element(s): ['Cl', 'O'] AFLOW prototype label: A2B7_mC36_15_f_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3291', '0.34194053', '0.96720659', '141.7943', '0.32822893', '0.089012897', '0.14347336', '0.22878043', '0.97448156', '0.97336591', '0.095823666', '0.21033056', '0.0018323616', '0.37257814', '0.13086497', '0.37316602', '0.20591167'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.5890129 0.64347336 0.22878043] [0. 0.32822893 0.25 ] [0.47448156 0.47336591 0.09582367] [0.71033056 0.50183236 0.37257814] [0.63086497 0.87316602 0.20591167]] spacegroup = 15 cell = [[14.3291, 0, 0], [0, 4.8997, 0], [-10.890495159886, 0, 8.5717291028419]] ========================================= Step Time Energy fmax BFGS: 0 19:08:35 203.404104 15.814899 BFGS: 1 19:08:36 183.981048 14.556997 BFGS: 2 19:08:37 165.765215 13.146822 BFGS: 3 19:08:38 148.840593 11.837813 BFGS: 4 19:08:39 133.746266 10.509223 BFGS: 5 19:08:41 121.022266 9.395818 BFGS: 6 19:08:41 109.886643 8.414043 BFGS: 7 19:08:42 99.925811 7.521343 BFGS: 8 19:08:42 91.314983 6.736684 BFGS: 9 19:08:44 84.185441 6.066233 BFGS: 10 19:08:45 78.181357 5.600655 BFGS: 11 19:08:46 72.957696 5.147453 BFGS: 12 19:08:47 68.405093 4.768633 BFGS: 13 19:08:48 64.387773 4.451142 BFGS: 14 19:08:49 60.803112 4.185605 BFGS: 15 19:08:50 57.571059 3.966186 BFGS: 16 19:08:51 54.625828 3.790604 BFGS: 17 19:08:52 51.909020 3.660342 BFGS: 18 19:08:54 49.363485 3.580836 BFGS: 19 19:08:55 46.928048 3.560865 BFGS: 20 19:08:56 44.536184 3.608724 BFGS: 21 19:08:57 42.128597 3.721400 BFGS: 22 19:08:58 39.693954 3.868516 BFGS: 23 19:08:59 37.277744 4.003422 BFGS: 24 19:09:00 34.844052 4.110075 BFGS: 25 19:09:01 32.499751 4.167301 BFGS: 26 19:09:02 30.273728 4.168725 BFGS: 27 19:09:03 28.187555 4.113150 BFGS: 28 19:09:03 26.250887 4.002168 BFGS: 29 19:09:04 24.467702 3.838575 BFGS: 30 19:09:05 22.836732 3.626873 BFGS: 31 19:09:06 21.351216 3.382800 BFGS: 32 19:09:07 20.001742 3.140308 BFGS: 33 19:09:09 18.774128 2.921422 BFGS: 34 19:09:10 17.640473 2.794708 BFGS: 35 19:09:11 16.558725 2.852055 BFGS: 36 19:09:12 15.471539 3.208989 BFGS: 37 19:09:13 14.273146 4.044940 BFGS: 38 19:09:13 12.763729 5.714762 BFGS: 39 19:09:15 10.560700 8.894520 BFGS: 40 19:09:16 7.080550 14.139094 BFGS: 41 19:09:16 2.060819 19.802670 BFGS: 42 19:09:17 -3.632695 21.431075 BFGS: 43 19:09:18 -8.463575 18.579778 BFGS: 44 19:09:19 -12.518086 14.006033 BFGS: 45 19:09:19 -15.861574 9.398925 BFGS: 46 19:09:20 -18.230187 5.349448 BFGS: 47 19:09:21 -19.623676 2.029559 BFGS: 48 19:09:22 -20.413634 1.771150 BFGS: 49 19:09:22 -20.995952 1.948406 BFGS: 50 19:09:23 -21.553622 2.367427 BFGS: 51 19:09:24 -22.081165 2.355796 BFGS: 52 19:09:25 -22.552578 2.070449 BFGS: 53 19:09:26 -22.951601 1.663853 BFGS: 54 19:09:27 -23.283497 1.558561 BFGS: 55 19:09:28 -23.563679 1.520981 BFGS: 56 19:09:29 -23.806795 1.491385 BFGS: 57 19:09:29 -24.023166 1.468046 BFGS: 58 19:09:30 -24.219342 1.449406 BFGS: 59 19:09:30 -24.399503 1.434198 BFGS: 60 19:09:31 -24.566526 1.421423 BFGS: 61 19:09:32 -24.722622 1.410320 BFGS: 62 19:09:33 -24.869696 1.400326 BFGS: 63 19:09:33 -25.009559 1.391037 BFGS: 64 19:09:34 -25.144031 1.382184 BFGS: 65 19:09:34 -25.274953 1.373600 BFGS: 66 19:09:34 -25.402203 1.365285 BFGS: 67 19:09:35 -25.531778 1.356994 BFGS: 68 19:09:35 -25.662640 1.348831 BFGS: 69 19:09:35 -25.795918 1.340794 BFGS: 70 19:09:36 -25.932394 1.332886 BFGS: 71 19:09:36 -26.072450 1.325102 BFGS: 72 19:09:37 -26.216058 1.317429 BFGS: 73 19:09:37 -26.362855 1.309844 BFGS: 74 19:09:37 -26.512258 1.302311 BFGS: 75 19:09:38 -26.663554 1.294790 BFGS: 76 19:09:38 -26.816094 1.287205 BFGS: 77 19:09:39 -26.968737 1.288338 BFGS: 78 19:09:39 -27.120952 1.342458 BFGS: 79 19:09:39 -27.272037 1.388994 BFGS: 80 19:09:39 -27.421468 1.427066 BFGS: 81 19:09:39 -27.568799 1.456554 BFGS: 82 19:09:40 -27.718707 1.500048 BFGS: 83 19:09:40 -27.876911 1.524553 BFGS: 84 19:09:40 -28.029550 1.521002 BFGS: 85 19:09:40 -28.176834 1.506683 BFGS: 86 19:09:40 -28.319244 1.488047 BFGS: 87 19:09:40 -28.457312 1.467513 BFGS: 88 19:09:41 -28.591527 1.446039 BFGS: 89 19:09:41 -28.722312 1.424067 BFGS: 90 19:09:41 -28.850019 1.401849 BFGS: 91 19:09:42 -28.974936 1.379551 BFGS: 92 19:09:42 -29.097303 1.357298 BFGS: 93 19:09:42 -29.217310 1.335181 BFGS: 94 19:09:42 -29.335116 1.313272 BFGS: 95 19:09:42 -29.450849 1.291624 BFGS: 96 19:09:42 -29.564612 1.270280 BFGS: 97 19:09:42 -29.676492 1.249273 BFGS: 98 19:09:42 -29.786562 1.228629 BFGS: 99 19:09:42 -29.894880 1.208369 BFGS: 100 19:09:42 -30.001500 1.188510 BFGS: 101 19:09:42 -30.106466 1.169066 BFGS: 102 19:09:42 -30.209820 1.150047 BFGS: 103 19:09:42 -30.311600 1.131461 BFGS: 104 19:09:42 -30.411841 1.113316 BFGS: 105 19:09:42 -30.510577 1.095617 BFGS: 106 19:09:42 -30.607842 1.078368 BFGS: 107 19:09:42 -30.703669 1.061571 BFGS: 108 19:09:42 -30.798091 1.045227 BFGS: 109 19:09:42 -30.891142 1.029337 BFGS: 110 19:09:42 -30.982857 1.013901 BFGS: 111 19:09:42 -31.073269 0.998915 BFGS: 112 19:09:42 -31.162415 0.984378 BFGS: 113 19:09:42 -31.250329 0.970289 BFGS: 114 19:09:42 -31.337049 0.960926 BFGS: 115 19:09:43 -31.422610 0.954749 BFGS: 116 19:09:43 -31.507050 0.948693 BFGS: 117 19:09:43 -31.590406 0.942750 BFGS: 118 19:09:43 -31.672715 0.936913 BFGS: 119 19:09:43 -31.754015 0.931175 BFGS: 120 19:09:43 -31.834343 0.925530 BFGS: 121 19:09:44 -31.913736 0.919971 BFGS: 122 19:09:44 -31.992230 0.914494 BFGS: 123 19:09:45 -32.069863 0.909092 BFGS: 124 19:09:45 -32.146669 0.903761 BFGS: 125 19:09:46 -32.222684 0.898496 BFGS: 126 19:09:47 -32.297943 0.893292 BFGS: 127 19:09:47 -32.372479 0.888146 BFGS: 128 19:09:48 -32.446326 0.883054 BFGS: 129 19:09:49 -32.519515 0.878012 BFGS: 