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 16:31:11 -101.362461 2.144672 BFGS: 1 16:31:11 -102.043068 1.633279 BFGS: 2 16:31:11 -102.776958 0.842766 BFGS: 3 16:31:11 -103.054210 0.123290 BFGS: 4 16:31:12 -103.058978 0.103715 BFGS: 5 16:31:12 -103.060163 0.113671 BFGS: 6 16:31:12 -103.063007 0.135130 BFGS: 7 16:31:12 -103.065101 0.143333 BFGS: 8 16:31:12 -103.069650 0.159535 BFGS: 9 16:31:13 -103.078747 0.258181 BFGS: 10 16:31:13 -103.088788 0.330573 BFGS: 11 16:31:13 -103.099943 0.379195 BFGS: 12 16:31:13 -103.111890 0.413634 BFGS: 13 16:31:14 -103.124371 0.438798 BFGS: 14 16:31:14 -103.137207 0.457551 BFGS: 15 16:31:14 -103.150276 0.471722 BFGS: 16 16:31:14 -103.163493 0.482530 BFGS: 17 16:31:15 -103.176800 0.490810 BFGS: 18 16:31:15 -103.190159 0.497134 BFGS: 19 16:31:15 -103.203540 0.501897 BFGS: 20 16:31:15 -103.216924 0.505368 BFGS: 21 16:31:16 -103.230297 0.507732 BFGS: 22 16:31:16 -103.243645 0.509110 BFGS: 23 16:31:16 -103.256959 0.509583 BFGS: 24 16:31:16 -103.270229 0.509197 BFGS: 25 16:31:16 -103.283446 0.507975 BFGS: 26 16:31:17 -103.296602 0.505939 BFGS: 27 16:31:17 -103.309686 0.503078 BFGS: 28 16:31:17 -103.322690 0.499378 BFGS: 29 16:31:17 -103.335603 0.494818 BFGS: 30 16:31:18 -103.348415 0.489373 BFGS: 31 16:31:18 -103.361114 0.483004 BFGS: 32 16:31:18 -103.373689 0.475674 BFGS: 33 16:31:18 -103.386127 0.467335 BFGS: 34 16:31:18 -103.398418 0.457935 BFGS: 35 16:31:19 -103.410546 0.447415 BFGS: 36 16:31:19 -103.422501 0.435708 BFGS: 37 16:31:19 -103.434267 0.422740 BFGS: 38 16:31:19 -103.445833 0.408426 BFGS: 39 16:31:20 -103.457184 0.392672 BFGS: 40 16:31:20 -103.468309 0.375371 BFGS: 41 16:31:20 -103.479194 0.356404 BFGS: 42 16:31:20 -103.489830 0.335634 BFGS: 43 16:31:21 -103.500207 0.312912 BFGS: 44 16:31:21 -103.510320 0.302771 BFGS: 45 16:31:21 -103.520168 0.292005 BFGS: 46 16:31:21 -103.529757 0.278795 BFGS: 47 16:31:22 -103.539060 0.262644 BFGS: 48 16:31:22 -103.548066 0.242882 BFGS: 49 16:31:22 -103.556850 0.218387 BFGS: 50 16:31:22 -103.565548 0.187280 BFGS: 51 16:31:23 -103.574354 0.168765 BFGS: 52 16:31:23 -103.583703 0.184553 BFGS: 53 16:31:23 -103.593758 0.191093 BFGS: 54 16:31:24 -103.602408 0.195275 BFGS: 55 16:31:24 -103.610830 0.169582 BFGS: 56 16:31:24 -103.617195 0.115717 BFGS: 57 16:31:24 -103.622356 0.131173 BFGS: 58 16:31:25 -103.625788 0.149116 BFGS: 59 16:31:25 -103.634566 0.192139 BFGS: 60 16:31:25 -103.641632 0.227772 BFGS: 61 16:31:26 -103.648635 0.254272 BFGS: 62 16:31:26 -103.655960 0.264923 BFGS: 63 16:31:26 -103.663651 0.264613 BFGS: 64 