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 16:38:39 -101.362461 2.144672 BFGS: 1 16:38:40 -102.043068 1.633279 BFGS: 2 16:38:40 -102.776958 0.842766 BFGS: 3 16:38:40 -103.054210 0.123290 BFGS: 4 16:38:40 -103.058978 0.103715 BFGS: 5 16:38:40 -103.060163 0.113671 BFGS: 6 16:38:40 -103.063007 0.135130 BFGS: 7 16:38:40 -103.065101 0.143333 BFGS: 8 16:38:40 -103.069650 0.159535 BFGS: 9 16:38:40 -103.078747 0.258181 BFGS: 10 16:38:40 -103.088788 0.330573 BFGS: 11 16:38:40 -103.099943 0.379195 BFGS: 12 16:38:40 -103.111890 0.413634 BFGS: 13 16:38:40 -103.124371 0.438798 BFGS: 14 16:38:40 -103.137207 0.457551 BFGS: 15 16:38:40 -103.150276 0.471722 BFGS: 16 16:38:40 -103.163493 0.482530 BFGS: 17 16:38:40 -103.176800 0.490810 BFGS: 18 16:38:40 -103.190159 0.497134 BFGS: 19 16:38:40 -103.203540 0.501897 BFGS: 20 16:38:40 -103.216924 0.505368 BFGS: 21 16:38:40 -103.230297 0.507732 BFGS: 22 16:38:40 -103.243645 0.509110 BFGS: 23 16:38:40 -103.256959 0.509583 BFGS: 24 16:38:40 -103.270229 0.509197 BFGS: 25 16:38:40 -103.283446 0.507975 BFGS: 26 16:38:40 -103.296602 0.505939 BFGS: 27 16:38:40 -103.309686 0.503078 BFGS: 28 16:38:40 -103.322690 0.499378 BFGS: 29 16:38:40 -103.335603 0.494818 BFGS: 30 16:38:40 -103.348415 0.489373 BFGS: 31 16:38:40 -103.361114 0.483004 BFGS: 32 16:38:40 -103.373689 0.475674 BFGS: 33 16:38:40 -103.386127 0.467335 BFGS: 34 16:38:40 -103.398418 0.457935 BFGS: 35 16:38:40 -103.410546 0.447415 BFGS: 36 16:38:40 -103.422501 0.435708 BFGS: 37 16:38:41 -103.434267 0.422740 BFGS: 38 16:38:41 -103.445833 0.408426 BFGS: 39 16:38:41 -103.457184 0.392672 BFGS: 40 16:38:41 -103.468309 0.375371 BFGS: 41 16:38:41 -103.479194 0.356404 BFGS: 42 16:38:41 -103.489830 0.335634 BFGS: 43 16:38:41 -103.500207 0.312912 BFGS: 44 16:38:41 -103.510320 0.302771 BFGS: 45 16:38:41 -103.520168 0.292005 BFGS: 46 16:38:41 -103.529757 0.278795 BFGS: 47 16:38:41 -103.539060 0.262644 BFGS: 48 16:38:41 -103.548066 0.242882 BFGS: 49 16:38:41 -103.556850 0.218387 BFGS: 50 16:38:41 -103.565548 0.187280 BFGS: 51 16:38:41 -103.574354 0.168765 BFGS: 52 16:38:41 -103.583703 0.184553 BFGS: 53 16:38:41 -103.593758 0.191093 BFGS: 54 16:38:41 -103.602408 0.195275 BFGS: 55 16:38:41 -103.610830 0.169582 BFGS: 56 16:38:41 -103.617195 0.115717 BFGS: 57 16:38:41 -103.622356 0.131173 BFGS: 58 16:38:42 -103.625788 0.149116 BFGS: 59 16:38:42 -103.634566 0.192139 BFGS: 60 16:38:42 -103.641632 0.227772 BFGS: 61 16:38:42 -103.648635 0.254272 BFGS: 62 16:38:42 -103.655960 0.264923 BFGS: 63 16:38:42 -103.663651 0.264613 BFGS: 64 16:38:42 -103.671656 0.255277 BFGS: 65 16:38:42 -103.679859 0.237435 BFGS: 66 16:38:42 -103.688085 0.210683 BFGS: 67 16:38:42 -103.696078 0.173775 BFGS: 68 16:38:42 -103.703455 0.124571 BFGS: 69 16:38:42 -103.709452 0.100610 BFGS: 70 16:38:42 -103.712300 0.112922 BFGS: 71 16:38:42 -103.717673 0.126708 BFGS: 