130 19:09:50 -32.592079 0.873017 BFGS: 131 19:09:50 -32.664047 0.868066 BFGS: 132 19:09:51 -32.735449 0.863157 BFGS: 133 19:09:52 -32.806314 0.858286 BFGS: 134 19:09:53 -32.876669 0.853452 BFGS: 135 19:09:54 -32.946541 0.848652 BFGS: 136 19:09:54 -33.015956 0.843885 BFGS: 137 19:09:55 -33.084938 0.839148 BFGS: 138 19:09:56 -33.153510 0.834442 BFGS: 139 19:09:57 -33.221697 0.829763 BFGS: 140 19:09:58 -33.289519 0.825112 BFGS: 141 19:09:59 -33.356997 0.820486 BFGS: 142 19:09:59 -33.424152 0.815885 BFGS: 143 19:10:00 -33.491002 0.811308 BFGS: 144 19:10:01 -33.557566 0.806756 BFGS: 145 19:10:01 -33.623859 0.802225 BFGS: 146 19:10:02 -33.689902 0.797719 BFGS: 147 19:10:03 -33.755704 0.793230 BFGS: 148 19:10:04 -33.821292 0.788773 BFGS: 149 19:10:05 -33.886657 0.784319 BFGS: 150 19:10:07 -33.951857 0.779922 BFGS: 151 19:10:08 -34.016816 0.775472 BFGS: 152 19:10:09 -34.081727 0.771200 BFGS: 153 19:10:10 -34.146223 0.766613 BFGS: 154 19:10:11 -34.211106 0.762763 BFGS: 155 19:10:12 -34.274724 0.757436 BFGS: 156 19:10:13 -34.340075 0.754706 BFGS: 157 19:10:14 -34.402927 0.748782 BFGS: 158 19:10:15 -34.467374 0.745262 BFGS: 159 19:10:16 -34.530795 0.740500 BFGS: 160 19:10:17 -34.594561 0.736363 BFGS: 161 19:10:17 -34.658041 0.731963 BFGS: 162 19:10:18 -34.721546 0.727724 BFGS: 163 19:10:19 -34.784936 0.723438 BFGS: 164 19:10:20 -34.848292 0.719211 BFGS: 165 19:10:21 -34.911580 0.714988 BFGS: 166 19:10:21 -34.974828 0.710799 BFGS: 167 19:10:22 -35.038028 0.706627 BFGS: 168 19:10:23 -35.101191 0.702481 BFGS: 169 19:10:24 -35.164319 0.698358 BFGS: 170 19:10:25 -35.227416 0.694259 BFGS: 171 19:10:26 -35.290486 0.690182 BFGS: 172 19:10:26 -35.353531 0.686130 BFGS: 173 19:10:27 -35.416555 0.682100 BFGS: 174 19:10:28 -35.479559 0.678095 BFGS: 175 19:10:29 -35.542547 0.674112 BFGS: 176 19:10:30 -35.605519 0.670152 BFGS: 177 19:10:31 -35.668477 0.666215 BFGS: 178 19:10:32 -35.731423 0.662301 BFGS: 179 19:10:33 -35.794358 0.658970 BFGS: 180 19:10:34 -35.857281 0.658552 BFGS: 181 19:10:36 -35.920194 0.658114 BFGS: 182 19:10:36 -35.983096 0.657655 BFGS: 183 19:10:37 -36.045988 0.657173 BFGS: 184 19:10:38 -36.108870 0.656669 BFGS: 185 19:10:39 -36.171741 0.656140 BFGS: 186 19:10:41 -36.234599 0.655587 BFGS: 187 19:10:41 -36.297445 0.655008 BFGS: 188 19:10:42 -36.360277 0.654403 BFGS: 189 19:10:43 -36.423093 0.653770 BFGS: 190 19:10:43 -36.485892 0.653110 BFGS: 191 19:10:44 -36.548673 0.652420 BFGS: 192 19:10:44 -36.611432 0.651701 BFGS: 193 19:10:45 -36.674168 0.650952 BFGS: 194 19:10:45 -36.736879 0.650172 BFGS: 195 19:10:46 -36.799562 0.649360 BFGS: 196 19:10:46 -36.862214 0.648516 BFGS: 197 19:10:47 -36.924832 0.647638 BFGS: 198 19:10:47 -36.987413 0.646726 BFGS: 199 19:10:47 -37.049954 0.645781 BFGS: 200 19:10:48 -37.112451 0.644799 BFGS: 201 19:10:48 -37.174900 0.643783 BFGS: 202 19:10:49 -37.237299 