element(s): ['O', 'P'] AFLOW prototype label: A3B2_mP20_11_2e2f_2ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1442', '1.1643151', '0.9266118', '106.9558', '0.46706653', '0.47872488', '0.96598748', '0.81336796', '0.4995277', '0.73948608', '0.64251098', '0.35939865', '0.22228583', '0.5959974', '0.51647433', '0.34482678', '0.59619093', '0.19038668', '0.13841818', '0.57159668', '0.25513751'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'P', 'P', 'P'] representative atom coordinates = [[0.52127512 0.25 0.46706653] [0.18663204 0.25 0.96598748] [0.48352567 0.5959974 0.22228583] [0.80961332 0.59619093 0.34482678] [0.26051392 0.25 0.4995277 ] [0.64060135 0.25 0.64251098] [0.74486249 0.57159668 0.13841818]] spacegroup = 11 cell = [[6.6199, 0, 0], [0, 8.3181, 0], [2.0834908393183, 0, 6.8336417496439]] ========================================= Step Time Energy fmax BFGS: 0 16:59:39 -101.362461 2.1447 BFGS: 1 16:59:40 -102.043068 1.6333 BFGS: 2 16:59:40 -102.776958 0.8428 BFGS: 3 16:59:40 -103.054210 0.1233 BFGS: 4 16:59:40 -103.058978 0.1037 BFGS: 5 16:59:41 -103.060163 0.1137 BFGS: 6 16:59:41 -103.063007 0.1351 BFGS: 7 16:59:42 -103.065101 0.1433 BFGS: 8 16:59:43 -103.069650 0.1595 BFGS: 9 16:59:43 -103.078747 0.2582 BFGS: 10 16:59:44 -103.088788 0.3306 BFGS: 11 16:59:45 -103.099943 0.3792 BFGS: 12 16:59:45 -103.111890 0.4136 BFGS: 13 16:59:46 -103.124371 0.4388 BFGS: 14 16:59:46 -103.137207 0.4576 BFGS: 15 16:59:46 -103.150276 0.4717 BFGS: 16 16:59:46 -103.163493 0.4825 BFGS: 17 16:59:46 -103.176800 0.4908 BFGS: 18 16:59:46 -103.190159 0.4971 BFGS: 19 16:59:46 -103.203540 0.5019 BFGS: 20 16:59:46 -103.216924 0.5054 BFGS: 21 16:59:46 -103.230297 0.5077 BFGS: 22 16:59:47 -103.243645 0.5091 BFGS: 23 16:59:47 -103.256959 0.5096 BFGS: 24 16:59:47 -103.270229 0.5092 BFGS: 25 16:59:48 -103.283446 0.5080 BFGS: 26 16:59:48 -103.296602 0.5059 BFGS: 27 16:59:49 -103.309686 0.5031 BFGS: 28 16:59:50 -103.322690 0.4994 BFGS: 29 16:59:50 -103.335603 0.4948 BFGS: 30 16:59:50 -103.348415 0.4894 BFGS: 31 16:59:51 -103.361114 0.4830 BFGS: 32 16:59:51 -103.373689 0.4757 BFGS: 33 16:59:52 -103.386127 0.4673 BFGS: 34 16:59:52 -103.398418 0.4579 BFGS: 35 16:59:52 -103.410546 0.4474 BFGS: 36 16:59:53 -103.422501 0.4357 BFGS: 37 16:59:53 -103.434267 0.4227 BFGS: 38 16:59:54 -103.445833 0.4084 BFGS: 39 16:59:54 -103.457184 0.3927 BFGS: 40 16:59:55 -103.468309 0.3754 BFGS: 41 16:59:55 -103.479194 0.3564 BFGS: 42 16:59:56 -103.489830 0.3356 BFGS: 43 16:59:56 -103.500207 0.3129 BFGS: 44 16:59:57 -103.510320 0.3028 BFGS: 45 16:59:57 -103.520168 0.2920 BFGS: 46 16:59:58 -103.529757 0.2788 BFGS: 47 16:59:59 -103.539060 0.2626 BFGS: 48 16:59:59 -103.548066 0.2429 BFGS: 49 17:00:00 -103.556850 0.2184 BFGS: 50 17:00:00 -103.565548 0.1873 BFGS: 51 17:00:00 -103.574354 0.1688 BFGS: 52 17:00:01 -103.583703 0.1846 BFGS: 53 17:00:01 -103.593758 0.1911 BFGS: 54 17:00:02 -103.602408 0.1953 BFGS: 55 17:00:02 -103.610830 0.1696 BFGS: 56 17:00:03 -103.617195 0.1157 BFGS: 57 17:00:03 -103.622356 0.1312 BFGS: 58 17:00:03 -103.625788 0.1491 BFGS: 59 17:00:04 -103.634566 0.1921 BFGS: 60 17:00:04 -103.641632 0.2278 BFGS: 61 17:00:05 -103.648635 0.2543 BFGS: 62 17:00:05 -103.655960 0.2649 BFGS: 63 17:00:06 -103.663651 0.2646 BFGS: 64 17:00:06 -103.671656 0.2553 BFGS: 65 17:00:06 -103.679859 0.2374 BFGS: 66 17:00:07 -103.688085 0.2107 BFGS: 67 17:00:07 -103.696078 0.1738 BFGS: 68 17:00:07 -103.703455 0.1246 BFGS: 69 17:00:08 -103.709452 0.1006 BFGS: 70 17:00:08 -103.712300 0.1129 BFGS: 71 17:00:09 -103.717673 0.1267 BFGS: 72 17:00:09 -103.723024 0.1274 BFGS: 73 17:00:10 -103.727558 0.1081 BFGS: 74 17:00:10 -103.730919 0.0744 BFGS: 75 17:00:11 -103.733224 0.0454 BFGS: 76 17:00:11 -103.734233 0.0383 BFGS: 77 17:00:11 -103.734749 0.0340 BFGS: 78 17:00:11 -103.735405 0.0322 BFGS: 79 17:00:11 -103.736133 0.0399 BFGS: 80 17:00:12 -103.736852 0.0495 BFGS: 81 17:00:12 -103.737625 0.0518 BFGS: 82 17:00:13 -103.739342 0.0664 BFGS: 83 17:00:14 -103.740303 0.0739 BFGS: 84 17:00:14 -103.741347 0.0704 BFGS: 85 17:00:15 -103.744763 0.0664 BFGS: 86 17:00:15 -103.746037 0.0660 BFGS: 87 17:00:16 -103.747669 0.0844 BFGS: 88 17:00:17 -103.749056 0.0769 BFGS: 89 17:00:17 -103.750372 0.0616 BFGS: 90 17:00:18 -103.751466 0.0516 BFGS: 91 17:00:18 -103.752328 0.0433 BFGS: 92 17:00:19 -103.752890 0.0374 BFGS: 93 17:00:19 -103.753202 0.0247 BFGS: 94 17:00:20 -103.753354 0.0169 BFGS: 95 17:00:20 -103.753423 0.0169 BFGS: 96 17:00:21 -103.753462 0.0182 BFGS: 97 17:00:22 -103.753505 0.0195 BFGS: 98 17:00:22 -103.753580 0.0233 BFGS: 99 17:00:23 -103.753730 0.0400 BFGS: 100 17:00:24 -103.754046 0.0620 BFGS: 101 17:00:24 -103.754707 0.0880 BFGS: 102 17:00:25 -103.755897 0.1086 BFGS: 103 17:00:25 -103.757173 0.1105 BFGS: 104 17:00:26 -103.758518 0.1012 BFGS: 105 17:00:27 -103.759836 0.0857 BFGS: 106 17:00:28 -103.761055 0.0681 BFGS: 107 17:00:28 -103.762132 0.0546 BFGS: 108 17:00:29 -103.763053 0.0515 BFGS: 109 17:00:29 -103.763835 0.0474 BFGS: 110 17:00:30 -103.764516 0.0478 BFGS: 111 17:00:30 -103.765149 0.0513 BFGS: 