16:31:27 -103.671656 0.255277 BFGS: 65 16:31:27 -103.679859 0.237435 BFGS: 66 16:31:27 -103.688085 0.210683 BFGS: 67 16:31:28 -103.696078 0.173775 BFGS: 68 16:31:28 -103.703455 0.124571 BFGS: 69 16:31:28 -103.709452 0.100610 BFGS: 70 16:31:29 -103.712300 0.112922 BFGS: 71 16:31:29 -103.717673 0.126708 BFGS: 72 16:31:29 -103.723024 0.127414 BFGS: 73 16:31:30 -103.727558 0.108118 BFGS: 74 16:31:30 -103.730919 0.074361 BFGS: 75 16:31:30 -103.733224 0.045407 BFGS: 76 16:31:30 -103.734233 0.038272 BFGS: 77 16:31:31 -103.734749 0.033960 BFGS: 78 16:31:31 -103.735405 0.032197 BFGS: 79 16:31:31 -103.736133 0.039881 BFGS: 80 16:31:32 -103.736852 0.049466 BFGS: 81 16:31:32 -103.737625 0.051766 BFGS: 82 16:31:32 -103.739342 0.066358 BFGS: 83 16:31:33 -103.740303 0.073865 BFGS: 84 16:31:33 -103.741347 0.070429 BFGS: 85 16:31:34 -103.744763 0.066431 BFGS: 86 16:31:34 -103.746037 0.066036 BFGS: 87 16:31:34 -103.747669 0.084355 BFGS: 88 16:31:35 -103.749056 0.076906 BFGS: 89 16:31:35 -103.750372 0.061602 BFGS: 90 16:31:35 -103.751466 0.051641 BFGS: 91 16:31:36 -103.752328 0.043333 BFGS: 92 16:31:36 -103.752890 0.037397 BFGS: 93 16:31:36 -103.753202 0.024662 BFGS: 94 16:31:37 -103.753354 0.016884 BFGS: 95 16:31:37 -103.753423 0.016857 BFGS: 96 16:31:38 -103.753462 0.018226 BFGS: 97 16:31:38 -103.753505 0.019496 BFGS: 98 16:31:38 -103.753580 0.023312 BFGS: 99 16:31:38 -103.753730 0.039971 BFGS: 100 16:31:39 -103.754046 0.061997 BFGS: 101 16:31:39 -103.754707 0.088038 BFGS: 102 16:31:39 -103.755897 0.108605 BFGS: 103 16:31:40 -103.757173 0.110546 BFGS: 104 16:31:40 -103.758518 0.101188 BFGS: 105 16:31:40 -103.759836 0.085704 BFGS: 106 16:31:41 -103.761055 0.068129 BFGS: 107 16:31:41 -103.762132 0.054586 BFGS: 108 16:31:42 -103.763053 0.051527 BFGS: 109 16:31:42 -103.763835 0.047364 BFGS: 110 16:31:42 -103.764516 0.047777 BFGS: 111 16:31:42 -103.765149 0.051299 BFGS: 112 16:31:43 -103.765789 0.049659 BFGS: 113 16:31:43 -103.766392 0.043970 BFGS: 114 16:31:44 -103.766746 0.028174 BFGS: 115 16:31:44 -103.766919 0.013578 BFGS: 116 16:31:44 -103.766964 0.012779 BFGS: 117 16:31:45 -103.766991 0.012354 BFGS: 118 16:31:45 -103.767017 0.012235 BFGS: 119 16:31:45 -103.767042 0.012376 BFGS: 120 16:31:46 -103.767070 0.012605 BFGS: 121 16:31:46 -103.767107 0.012795 BFGS: 122 16:31:46 -103.767164 0.015068 BFGS: 123 16:31:46 -103.767253 0.022160 BFGS: 124 16:31:47 -103.767405 0.029481 BFGS: 125 16:31:47 -103.767687 0.042595 BFGS: 126 16:31:47 -103.768220 0.061237 BFGS: 127 16:31:48 -103.769031 0.072672 BFGS: 128 16:31:48 -103.769814 