 15:58:20 -17.506063 0.7979 BFGS: 114 15:58:20 -17.503613 0.1579 BFGS: 115 15:58:20 -17.504249 0.1992 BFGS: 116 15:58:20 -17.493622 1.1665 BFGS: 117 15:58:20 -17.505007 0.2506 BFGS: 118 15:58:20 -17.505575 0.2901 BFGS: 119 15:58:20 -17.485024 1.3117 BFGS: 120 15:58:20 -17.506200 0.3314 BFGS: 121 15:58:20 -17.504395 0.9481 BFGS: 122 15:58:20 -17.506300 0.3323 BFGS: 123 15:58:20 -17.506146 0.7985 BFGS: 124 15:58:20 -17.506336 0.3270 BFGS: 125 15:58:20 -17.506354 0.6242 BFGS: 126 15:58:20 -17.506406 0.3051 BFGS: 127 15:58:20 -17.506477 0.2378 BFGS: 128 15:58:20 -17.506481 0.2476 BFGS: 129 15:58:20 -17.506483 0.2519 BFGS: 130 15:58:20 -17.506486 0.6380 BFGS: 131 15:58:20 -17.506487 0.2494 BFGS: 132 15:58:20 -17.506489 0.2480 BFGS: 133 15:58:20 -17.506422 0.8018 BFGS: 134 15:58:20 -17.506496 0.5848 BFGS: 135 15:58:20 -17.506438 0.2566 BFGS: 136 15:58:20 -17.506465 0.2456 BFGS: 137 15:58:20 -17.506420 0.8050 BFGS: 138 15:58:20 -17.506479 0.2386 BFGS: 139 15:58:20 -17.506487 0.2360 BFGS: 140 15:58:20 -17.505910 0.9346 BFGS: 141 15:58:20 -17.506432 0.7995 BFGS: 142 15:58:20 -17.505577 0.3354 BFGS: 143 15:58:20 -17.506121 0.2766 BFGS: 144 15:58:20 -17.506167 0.8973 BFGS: 145 15:58:20 -17.506298 0.2448 BFGS: 146 15:58:20 -17.506364 0.2323 BFGS: 147 15:58:21 -17.505731 0.9566 BFGS: 148 15:58:21 -17.506418 0.2256 BFGS: 149 15:58:21 -17.506457 0.2223 BFGS: 150 15:58:21 -17.501031 1.1450 BFGS: 151 15:58:21 -17.505940 0.9301 BFGS: 152 15:58:21 -17.501304 0.4163 BFGS: 153 15:58:21 -17.504032 0.3182 BFGS: 154 15:58:21 -17.502968 1.1022 BFGS: 155 15:58:21 -17.505173 0.2543 BFGS: 156 15:58:21 -17.505635 0.2252 BFGS: 157 15:58:21 -17.502258 1.1196 BFGS: 158 15:58:21 -17.505913 0.2108 BFGS: 159 15:58:21 -17.506104 0.2027 BFGS: 160 15:58:21 -17.489571 1.3544 BFGS: 161 15:58:21 -17.506144 0.8977 BFGS: 162 15:58:21 -17.500039 0.3654 BFGS: 163 15:58:21 -17.502594 0.2958 BFGS: 164 15:58:21 -17.499316 1.1949 BFGS: 165 15:58:21 -17.503978 0.2450 BFGS: 166 15:58:21 -17.504716 0.2172 BFGS: 167 15:58:21 -17.492506 1.3172 BFGS: 168 15:58:21 -17.505297 0.1980 BFGS: 169 15:58:21 -17.505714 0.1863 BFGS: 170 15:58:21 -17.482132 1.4662 BFGS: 171 15:58:21 -17.506232 0.1808 BFGS: 172 15:58:21 -17.504823 1.0177 BFGS: 173 15:58:21 -17.506337 0.1879 BFGS: 174 15:58:21 -17.506312 0.8312 BFGS: 175 15:58:21 -17.506391 0.1985 BFGS: 176 15:58:21 -17.506423 0.2064 BFGS: 177 15:58:21 -17.506395 0.8145 BFGS: 178 15:58:21 -17.506496 0.5139 BFGS: 179 15:58:21 -17.506444 0.2387 BFGS: 180 15:58:21 -17.506462 0.2424 BFGS: 181 15:58:21 -17.505716 0.9377 BFGS: 182 15:58:21 -17.506463 0.7596 BFGS: 183 15:58:21 -17.505701 0.2022 BFGS: 184 15:58:21 -17.506068 0.2320 BFGS: 185 15:58:21 -17.506044 0.8835 BFGS: 186 15:58:21 -17.506220 0.2440 BFGS: 187 15:58:21 -17.506299 0.2467 BFGS: 188 15:58:21 -17.503235 1.0750 BFGS: 189 15:58:21 -17.506444 0.2466 BFGS: 190 15:58:21 -17.506233 0.8721 BFGS: 191 15:58:21 -17.506471 0.2430 BFGS: 192 15:58:21 -17.506491 0.2415 BFGS: 193 15:58:21 -17.495583 1.2649 BFGS: 194 15:58:21 -17.505145 0.9921 BFGS: 195 15:58:22 -17.498886 0.4346 BFGS: 196 15:58:22 -17.502563 0.3160 BFGS: 197 15:58:22 -17.503243 1.1006 BFGS: 198 15:58:22 -17.504158 0.2356 BFGS: 199 15:58:22 -17.504779 0.2056 BFGS: 200 15:58:22 -17.500486 1.1612 BFGS: 201 15:58:22 -17.505210 0.1959 BFGS: 202 15:58:22 -17.505528 0.1922 BFGS: 203 15:58:22 -17.486785 1.3760 BFGS: 204 15:58:22 -17.506087 0.1993 BFGS: 205 15:58:22 -17.505750 0.9434 BFGS: 206 15:58:22 -17.506204 0.2090 BFGS: 207 15:58:22 -17.506291 0.2148 BFGS: 208 15:58:22 -17.474724 1.5384 BFGS: 209 15:58:22 -17.502711 1.0591 BFGS: 210 15:58:22 -17.498618 0.2476 BFGS: 211 15:58:22 -17.501941 0.1057 BFGS: 212 15:58:22 -17.495645 1.1045 BFGS: 213 15:58:22 -17.504146 0.1881 BFGS: 214 15:58:22 -17.504993 0.2591 BFGS: 215 15:58:22 -17.495185 1.1398 BFGS: 216 15:58:22 -17.505515 0.2924 BFGS: 217 15:58:22 -17.505908 0.3126 BFGS: 218 15:58:22 -17.464759 1.7302 BFGS: 219 15:58:22 -17.504153 0.9775 BFGS: 220 15:58:22 -17.500002 0.0931 BFGS: 221 15:58:22 -17.501610 0.1109 BFGS: 222 15:58:22 -17.497226 1.1169 BFGS: 223 15:58:22 -17.502912 0.1821 BFGS: 224 15:58:22 -17.503771 0.2304 BFGS: 225 15:58:22 -17.484922 1.3456 BFGS: 226 15:58:22 -17.504630 0.2779 BFGS: 227 15:58:22 -17.505301 0.3124 BFGS: 228 15:58:22 -17.474199 1.5537 BFGS: 229 15:58:22 -17.506072 0.3428 BFGS: 230 15:58:22 -17.503647 0.9857 BFGS: 231 15:58:22 -17.506242 0.3339 BFGS: 232 15:58:22 -17.505991 0.8374 BFGS: 233 15:58:22 -17.506297 0.7285 BFGS: 234 15:58:22 -17.505871 0.1946 BFGS: 235 15:58:22 -17.506052 0.2304 BFGS: 236 15:58:22 -17.505686 0.8673 BFGS: 237 15:58:22 -17.506166 