112 17:00:31 -103.765789 0.0497 BFGS: 113 17:00:31 -103.766392 0.0440 BFGS: 114 17:00:32 -103.766746 0.0282 BFGS: 115 17:00:32 -103.766919 0.0136 BFGS: 116 17:00:33 -103.766964 0.0128 BFGS: 117 17:00:33 -103.766991 0.0124 BFGS: 118 17:00:34 -103.767017 0.0122 BFGS: 119 17:00:35 -103.767042 0.0124 BFGS: 120 17:00:36 -103.767070 0.0126 BFGS: 121 17:00:36 -103.767107 0.0128 BFGS: 122 17:00:37 -103.767164 0.0151 BFGS: 123 17:00:37 -103.767253 0.0222 BFGS: 124 17:00:38 -103.767405 0.0295 BFGS: 125 17:00:38 -103.767687 0.0426 BFGS: 126 17:00:38 -103.768220 0.0612 BFGS: 127 17:00:39 -103.769031 0.0727 BFGS: 128 17:00:39 -103.769814 0.0706 BFGS: 129 17:00:40 -103.770446 0.0618 BFGS: 130 17:00:40 -103.770969 0.0501 BFGS: 131 17:00:41 -103.771382 0.0370 BFGS: 132 17:00:42 -103.771679 0.0233 BFGS: 133 17:00:42 -103.771853 0.0139 BFGS: 134 17:00:42 -103.771900 0.0074 BFGS: 135 17:00:43 -103.771907 0.0059 BFGS: 136 17:00:43 -103.771915 0.0056 BFGS: 137 17:00:43 -103.771918 0.0056 BFGS: 138 17:00:44 -103.771922 0.0057 BFGS: 139 17:00:45 -103.771930 0.0057 BFGS: 140 17:00:45 -103.771949 0.0070 BFGS: 141 17:00:46 -103.771995 0.0109 BFGS: 142 17:00:46 -103.772111 0.0173 BFGS: 143 17:00:46 -103.772396 0.0271 BFGS: 144 17:00:47 -103.772741 0.0333 BFGS: 145 17:00:47 -103.773121 0.0371 BFGS: 146 17:00:48 -103.773527 0.0395 BFGS: 147 17:00:48 -103.773952 0.0412 BFGS: 148 17:00:49 -103.774389 0.0425 BFGS: 149 17:00:49 -103.774832 0.0434 BFGS: 150 17:00:50 -103.775285 0.0442 BFGS: 151 17:00:50 -103.775753 0.0449 BFGS: 152 17:00:51 -103.776241 0.0456 BFGS: 153 17:00:52 -103.776750 0.0468 BFGS: 154 17:00:52 -103.777285 0.0479 BFGS: 155 17:00:53 -103.777849 0.0489 BFGS: 156 17:00:53 -103.778443 0.0497 BFGS: 157 17:00:54 -103.779072 0.0503 BFGS: 158 17:00:55 -103.779739 0.0508 BFGS: 159 17:00:55 -103.780457 0.0511 BFGS: 160 17:00:56 -103.781267 0.0510 BFGS: 161 17:00:57 -103.782402 0.0488 BFGS: 162 17:00:57 -103.783445 0.0432 BFGS: 163 17:00:57 -103.784489 0.0383 BFGS: 164 17:00:58 -103.785654 0.0518 BFGS: 165 17:00:59 -103.787565 0.1040 BFGS: 166 17:00:59 -103.791466 0.2822 BFGS: 167 17:01:00 -103.795446 0.4582 BFGS: 168 17:01:01 -103.800850 0.6811 BFGS: 169 17:01:01 -103.809328 1.0043 BFGS: 170 17:01:02 -103.822343 1.4460 BFGS: 171 17:01:02 -103.841975 2.0434 BFGS: 172 17:01:03 -103.866038 2.7025 BFGS: 173 17:01:04 -103.885617 3.1960 BFGS: 174 17:01:05 -103.894363 3.4101 BFGS: 175 17:01:05 -103.905210 3.6669 BFGS: 176 17:01:06 -103.917815 3.9532 BFGS: 177 17:01:06 -103.931930 4.2619 BFGS: 178 17:01:06 -103.947267 4.5864 BFGS: 179 17:01:07 -103.962823 4.9081 BFGS: 180 17:01:08 -103.983222 5.3038 BFGS: 181 17:01:08 -104.006116 5.6934 BFGS: 182 17:01:09 -104.032357 6.0205 BFGS: 183 17:01:09 -104.058994 6.1866 BFGS: 184 17:01:10 -104.084105 6.1768 BFGS: 185 17:01:10 -104.107317 6.0365 BFGS: 186 17:01:11 -104.129528 5.8106 BFGS: 187 17:01:11 -104.151707 5.5245 BFGS: 188 17:01:12 -104.174672 5.1919 BFGS: 189 17:01:12 -104.199140 4.8189 BFGS: 190 17:01:13 -104.225700 4.4092 BFGS: 191 17:01:14 -104.254817 3.9650 BFGS: 192 17:01:14 -104.286662 3.4918 BFGS: 193 17:01:15 -104.321015 3.0011 BFGS: 194 17:01:15 -104.358087 2.6216 BFGS: 195 17:01:16 -104.394449 2.0853 BFGS: 196 17:01:16 -104.430891 1.6715 BFGS: 197 17:01:17 -104.462222 1.2368 BFGS: 198 17:01:18 -104.493489 0.9450 BFGS: 199 17:01:18 -104.510065 0.7544 BFGS: 200 17:01:18 -104.526063 0.6150 BFGS: 201 17:01:19 -104.538330 0.4914 BFGS: 202 17:01:19 -104.546701 0.3928 BFGS: 203 17:01:20 -104.551178 0.3018 BFGS: 204 17:01:20 -104.553035 0.2634 BFGS: 205 17:01:21 -104.557646 0.1877 BFGS: 206 17:01:21 -104.563091 0.1198 BFGS: 207 17:01:22 -104.568653 0.0765 BFGS: 208 17:01:22 -104.573563 0.0727 BFGS: 209 17:01:23 -104.577815 0.0724 BFGS: 210 17:01:23 -104.581718 0.0719 BFGS: 211 17:01:23 -104.585336 0.0700 BFGS: 212 17:01:24 -104.588766 0.0797 BFGS: 213 17:01:24 -104.592049 0.0909 BFGS: 214 17:01:25 -104.595224 0.1007 BFGS: 215 17:01:25 -104.598307 0.1089 BFGS: 216 17:01:25 -104.601191 0.1152 BFGS: 217 17:01:26 -104.603852 0.1196 BFGS: 218 17:01:26 -104.606316 0.1224 BFGS: 219 17:01:27 -104.608589 0.1237 BFGS: 220 17:01:27 -104.610668 0.1236 BFGS: 221 17:01:28 -104.612541 0.1225 BFGS: 222 17:01:28 -104.614188 0.1202 BFGS: 223 17:01:28 -104.615590 0.1171 BFGS: 224 17:01:29 -104.616730 0.1130 BFGS: 225 17:01:29 -104.617607 0.1080 BFGS: 226 17:01:29 -104.618259 0.1019 BFGS: 227 17:01:30 -104.618818 0.0959 BFGS: 228 17:01:31 -104.620204 0.0782 BFGS: 229 17:01:31 -104.621792 0.0639 BFGS: 230 17:01:32 -104.623619 0.0522 BFGS: 231 17:01:32 -104.626023 0.0481 BFGS: 232 17:01:33 -104.628537 0.0495 BFGS: 233 17:01:34 -104.630967 0.0638 BFGS: 234 17:01:34 -104.632625 0.0753 BFGS: 235 17:01:35 -104.633929 0.0839 BFGS: 236 17:01:35 -104.635047 0.0905 BFGS: 237 17:01:36 -104.636112 0.0958 BFGS: 238 17:01:36 -104.637371 0.1022 BFGS: 239 17:01:36 -104.643788 0.2191 BFGS: 240 17:01:37 -104.889579 5.6375 BFGS: 241 17:01:38 -105.181791 0.9682 BFGS: 242 17:01:38 -105.196692 0.9287 BFGS: 243 17:01:39 -105.215849 0.8538 BFGS: 244 17:01:39 -105.236799 0.7532 BFGS: 245 17:01:39 -105.257872 0.6303 BFGS: 246 17:01:40 -105.277946 0.4868 BFGS: 247 17:01:40 -105.296381 0.3231 BFGS: 248 17:01:41 -105.312618 0.1633 BFGS: 249 17:01:41 -105.326126 0.1741 BFGS: 250 17:01:42 -105.340683 0.2332 BFGS: 251 17:01:42 -105.353368 0.3594 BFGS: 252 17:01:43 -105.383128 0.6417 BFGS: 253 17:01:43 -105.422206 1.3616 BFGS: 254 17:01:43 -105.488561 2.8425 BFGS: 255 17:01:44 -105.613603 4.9242 BFGS: 256 17:01:45 -105.723462 5.0009 BFGS: 257 17:01:45 -105.850046 3.4989 BFGS: 258 17:01:45 -106.006359 2.5702 BFGS: 259 17:01:46 -106.147182 1.8586 BFGS: 260 17:01:46 -106.264308 1.2406 BFGS: 261 17:01:47 -106.334594 0.7612 BFGS: 262 17:01:47 -106.365178 0.4219 BFGS: 263 17:01:48 -106.373353 0.3073 BFGS: 264 17:01:48 -106.380422 0.2550 BFGS: 265 17:01:48 -106.385691 0.2057 BFGS: 266 17:01:49 -106.390680 0.1432 BFGS: 267 17:01:49 -106.394401 0.0682 BFGS: 268 17:01:50 -106.395799 0.0561 BFGS: 269 17:01:51 -106.396302 0.0530 BFGS: 270 17:01:52 -106.397174 0.0438 BFGS: 271 17:01:52 -106.397614 0.0590 BFGS: 272 17:01:53 -106.397995 0.0754 BFGS: 273 17:01:53 -106.398212 0.0746 BFGS: 274 17:01:54 -106.398494 0.0653 BFGS: 275 17:01:54 -106.398771 0.0536 BFGS: 276 17:01:55 -106.399151 0.0346 BFGS: 277 17:01:55 -106.399452 0.0164 BFGS: 278 17:01:56 -106.399632 0.0132 BFGS: 279 17:01:56 -106.399718 0.0118 BFGS: 280 17:01:56 -106.399789 0.0113 BFGS: 281 17:01:57 -106.399841 0.0103 BFGS: 282 17:01:57 -106.399894 0.0094 BFGS: 283 17:01:57 -106.399927 0.0108 BFGS: 284 17:01:58 -106.400004 0.0166 BFGS: 285 17:01:59 -106.400022 0.0167 BFGS: 286 17:01:59 -106.400051 0.0163 BFGS: 287 17:01:59 -106.400060 0.0168 BFGS: 288 17:02:00 -106.400093 0.0236 BFGS: 289 17:02:00 -106.400124 0.0247 BFGS: 290 17:02:01 -106.400194 0.0286 BFGS: 291 17:02:01 -106.400267 0.0272 BFGS: 292 17:02:01 -106.400333 0.0201 BFGS: 293 17:02:02 -106.400371 0.0133 BFGS: 294 17:02:02 -106.400390 0.0110 BFGS: 295 17:02:03 -106.400399 0.0122 BFGS: 296 17:02:03 -106.400404 0.0145 BFGS: 297 17:02:04 -106.400408 0.0171 BFGS: 298 17:02:04 -106.400416 0.0201 BFGS: 299 17:02:04 -106.400432 0.0240 BFGS: 300 17:02:05 -106.400466 0.0277 BFGS: 301 17:02:05 -106.400531 0.0291 BFGS: 302 17:02:06 -106.400635 0.0245 BFGS: 303 17:02:06 -106.400751 0.0155 BFGS: 304 17:02:07 -106.400829 0.0069 BFGS: 305 17:02:07 -106.400857 0.0034 BFGS: 306 17:02:08 -106.400861 0.0017 BFGS: 307 17:02:08 -106.400861 0.0005 BFGS: 308 17:02:09 -106.400861 0.0003 BFGS: 309 17:02:09 -106.400861 0.0001 BFGS: 310 17:02:10 -106.400861 