0.070615 BFGS: 129 16:31:48 -103.770446 0.061843 BFGS: 130 16:31:49 -103.770969 0.050094 BFGS: 131 16:31:49 -103.771382 0.036994 BFGS: 132 16:31:49 -103.771679 0.023314 BFGS: 133 16:31:50 -103.771853 0.013882 BFGS: 134 16:31:50 -103.771900 0.007413 BFGS: 135 16:31:50 -103.771907 0.005852 BFGS: 136 16:31:51 -103.771915 0.005613 BFGS: 137 16:31:51 -103.771918 0.005605 BFGS: 138 16:31:51 -103.771922 0.005654 BFGS: 139 16:31:51 -103.771930 0.005744 BFGS: 140 16:31:52 -103.771949 0.006975 BFGS: 141 16:31:52 -103.771995 0.010911 BFGS: 142 16:31:52 -103.772111 0.017298 BFGS: 143 16:31:53 -103.772396 0.027118 BFGS: 144 16:31:53 -103.772741 0.033288 BFGS: 145 16:31:53 -103.773121 0.037050 BFGS: 146 16:31:54 -103.773527 0.039517 BFGS: 147 16:31:54 -103.773952 0.041226 BFGS: 148 16:31:54 -103.774389 0.042473 BFGS: 149 16:31:55 -103.774832 0.043422 BFGS: 150 16:31:55 -103.775285 0.044204 BFGS: 151 16:31:55 -103.775753 0.044861 BFGS: 152 16:31:56 -103.776241 0.045573 BFGS: 153 16:31:56 -103.776750 0.046823 BFGS: 154 16:31:56 -103.777285 0.047917 BFGS: 155 16:31:57 -103.777849 0.048860 BFGS: 156 16:31:57 -103.778443 0.049654 BFGS: 157 16:31:57 -103.779072 0.050301 BFGS: 158 16:31:57 -103.779739 0.050795 BFGS: 159 16:31:58 -103.780457 0.051103 BFGS: 160 16:31:58 -103.781267 0.051022 BFGS: 161 16:31:58 -103.782402 0.048766 BFGS: 162 16:31:59 -103.783445 0.043241 BFGS: 163 16:31:59 -103.784489 0.038274 BFGS: 164 16:31:59 -103.785654 0.051821 BFGS: 165 16:32:00 -103.787565 0.104024 BFGS: 166 16:32:00 -103.791466 0.282200 BFGS: 167 16:32:00 -103.795446 0.458186 BFGS: 168 16:32:01 -103.800850 0.681141 BFGS: 169 16:32:01 -103.809328 1.004328 BFGS: 170 16:32:01 -103.822343 1.446024 BFGS: 171 16:32:02 -103.841975 2.043405 BFGS: 172 16:32:02 -103.866038 2.702501 BFGS: 173 16:32:02 -103.885617 3.196046 BFGS: 174 16:32:03 -103.894363 3.410053 BFGS: 175 16:32:03 -103.905210 3.666926 BFGS: 176 16:32:03 -103.917815 3.953250 BFGS: 177 16:32:04 -103.931930 4.261854 BFGS: 178 16:32:04 -103.947267 4.586351 BFGS: 179 16:32:05 -103.962823 4.908128 BFGS: 180 16:32:05 -103.983222 5.303757 BFGS: 181 16:32:05 -104.006116 5.693447 BFGS: 182 16:32:06 -104.032357 6.020521 BFGS: 183 16:32:06 -104.058994 6.186556 BFGS: 184 16:32:06 -104.084105 6.176778 BFGS: 185 16:32:07 -104.107317 6.036541 BFGS: 186 16:32:07 -104.129528 5.810557 BFGS: 187 16:32:07 -104.151707 5.524477 BFGS: 188 16:32:08 -104.174672 5.191943 BFGS: 189 16:32:08 -104.199140 4.818911 BFGS: 190 16:32:09 -104.225700 4.409236 BFGS: 191 16:32:09 -104.254817 3.964968 BFGS: 192 