0.2528 BFGS: 238 15:58:22 -17.506240 0.2649 BFGS: 239 15:58:23 -17.500611 1.0307 BFGS: 240 15:58:23 -17.506397 0.7489 BFGS: 241 15:58:23 -17.501099 0.1950 BFGS: 242 15:58:23 -17.503897 0.0994 BFGS: 243 15:58:23 -17.501784 0.9650 BFGS: 244 15:58:23 -17.505134 0.1865 BFGS: 245 15:58:23 -17.505619 0.2474 BFGS: 246 15:58:23 -17.501532 0.9848 BFGS: 247 15:58:23 -17.505904 0.2801 BFGS: 248 15:58:23 -17.506107 0.3005 BFGS: 249 15:58:23 -17.483941 1.3046 BFGS: 250 15:58:23 -17.504916 0.9340 BFGS: 251 15:58:23 -17.501424 0.1188 BFGS: 252 15:58:23 -17.503047 0.0881 BFGS: 253 15:58:23 -17.500595 1.0116 BFGS: 254 15:58:23 -17.504191 0.1769 BFGS: 255 15:58:23 -17.504848 0.2331 BFGS: 256 15:58:23 -17.491523 1.1627 BFGS: 257 15:58:23 -17.505504 0.2899 BFGS: 258 15:58:23 -17.505961 0.3283 BFGS: 259 15:58:23 -17.481909 1.3518 BFGS: 260 15:58:23 -17.505016 0.9112 BFGS: 261 15:58:23 -17.501502 0.0943 BFGS: 262 15:58:23 -17.502796 0.1152 BFGS: 263 15:58:23 -17.500447 1.0262 BFGS: 264 15:58:23 -17.503796 0.1837 BFGS: 265 15:58:23 -17.504467 0.2321 BFGS: 266 15:58:23 -17.491624 1.1850 BFGS: 267 15:58:23 -17.505158 0.2820 BFGS: 268 15:58:23 -17.505677 0.3190 BFGS: 269 15:58:23 -17.482664 1.3521 BFGS: 270 15:58:23 -17.506070 0.7811 BFGS: 271 15:58:23 -17.501275 0.0848 BFGS: 272 15:58:23 -17.502536 0.1240 BFGS: 273 15:58:23 -17.501129 1.0211 BFGS: 274 15:58:23 -17.503473 0.1817 BFGS: 275 15:58:23 -17.504156 0.2252 BFGS: 276 15:58:23 -17.492563 1.1836 BFGS: 277 15:58:23 -17.504869 0.2710 BFGS: 278 15:58:23 -17.505428 0.3068 BFGS: 279 15:58:23 -17.483950 1.3383 BFGS: 280 15:58:23 -17.506061 0.3428 BFGS: 281 15:58:23 -17.504605 0.9309 BFGS: 282 15:58:23 -17.506174 0.3418 BFGS: 283 15:58:23 -17.506265 0.3409 BFGS: 284 15:58:24 -17.455239 1.9171 BFGS: 285 15:58:24 -17.501606 1.0811 BFGS: 286 15:58:24 -17.499052 0.4108 BFGS: 287 15:58:24 -17.500522 0.3744 BFGS: 288 15:58:24 -17.488035 1.4388 BFGS: 289 15:58:24 -17.502041 0.3309 BFGS: 290 15:58:24 -17.503256 0.2991 BFGS: 291 15:58:24 -17.471819 1.7136 BFGS: 292 15:58:24 -17.504501 0.2665 BFGS: 293 15:58:24 -17.505560 0.2416 BFGS: 294 15:58:24 -17.459237 1.8807 BFGS: 295 15:58:24 -17.505985 0.9295 BFGS: 296 15:58:24 -17.497668 0.4258 BFGS: 297 15:58:24 -17.499674 0.3707 BFGS: 298 15:58:24 -17.496410 1.2874 BFGS: 299 15:58:24 -17.501224 0.3251 