72 16:38:42 -103.723024 0.127414 BFGS: 73 16:38:42 -103.727558 0.108118 BFGS: 74 16:38:42 -103.730919 0.074361 BFGS: 75 16:38:42 -103.733224 0.045407 BFGS: 76 16:38:42 -103.734233 0.038272 BFGS: 77 16:38:42 -103.734749 0.033960 BFGS: 78 16:38:42 -103.735405 0.032197 BFGS: 79 16:38:43 -103.736133 0.039881 BFGS: 80 16:38:43 -103.736852 0.049466 BFGS: 81 16:38:43 -103.737625 0.051766 BFGS: 82 16:38:43 -103.739342 0.066358 BFGS: 83 16:38:43 -103.740303 0.073865 BFGS: 84 16:38:43 -103.741347 0.070429 BFGS: 85 16:38:43 -103.744763 0.066431 BFGS: 86 16:38:43 -103.746037 0.066036 BFGS: 87 16:38:43 -103.747669 0.084355 BFGS: 88 16:38:43 -103.749056 0.076906 BFGS: 89 16:38:43 -103.750372 0.061602 BFGS: 90 16:38:43 -103.751466 0.051641 BFGS: 91 16:38:43 -103.752328 0.043333 BFGS: 92 16:38:43 -103.752890 0.037397 BFGS: 93 16:38:43 -103.753202 0.024662 BFGS: 94 16:38:43 -103.753354 0.016884 BFGS: 95 16:38:43 -103.753423 0.016857 BFGS: 96 16:38:43 -103.753462 0.018226 BFGS: 97 16:38:43 -103.753505 0.019496 BFGS: 98 16:38:43 -103.753580 0.023312 BFGS: 99 16:38:44 -103.753730 0.039971 BFGS: 100 16:38:44 -103.754046 0.061997 BFGS: 101 16:38:44 -103.754707 0.088038 BFGS: 102 16:38:44 -103.755897 0.108605 BFGS: 103 16:38:44 -103.757173 0.110546 BFGS: 104 16:38:44 -103.758518 0.101188 BFGS: 105 16:38:44 -103.759836 0.085704 BFGS: 106 16:38:45 -103.761055 0.068129 BFGS: 107 16:38:45 -103.762132 0.054586 BFGS: 108 16:38:45 -103.763053 0.051527 BFGS: 109 16:38:45 -103.763835 0.047364 BFGS: 110 16:38:45 -103.764516 0.047777 BFGS: 111 16:38:46 -103.765149 0.051299 BFGS: 112 16:38:46 -103.765789 0.049659 BFGS: 113 16:38:46 -103.766392 0.043970 BFGS: 114 16:38:46 -103.766746 0.028174 BFGS: 115 16:38:46 -103.766919 0.013578 BFGS: 116 16:38:46 -103.766964 0.012779 BFGS: 117 16:38:46 -103.766991 0.012354 BFGS: 118 16:38:46 -103.767017 0.012235 BFGS: 119 16:38:46 -103.767042 0.012376 BFGS: 120 16:38:46 -103.767070 0.012605 BFGS: 121 16:38:46 -103.767107 0.012795 BFGS: 122 16:38:46 -103.767164 0.015068 BFGS: 123 16:38:46 -103.767253 0.022160 BFGS: 124 16:38:46 -103.767405 0.029481 BFGS: 125 16:38:46 -103.767687 0.042595 BFGS: 126 16:38:46 -103.768220 0.061237 BFGS: 127 16:38:46 -103.769031 0.072672 BFGS: 128 16:38:46 -103.769814 0.070615 BFGS: 129 16:38:46 -103.770446 0.061843 BFGS: 130 16:38:46 -103.770969 0.050094 BFGS: 131 16:38:46 -103.771382 0.036994 BFGS: 132 16:38:46 -103.771679 0.023314 BFGS: 133 16:38:46 -103.771853 0.013882 BFGS: 134 16:38:46 -103.771900 0.007413 BFGS: 135 16:38:47 -103.771907 0.005852 BFGS: 136 16:38:47 -103.771915 0.005613 BFGS: 137 16:38:47 -103.771918 0.005605 BFGS: 138 16:38:47 -103.771922 0.005654 BFGS: 139 16:38:47 -103.771930 0.005744 BFGS: 140 16:38:47 -103.771949 0.006975 BFGS: 141 16:38:47 -103.771995 0.010911 BFGS: 142 16:38:47 -103.772111 0.017298 BFGS: 143 16:38:47 -103.772396 0.027118 