16:32:09 -104.286662 3.491849 BFGS: 193 16:32:10 -104.321015 3.001092 BFGS: 194 16:32:10 -104.358087 2.621567 BFGS: 195 16:32:10 -104.394449 2.085345 BFGS: 196 16:32:11 -104.430891 1.671466 BFGS: 197 16:32:11 -104.462222 1.236847 BFGS: 198 16:32:11 -104.493489 0.945049 BFGS: 199 16:32:12 -104.510065 0.754390 BFGS: 200 16:32:12 -104.526063 0.614978 BFGS: 201 16:32:13 -104.538330 0.491384 BFGS: 202 16:32:13 -104.546701 0.392776 BFGS: 203 16:32:13 -104.551178 0.301788 BFGS: 204 16:32:14 -104.553035 0.263372 BFGS: 205 16:32:14 -104.557646 0.187742 BFGS: 206 16:32:14 -104.563091 0.119843 BFGS: 207 16:32:15 -104.568653 0.076549 BFGS: 208 16:32:15 -104.573563 0.072729 BFGS: 209 16:32:15 -104.577815 0.072415 BFGS: 210 16:32:16 -104.581718 0.071893 BFGS: 211 16:32:16 -104.585336 0.069957 BFGS: 212 16:32:16 -104.588766 0.079718 BFGS: 213 16:32:17 -104.592049 0.090876 BFGS: 214 16:32:17 -104.595224 0.100653 BFGS: 215 16:32:17 -104.598307 0.108866 BFGS: 216 16:32:17 -104.601191 0.115169 BFGS: 217 16:32:18 -104.603852 0.119608 BFGS: 218 16:32:18 -104.606316 0.122383 BFGS: 219 16:32:18 -104.608589 0.123675 BFGS: 220 16:32:18 -104.610668 0.123649 BFGS: 221 16:32:19 -104.612541 0.122456 BFGS: 222 16:32:19 -104.614188 0.120227 BFGS: 223 16:32:19 -104.615590 0.117068 BFGS: 224 16:32:19 -104.616730 0.113026 BFGS: 225 16:32:20 -104.617607 0.108016 BFGS: 226 16:32:20 -104.618259 0.101915 BFGS: 227 16:32:20 -104.618818 0.095886 BFGS: 228 16:32:21 -104.620204 0.078243 BFGS: 229 16:32:21 -104.621792 0.063870 BFGS: 230 16:32:21 -104.623619 0.052219 BFGS: 231 16:32:21 -104.626023 0.048096 BFGS: 232 16:32:22 -104.628537 0.049503 BFGS: 233 16:32:22 -104.630967 0.063809 BFGS: 234 16:32:22 -104.632625 0.075262 BFGS: 235 16:32:22 -104.633929 0.083867 BFGS: 236 16:32:23 -104.635047 0.090479 BFGS: 237 16:32:23 -104.636112 0.095826 BFGS: 238 16:32:23 -104.637371 0.102247 BFGS: 239 16:32:24 -104.643788 0.219092 BFGS: 240 16:32:24 -104.889579 5.637486 BFGS: 241 16:32:24 -105.181791 0.968176 BFGS: 242 16:32:25 -105.196692 0.928662 BFGS: 243 16:32:25 -105.215849 0.853778 BFGS: 244 16:32:25 -105.236799 0.753193 BFGS: 245 16:32:26 -105.257872 0.630313 BFGS: 246 16:32:26 -105.277946 0.486799 BFGS: 247 16:32:26 -105.296381 0.323094 BFGS: 248 16:32:27 -105.312618 0.163280 BFGS: 249 16:32:27 -105.326126 0.174100 BFGS: 250 16:32:27 -105.340683 0.233196 BFGS: 251 16:32:27 -105.353368 0.359392 BFGS: 252 16:32:28 -105.383128 0.641698 BFGS: 253 16:32:28 -105.422206 1.361625 BFGS: 254 16:32:28 -105.488561 2.842539 BFGS: 255 16:32:29 -105.613603 