BFGS: 300 15:58:24 -17.502426 0.2907 BFGS: 301 15:58:24 -17.480754 1.5786 BFGS: 302 15:58:24 -17.503616 0.2562 BFGS: 303 15:58:24 -17.504602 0.2289 BFGS: 304 15:58:24 -17.466523 1.7848 BFGS: 305 15:58:24 -17.505596 0.2032 BFGS: 306 15:58:24 -17.506343 0.8515 BFGS: 307 15:58:24 -17.505779 0.1996 BFGS: 308 15:58:24 -17.505924 0.1969 BFGS: 309 15:58:24 -17.459285 1.8747 BFGS: 310 15:58:24 -17.504678 1.0413 BFGS: 311 15:58:24 -17.499006 0.3422 BFGS: 312 15:58:24 -17.500383 0.3062 BFGS: 313 15:58:24 -17.496577 1.2883 BFGS: 314 15:58:24 -17.501577 0.2742 BFGS: 315 15:58:24 -17.502568 0.2492 BFGS: 316 15:58:24 -17.482751 1.5454 BFGS: 317 15:58:24 -17.503581 0.2245 BFGS: 318 15:58:24 -17.504463 0.2044 BFGS: 319 15:58:24 -17.469482 1.7428 BFGS: 320 15:58:24 -17.505392 0.1863 BFGS: 321 15:58:24 -17.506234 0.1718 BFGS: 322 15:58:24 -17.455901 1.9233 BFGS: 323 15:58:24 -17.503063 1.1153 BFGS: 324 15:58:24 -17.499468 0.3066 BFGS: 325 15:58:24 -17.500662 0.2757 BFGS: 326 15:58:24 -17.494834 1.3325 BFGS: 327 15:58:24 -17.501746 0.2475 BFGS: 328 15:58:24 -17.502672 0.2253 BFGS: 329 15:58:24 -17.478907 1.6208 BFGS: 330 15:58:25 -17.496798 0.6130 BFGS: 331 15:58:25 -17.503435 0.3485 BFGS: 332 15:58:25 -17.490066 1.4875 BFGS: 333 15:58:25 -17.503805 0.3686 BFGS: 334 15:58:25 -17.505310 0.2634 BFGS: 335 15:58:25 -17.499408 1.2731 BFGS: 336 15:58:25 -17.505774 0.2235 BFGS: 337 15:58:25 -17.506055 0.1921 BFGS: 338 15:58:25 -17.499677 1.2681 BFGS: 339 15:58:25 -17.506234 0.1698 BFGS: 340 15:58:25 -17.506358 0.6580 BFGS: 341 15:58:25 -17.506266 0.1686 BFGS: 342 15:58:25 -17.506291 0.1668 BFGS: 343 15:58:25 -17.492213 1.4552 BFGS: 344 15:58:25 -17.506285 0.2080 BFGS: 345 15:58:25 -17.505749 0.9771 BFGS: 346 15:58:25 -17.506335 0.2076 BFGS: 347 15:58:25 -17.506383 0.2023 BFGS: 348 15:58:25 -17.496950 1.3335 BFGS: 349 15:58:25 -17.505767 0.9730 BFGS: 350 15:58:25 -17.498126 0.6357 BFGS: 351 15:58:25 -17.502815 0.4473 BFGS: 352 15:58:25 -17.498323 1.2956 BFGS: 353 15:58:25 -17.504799 0.3327 BFGS: 354 15:58:25 -17.505654 0.2668 BFGS: 355 15:58:25 -17.498880 1.2802 BFGS: 356 15:58:25 -17.506085 0.2237 BFGS: 357 15:58:25 -17.506342 0.1948 BFGS: 358 15:58:25 -17.498278 1.2999 BFGS: 359 15:58:25 -17.506024 0.9397 BFGS: 360 15:58:25 -17.499872 0.5722 BFGS: 361 15:58:25 -17.503353 0.4157 BFGS: 362 