0.0001 BFGS: 311 17:02:10 -106.400861 0.0000 BFGS: 312 17:02:11 -106.400861 0.0000 BFGS: 313 17:02:11 -106.400861 0.0000 BFGS: 314 17:02:12 -106.400861 0.0000 BFGS: 315 17:02:12 -106.400861 0.0000 BFGS: 316 17:02:13 -106.400861 0.0000 BFGS: 317 17:02:13 -106.400861 0.0000 Minimization converged after 317 steps. Maximum force component: 5.890555596662742e-09 eV/Angstrom Maximum stress component: 5.284957930375543e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.57546044 0.25 0.30376119] [0.42453956 0.75 0.69623881] [0.13369045 0.25 0.18245265] [0.86630955 0.75 0.81754735] [0.43518442 0.59007123 0.24860646] [0.56481558 0.09007123 0.75139354] [0.56481558 0.40992877 0.75139354] [0.43518442 0.90992877 0.24860646] [0.85737632 0.59028577 0.2572991 ] [0.14262368 0.09028577 0.7427009 ] [0.14262368 0.40971423 0.7427009 ] [0.85737632 0.90971423 0.2572991 ] [0.24773911 0.25 0.51230954] [0.75226089 0.75 0.48769046] [0.69196989 0.25 0.51805782] [0.30803011 0.75 0.48194218] [0.76652156 0.57735637 0.01540882] [0.23347844 0.07735637 0.98459118] [0.23347844 0.42264363 0.98459118] [0.76652156 0.92264363 0.01540882]] cellpar = Cell([[6.393415330307643, -1.1900591185478972e-17, 0.6008629737840165], [-1.984017391891474e-17, 8.56049853158979, 9.419446429389377e-18], [2.745412998451325, -7.767548529194298e-18, 4.684156255142035]]) forces = [[ 5.80831556e-09 -1.16212069e-26 1.89317164e-09] [-5.80831556e-09 1.16212069e-26 -1.89317164e-09] [-1.09634760e-09 5.57108372e-28 2.36816254e-09] [ 1.09634760e-09 -5.57108372e-28 -2.36816254e-09] [-1.41815969e-09 1.33862535e-09 3.61664195e-09] [ 1.41815969e-09 1.33862535e-09 -3.61664195e-09] [ 1.41815969e-09 -1.33862535e-09 -3.61664195e-09] [-1.41815969e-09 -1.33862535e-09 3.61664195e-09] [ 4.64650275e-09 -3.65883445e-09 -1.50634685e-09] [-4.64650275e-09 -3.65883445e-09 1.50634685e-09] [-4.64650275e-09 3.65883445e-09 1.50634685e-09] [ 4.64650275e-09 3.65883445e-09 -1.50634685e-09] [-1.87559510e-09 2.63820434e-27 1.24453075e-09] [ 1.87559510e-09 -2.63820434e-27 -1.24453075e-09] [-5.35888322e-09 9.25402689e-27 6.97146862e-10] [ 5.35888322e-09 -9.25444895e-27 -6.97146862e-10] [ 3.60782961e-09 -5.89055560e-09 -3.82693518e-09] [-3.60782961e-09 -5.89055560e-09 3.82693518e-09] [-3.60782961e-09 5.89055560e-09 3.82693518e-09] [ 3.60782961e-09 5.89055560e-09 -3.82693518e-09]] stress = [ 5.28495793e-11 3.67346516e-11 2.92164720e-11 9.12863107e-29 1.32587705e-11 -1.51179495e-29] energy per atom = -5.255794117064682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0