4.924230 BFGS: 256 16:32:29 -105.723462 5.000926 BFGS: 257 16:32:29 -105.850046 3.498925 BFGS: 258 16:32:30 -106.006359 2.570203 BFGS: 259 16:32:30 -106.147182 1.858632 BFGS: 260 16:32:30 -106.264308 1.240594 BFGS: 261 16:32:30 -106.334594 0.761169 BFGS: 262 16:32:31 -106.365178 0.421874 BFGS: 263 16:32:31 -106.373353 0.307329 BFGS: 264 16:32:31 -106.380422 0.254999 BFGS: 265 16:32:31 -106.385691 0.205652 BFGS: 266 16:32:32 -106.390680 0.143162 BFGS: 267 16:32:32 -106.394401 0.068156 BFGS: 268 16:32:32 -106.395799 0.056077 BFGS: 269 16:32:33 -106.396302 0.052964 BFGS: 270 16:32:33 -106.397174 0.043769 BFGS: 271 16:32:33 -106.397614 0.058957 BFGS: 272 16:32:34 -106.397995 0.075432 BFGS: 273 16:32:34 -106.398212 0.074641 BFGS: 274 16:32:34 -106.398494 0.065345 BFGS: 275 16:32:34 -106.398771 0.053570 BFGS: 276 16:32:35 -106.399151 0.034575 BFGS: 277 16:32:35 -106.399452 0.016389 BFGS: 278 16:32:35 -106.399632 0.013164 BFGS: 279 16:32:36 -106.399718 0.011781 BFGS: 280 16:32:36 -106.399789 0.011252 BFGS: 281 16:32:36 -106.399841 0.010263 BFGS: 282 16:32:37 -106.399894 0.009410 BFGS: 283 16:32:37 -106.399927 0.010776 BFGS: 284 16:32:37 -106.400004 0.016604 BFGS: 285 16:32:37 -106.400022 0.016708 BFGS: 286 16:32:38 -106.400051 0.016322 BFGS: 287 16:32:38 -106.400060 0.016807 BFGS: 288 16:32:38 -106.400093 0.023630 BFGS: 289 16:32:39 -106.400124 0.024662 BFGS: 290 16:32:39 -106.400194 0.028600 BFGS: 291 16:32:39 -106.400267 0.027165 BFGS: 292 16:32:40 -106.400333 0.020086 BFGS: 293 16:32:40 -106.400371 0.013267 BFGS: 294 16:32:40 -106.400390 0.010952 BFGS: 295 16:32:40 -106.400399 0.012167 BFGS: 296 16:32:41 -106.400404 0.014501 BFGS: 297 16:32:41 -106.400408 0.017100 BFGS: 298 16:32:41 -106.400416 0.020099 BFGS: 299 16:32:42 -106.400432 0.024019 BFGS: 300 16:32:42 -106.400466 0.027719 BFGS: 301 16:32:42 -106.400531 0.029123 BFGS: 302 16:32:43 -106.400635 0.024504 BFGS: 303 16:32:43 -106.400751 0.015523 BFGS: 304 16:32:43 -106.400829 0.006927 BFGS: 305 16:32:43 -106.400857 0.003430 BFGS: 306 16:32:44 -106.400861 0.001711 BFGS: 307 16:32:44 -106.400861 0.000478 BFGS: 308 16:32:44 -106.400861 0.000274 BFGS: 309 16:32:44 -106.400861 0.000149 BFGS: 310 16:32:45 -106.400861 0.000055 BFGS: 311 16:32:45 -106.400861 0.000047 BFGS: 312 16:32:45 -106.400861 0.000006 BFGS: 313 16:32:46 -106.400861 0.000005 BFGS: 314 16:32:46 -106.400861 0.000001 BFGS: 315 16:32:46 -106.400861 0.000000 BFGS: 316 16:32:47 -106.400861 0.000000 BFGS: 317 16:32:47 -106.400861 0.000000 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