15:58:25 -17.498835 1.2847 BFGS: 363 15:58:25 -17.504950 0.3150 BFGS: 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16:01:51 -17.505853 0.1875 BFGS: 9885 16:01:51 -17.506027 0.1646 BFGS: 9886 16:01:51 -17.500556 1.2547 BFGS: 9887 16:01:51 -17.506144 0.1469 BFGS: 9888 16:01:51 -17.506227 0.1329 BFGS: 9889 16:01:51 -17.500564 1.2546 BFGS: 9890 16:01:51 -17.506088 0.9217 BFGS: 9891 16:01:51 -17.502594 0.4259 BFGS: 9892 16:01:51 -17.504238 0.3292 BFGS: 9893 16:01:51 -17.500334 1.2619 BFGS: 9894 16:01:51 -17.505118 0.2622 BFGS: 9895 16:01:51 -17.505582 0.2181 BFGS: 9896 16:01:51 -17.500512 1.2561 BFGS: 9897 16:01:51 -17.505853 0.1874 BFGS: 9898 16:01:51 -17.506027 0.1645 BFGS: 9899 16:01:51 -17.500558 1.2547 BFGS: 9900 16:01:51 -17.506144 0.1469 BFGS: 9901 16:01:51 -17.506227 0.1329 BFGS: 9902 16:01:51 -17.500567 1.2545 BFGS: 9903 16:01:51 -17.506088 0.9214 BFGS: 9904 16:01:51 -17.502601 0.4255 BFGS: 9905 16:01:51 -17.504241 0.3290 BFGS: 9906 16:01:51 -17.500337 1.2618 BFGS: 9907 16:01:51 -17.505119 0.2620 BFGS: 9908 16:01:51 -17.505583 0.2180 BFGS: 9909 16:01:51 -17.500514 1.2561 BFGS: 9910 16:01:51 -17.505853 0.1873 BFGS: 9911 16:01:51 -17.506027 0.1644 BFGS: 9912 16:01:51 -17.500561 1.2546 BFGS: 9913 16:01:51 -17.506143 0.1468 BFGS: 9914 16:01:51 -17.506226 0.1328 BFGS: 9915 16:01:51 -17.500569 1.2545 BFGS: 9916 16:01:51 -17.506089 0.9211 BFGS: 9917 16:01:51 -17.502608 0.4251 BFGS: 9918 16:01:51 -17.504244 0.3287 BFGS: 9919 16:01:52 -17.500340 1.2618 BFGS: 9920 16:01:52 -17.505121 0.2619 BFGS: 9921 16:01:52 -17.505583 0.2179 BFGS: 9922 16:01:52 -17.500517 1.2560 BFGS: 9923 16:01:52 -17.505853 0.1872 BFGS: 9924 16:01:52 -17.506026 0.1644 BFGS: 9925 16:01:52 -17.500563 1.2546 BFGS: 9926 16:01:52 -17.506143 0.1468 BFGS: 9927 16:01:52 -17.506226 0.1328 BFGS: 9928 16:01:52 -17.500572 1.2544 BFGS: 9929 16:01:52 -17.506090 0.9209 BFGS: 9930 16:01:52 -17.502615 0.4247 BFGS: 9931 16:01:52 -17.504247 0.3285 BFGS: 9932 16:01:52 -17.500343 1.2617 BFGS: 9933 16:01:52 -17.505122 0.2617 BFGS: 9934 16:01:52 -17.505584 0.2178 BFGS: 9935 16:01:52 -17.500520 1.2560 BFGS: 9936 16:01:52 -17.505854 0.1872 BFGS: 9937 16:01:52 -17.506026 0.1643 BFGS: 9938 16:01:52 -17.500566 1.2545 BFGS: 9939 16:01:52 -17.506143 0.1468 BFGS: 9940 16:01:52 -17.506226 0.1328 BFGS: 9941 16:01:52 -17.500574 