BFGS: 144 16:38:47 -103.772741 0.033288 BFGS: 145 16:38:47 -103.773121 0.037050 BFGS: 146 16:38:47 -103.773527 0.039517 BFGS: 147 16:38:47 -103.773952 0.041226 BFGS: 148 16:38:47 -103.774389 0.042473 BFGS: 149 16:38:47 -103.774832 0.043422 BFGS: 150 16:38:47 -103.775285 0.044204 BFGS: 151 16:38:47 -103.775753 0.044861 BFGS: 152 16:38:47 -103.776241 0.045573 BFGS: 153 16:38:47 -103.776750 0.046823 BFGS: 154 16:38:47 -103.777285 0.047917 BFGS: 155 16:38:47 -103.777849 0.048860 BFGS: 156 16:38:47 -103.778443 0.049654 BFGS: 157 16:38:47 -103.779072 0.050301 BFGS: 158 16:38:47 -103.779739 0.050795 BFGS: 159 16:38:47 -103.780457 0.051103 BFGS: 160 16:38:47 -103.781267 0.051022 BFGS: 161 16:38:48 -103.782402 0.048766 BFGS: 162 16:38:48 -103.783445 0.043241 BFGS: 163 16:38:48 -103.784489 0.038274 BFGS: 164 16:38:48 -103.785654 0.051821 BFGS: 165 16:38:48 -103.787565 0.104024 BFGS: 166 16:38:48 -103.791466 0.282201 BFGS: 167 16:38:48 -103.795446 0.458186 BFGS: 168 16:38:48 -103.800850 0.681142 BFGS: 169 16:38:48 -103.809328 1.004328 BFGS: 170 16:38:48 -103.822343 1.446025 BFGS: 171 16:38:48 -103.841975 2.043405 BFGS: 172 16:38:48 -103.866038 2.702499 BFGS: 173 16:38:48 -103.885617 3.196042 BFGS: 174 16:38:48 -103.894363 3.410049 BFGS: 175 16:38:48 -103.905210 3.666917 BFGS: 176 16:38:48 -103.917814 3.953235 BFGS: 177 16:38:48 -103.931929 4.261832 BFGS: 178 16:38:48 -103.947265 4.586321 BFGS: 179 16:38:48 -103.962822 4.908095 BFGS: 180 16:38:48 -103.983220 5.303737 BFGS: 181 16:38:48 -104.006115 5.693438 BFGS: 182 16:38:48 -104.032356 6.020521 BFGS: 183 16:38:48 -104.058994 6.186556 BFGS: 184 16:38:48 -104.084106 6.176770 BFGS: 185 16:38:48 -104.107318 6.036525 BFGS: 186 16:38:48 -104.129529 5.810534 BFGS: 187 16:38:48 -104.151708 5.524447 BFGS: 188 16:38:49 -104.174673 5.191906 BFGS: 189 16:38:49 -104.199140 4.818869 BFGS: 190 16:38:49 -104.225701 4.409187 BFGS: 191 16:38:49 -104.254819 3.964911 BFGS: 192 16:38:49 -104.286664 3.491784 BFGS: 193 16:38:49 -104.321017 3.001021 BFGS: 194 16:38:49 -104.358089 2.621487 BFGS: 195 16:38:49 -104.394451 2.085269 BFGS: 196 16:38:49 -104.430892 1.671389 BFGS: 197 16:38:50 -104.462222 1.236792 BFGS: 198 16:38:50 -104.493487 0.945017 BFGS: 199 16:38:50 -104.510064 0.754362 BFGS: 200 16:38:50 -104.526061 0.614957 BFGS: 201 16:38:50 -104.538328 0.491363 BFGS: 202 16:38:50 -104.546698 0.392757 BFGS: 203 16:38:50 -104.551175 0.301780 BFGS: 204 16:38:50 -104.553032 0.263364 BFGS: 205 16:38:50 -104.557643 0.187740 BFGS: 206 16:38:50 -104.563087 0.119846 BFGS: 207 16:38:51 -104.568650 0.076547 BFGS: 208 16:38:51 -104.573560 0.072728 BFGS: 209 16:38:51 -104.577812 0.072419 BFGS: 210 16:38:51 -104.581715 0.071898 BFGS: 211 16:38:51 -104.585333 0.069963 BFGS: 212 16:38:51 -104.588763 0.079696 BFGS: 213 16:38:51 -104.592046 0.090854 BFGS: 214 16:38:51 -104.595221 0.100631 BFGS: 215 16:38:52 -104.598305 0.108845 BFGS: 216 16:38:52 -104.601189 0.115148 BFGS: 217 16:38:52 -104.603850 0.119587 BFGS: 218 16:38:52 -104.606314 0.122361 BFGS: 219 16:38:52 -104.608588 0.123653 BFGS: 220 16:38:52 -104.610667 0.123628 BFGS: 221 16:38:52 -104.612540 0.122435 BFGS: 222 16:38:52 -104.614187 0.120207 BFGS: 223 16:38:52 -104.615590 0.117048 BFGS: 224 16:38:53 -104.616730 0.113008 BFGS: 225 16:38:53 -104.617607 0.108000 BFGS: 226 16:38:53 -104.618259 0.101902 BFGS: 227 16:38:53 -104.618817 0.095882 BFGS: 228 16:38:53 -104.620204 0.078243 BFGS: 229 16:38:53 -104.621791 0.063881 BFGS: 230 16:38:53 -104.623618 0.052234 BFGS: 231 16:38:53 -104.626022 0.048093 BFGS: 232 16:38:53 -104.628536 0.049488 BFGS: 233 16:38:53 -104.630967 0.063795 BFGS: 234 16:38:54 -104.632625 0.075250 BFGS: 235 16:38:54 -104.633930 0.083856 BFGS: 236 16:38:54 -104.635049 0.090467 BFGS: 237 16:38:54 -104.636113 0.095814 BFGS: 238 16:38:54 -104.637373 0.102226 BFGS: 239 16:38:54 -104.643910 0.222753 BFGS: 240 16:38:54 -104.908544 5.807167 BFGS: 241 16:38:54 -105.181018 0.984837 BFGS: 242 16:38:55 -105.195938 0.945843 BFGS: 243 16:38:55 -105.214993 0.872545 BFGS: 244 16:38:55 -105.235851 0.773923 BFGS: 245 16:38:55 -105.256907 0.652982 BFGS: 246 16:38:55 -105.277046 0.510851 BFGS: 247 16:38:55 -105.295629 0.346783 BFGS: 248 16:38:56 -105.312197 0.166377 BFGS: 249 16:38:56 -105.325909 0.167444 BFGS: 250 16:38:56 -105.339757 0.229905 BFGS: 251 16:38:56 -105.350402 0.435909 BFGS: 252 16:38:56 -105.372266 0.702896 BFGS: 253 16:38:56 -106.168859 2.683882 BFGS: 254 16:38:56 -106.156387 1.188678 BFGS: 255 16:38:56 -106.223474 1.042030 BFGS: 256 16:38:57 -106.276715 0.857298 BFGS: 257 16:38:57 -106.315205 0.254538 BFGS: 258 16:38:57 -106.326644 0.207424 BFGS: 259 16:38:57 -106.340953 0.196827 BFGS: 260 16:38:57 -106.349873 0.200233 BFGS: 261 16:38:57 -106.356681 0.203056 BFGS: 262 16:38:57 -106.362288 0.220052 BFGS: 263 16:38:58 -106.366777 0.256053 BFGS: 264 16:38:58 -106.370296 0.287362 BFGS: 265 16:38:58 -106.373236 0.309677 BFGS: 266 16:38:58 -106.375850 0.319898 BFGS: 267 16:38:58 -106.378371 0.316256 BFGS: 268 16:38:58 -106.380884 0.295735 BFGS: 269 16:38:58 -106.383566 0.253697 BFGS: 270 16:38:58 -106.386299 0.186997 BFGS: 271 16:38:58 -106.389172 0.111232 BFGS: 272 16:38:58 -106.391280 0.071932 BFGS: 273 16:38:58 -106.394145 0.080044 BFGS: 274 16:38:58 -106.395223 0.053771 BFGS: 275 16:38:58 -106.395814 0.058328 BFGS: 276 16:38:58 -106.396394 0.056571 BFGS: 277 16:38:58 -106.396644 0.050800 BFGS: 278 16:38:59 -106.396870 0.044285 BFGS: 279 16:38:59 -106.397032 0.039914 BFGS: 280 16:38:59 -106.397220 0.036576 BFGS: 281 16:38:59 -106.397413 0.032811 BFGS: 282 16:38:59 -106.397679 0.029883 BFGS: 283 16:38:59 -106.397935 0.023659 BFGS: 284 16:38:59 -106.398125 0.021097 BFGS: 285 16:38:59 -106.398218 0.017915 BFGS: 286 16:38:59 -106.398280 0.013188 BFGS: 287 16:38:59 -106.398324 0.014857 BFGS: 288 16:39:00 -106.398365 0.017421 BFGS: 289 16:39:00 -106.398395 0.017060 BFGS: 290 16:39:00 -106.398438 0.020122 BFGS: 291 16:39:00 -106.398452 0.018748 BFGS: 292 16:39:00 -106.398480 0.016787 BFGS: 293 16:39:00 -106.398491 0.017306 BFGS: 294 16:39:00 -106.398521 0.018701 BFGS: 295 16:39:00 -106.398557 0.019968 BFGS: 296 16:39:01 -106.398641 0.028868 BFGS: 297 16:39:01 -106.398805 0.042578 BFGS: 298 16:39:01 -106.399150 0.060035 BFGS: 299 16:39:01 -106.399732 0.070324 BFGS: 300 16:39:01 -106.400341 0.058415 BFGS: 301 16:39:01 -106.400762 0.023784 BFGS: 302 16:39:02 -106.400844 0.007728 BFGS: 303 16:39:02 -106.400859 0.003992 BFGS: 304 16:39:02 -106.400861 0.001405 BFGS: 305 16:39:02 -106.400861 0.000551 BFGS: 306 16:39:02 -106.400861 0.001140 BFGS: 307 16:39:02 -106.400861 0.000185 BFGS: 308 16:39:03 -106.400861 0.000047 BFGS: 309 16:39:03 -106.400861 0.000019 BFGS: 310 16:39:03 -106.400861 0.000010 BFGS: 311 16:39:03 -106.400861 0.000003 BFGS: 312 16:39:04 -106.400861 0.000002 BFGS: 313 16:39:04 -106.400861 0.000001 BFGS: 314 16:39:04 -106.400861 0.000000 BFGS: 315 16:39:04 -106.400861 0.000000 BFGS: 316 16:39:04 -106.400861 0.000000 BFGS: 317 16:39:05 -106.400861 0.000000 Minimization converged after 317 steps. Maximum force component: 8.264080514250679e-09 eV/Angstrom Maximum stress component: 3.079819623803384e-10 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([[6.3969009562673245, -1.367841389336299e-17, 0.5625424489064919], [-1.7242610838785773e-17, 8.56049853343912, 3.677249763551978e-17], [2.77343145764255, 2.8764313897112523e-17, 4.66762147964083]]) forces = [[-1.67140273e-09 5.96377227e-26 7.00139360e-09] [ 1.67140273e-09 -5.96377227e-26 -7.00139360e-09] [ 6.73875023e-09 3.18214854e-26 6.48724205e-09] [-6.73875023e-09 -3.18214854e-26 -6.48724205e-09] [-2.99489174e-09 1.92779534e-09 2.20978508e-09] [ 2.99489174e-09 1.92779534e-09 -2.20978508e-09] [ 2.99489174e-09 -1.92779534e-09 -2.20978508e-09] [-2.99489174e-09 -1.92779534e-09 2.20978508e-09] [ 8.26408051e-09 -5.13431910e-09 1.48192489e-09] [-8.26408051e-09 -5.13431910e-09 -1.48192489e-09] [-8.26408051e-09 5.13431910e-09 -1.48192489e-09] [ 8.26408051e-09 5.13431910e-09 1.48192489e-09] [-4.73832523e-09 -3.65210968e-26 -6.36493282e-09] [ 4.73832523e-09 3.65194085e-26 6.36493282e-09] [-4.13903459e-09 2.08996044e-26 1.17190357e-09] [ 4.13903459e-09 -2.08962279e-26 -1.17190357e-09] [ 5.53199625e-09 -5.77102539e-09 -7.59551766e-09] [-5.53199625e-09 -5.77102539e-09 7.59551766e-09] [-5.53199625e-09 5.77102539e-09 7.59551766e-09] [ 5.53199625e-09 5.77102539e-09 -7.59551766e-09]] stress = [-4.76629969e-11 1.60379804e-10 1.63101197e-11 -4.39583036e-28 -3.07981962e-10 -7.78240859e-28] energy per atom = -5.255794117064706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0