1.2543 BFGS: 9942 16:01:52 -17.506091 0.9206 BFGS: 9943 16:01:52 -17.502622 0.4243 BFGS: 9944 16:01:52 -17.504249 0.3283 BFGS: 9945 16:01:52 -17.500346 1.2616 BFGS: 9946 16:01:52 -17.505123 0.2616 BFGS: 9947 16:01:52 -17.505584 0.2177 BFGS: 9948 16:01:52 -17.500522 1.2559 BFGS: 9949 16:01:52 -17.505854 0.1871 BFGS: 9950 16:01:52 -17.506026 0.1643 BFGS: 9951 16:01:52 -17.500568 1.2544 BFGS: 9952 16:01:52 -17.506143 0.1467 BFGS: 9953 16:01:52 -17.506225 0.1327 BFGS: 9954 16:01:52 -17.500577 1.2543 BFGS: 9955 16:01:52 -17.506091 0.9203 BFGS: 9956 16:01:52 -17.502629 0.4240 BFGS: 9957 16:01:52 -17.504252 0.3280 BFGS: 9958 16:01:52 -17.500348 1.2615 BFGS: 9959 16:01:52 -17.505124 0.2614 BFGS: 9960 16:01:52 -17.505585 0.2176 BFGS: 9961 16:01:52 -17.500525 1.2558 BFGS: 9962 16:01:52 -17.505854 0.1870 BFGS: 9963 16:01:52 -17.506026 0.1642 BFGS: 9964 16:01:52 -17.500571 1.2544 BFGS: 9965 16:01:53 -17.506142 0.1467 BFGS: 9966 16:01:53 -17.506225 0.1327 BFGS: 9967 16:01:53 -17.500579 1.2542 BFGS: 9968 16:01:53 -17.506092 0.9200 BFGS: 9969 16:01:53 -17.502636 0.4236 BFGS: 9970 16:01:53 -17.504255 0.3278 BFGS: 9971 16:01:53 -17.500351 1.2615 BFGS: 9972 16:01:53 -17.505125 0.2613 BFGS: 9973 16:01:53 -17.505585 0.2175 BFGS: 9974 16:01:53 -17.500527 1.2558 BFGS: 9975 16:01:53 -17.505854 0.1869 BFGS: 9976 16:01:53 -17.506026 0.1641 BFGS: 9977 16:01:53 -17.500573 1.2543 BFGS: 9978 16:01:53 -17.506142 0.1466 BFGS: 9979 16:01:53 -17.506225 0.1326 BFGS: 9980 16:01:53 -17.500581 1.2542 BFGS: 9981 16:01:53 -17.506093 0.9198 BFGS: 9982 16:01:53 -17.502643 0.4232 BFGS: 9983 16:01:53 -17.504258 0.3275 BFGS: 9984 16:01:53 -17.500354 1.2614 BFGS: 9985 16:01:53 -17.505127 0.2611 BFGS: 9986 16:01:53 -17.505585 0.2174 BFGS: 9987 16:01:53 -17.500530 1.2557 BFGS: 9988 16:01:53 -17.505854 0.1868 BFGS: 9989 16:01:53 -17.506026 0.1641 BFGS: 9990 16:01:53 -17.500576 1.2543 BFGS: 9991 16:01:53 -17.506142 0.1466 BFGS: 9992 16:01:53 -17.506224 0.1326 BFGS: 9993 16:01:53 -17.500584 1.2541 BFGS: 9994 16:01:53 -17.506093 0.9195 BFGS: 9995 16:01:53 -17.502650 0.4228 BFGS: 9996 16:01:53 -17.504261 0.3273 BFGS: 9997 16:01:53 -17.500357 1.2613 BFGS: 9998 16:01:53 -17.505128 0.2610 BFGS: 9999 16:01:53 -17.505586 0.2173 BFGS: 10000 16:01:53 -17.500532 1.2556 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