0.642729 BFGS: 203 19:10:50 -37.299642 0.641639 BFGS: 204 19:10:50 -37.361927 0.640511 BFGS: 205 19:10:51 -37.424148 0.639345 BFGS: 206 19:10:52 -37.486301 0.638140 BFGS: 207 19:10:52 -37.548382 0.636897 BFGS: 208 19:10:53 -37.610387 0.635613 BFGS: 209 19:10:54 -37.672310 0.634289 BFGS: 210 19:10:54 -37.734147 0.632924 BFGS: 211 19:10:55 -37.795893 0.631518 BFGS: 212 19:10:56 -37.857543 0.630071 BFGS: 213 19:10:56 -37.919092 0.628582 BFGS: 214 19:10:57 -37.980535 0.627050 BFGS: 215 19:10:58 -38.041866 0.625476 BFGS: 216 19:10:58 -38.103080 0.623858 BFGS: 217 19:10:59 -38.164172 0.622198 BFGS: 218 19:11:00 -38.225136 0.620493 BFGS: 219 19:11:00 -38.285967 0.618747 BFGS: 220 19:11:01 -38.346660 0.616952 BFGS: 221 19:11:02 -38.407209 0.615121 BFGS: 222 19:11:03 -38.467608 0.613233 BFGS: 223 19:11:03 -38.527851 0.611319 BFGS: 224 19:11:04 -38.587934 0.609332 BFGS: 225 19:11:05 -38.647849 0.607345 BFGS: 226 19:11:06 -38.707594 0.605245 BFGS: 227 19:11:06 -38.767158 0.603207 BFGS: 228 19:11:07 -38.826544 0.600954 BFGS: 229 19:11:08 -38.885733 0.598930 BFGS: 230 19:11:09 -38.944740 0.596417 BFGS: 231 19:11:10 -39.003524 0.594591 BFGS: 232 19:11:10 -39.062141 0.591501 BFGS: 233 19:11:11 -39.120482 0.590429 BFGS: 234 19:11:12 -39.178715 0.585793 BFGS: 235 19:11:13 -39.236537 0.587204 BFGS: 236 19:11:13 -39.294457 0.578012 BFGS: 237 19:11:14 -39.351576 0.587198 BFGS: 238 19:11:14 -39.409396 0.565736 BFGS: 239 19:11:15 -39.465524 0.591434 BFGS: 240 19:11:15 -39.523139 0.560532 BFGS: 241 19:11:16 -39.578850 0.583539 BFGS: 242 19:11:17 -39.635490 0.567721 BFGS: 243 19:11:18 -39.691120 0.576145 BFGS: 244 19:11:18 -39.746923 0.570154 BFGS: 245 19:11:19 -39.802196 0.572483 BFGS: 246 19:11:19 -39.857345 0.569781 BFGS: 247 19:11:20 -39.912123 0.569961 BFGS: 248 19:11:20 -39.966670 0.568263 BFGS: 249 19:11:21 -40.020893 0.567596 BFGS: 250 19:11:22 -40.074843 0.566153 BFGS: 251 19:11:22 -40.128480 0.565077 BFGS: 252 19:11:23 -40.181821 0.563634 BFGS: 253 19:11:23 -40.234848 0.562305 BFGS: 254 19:11:23 -40.287565 0.560770 BFGS: 255 19:11:23 -40.339962 0.559246 BFGS: 256 19:11:23 -40.392037 0.557586 BFGS: 257 19:11:24 -40.443783 0.555893 BFGS: 258 19:11:24 -40.495197 0.554095 BFGS: 259 19:11:25 -40.546273 0.552245 BFGS: 260 19:11:25 -40.597007 0.550305 BFGS: 261 19:11:26 -40.647394 0.548304 BFGS: 262 19:11:27 -40.697428 0.546222 BFGS: 263 19:11:28 -40.747106 0.544075 BFGS: 264 19:11:29 -40.796422 0.541852 BFGS: 265 19:11:30 -40.845371 0.539563 BFGS: 266 19:11:31 -40.893948 0.537200 BFGS: 267 19:11:32 -40.942149 0.534771 BFGS: 268 19:11:33 -40.989968 0.532272 BFGS: 269 19:11:35 -41.037400 0.529706 BFGS: 270 19:11:36 -41.084440 0.527072 BFGS: 271 19:11:37 -41.131083 0.524373 BFGS: 272 19:11:37 -41.177324 0.521607 BFGS: 273 19:11:39 -41.223157 0.518777 BFGS: 274 19:11:40 -41.268579 0.515881 BFGS: 275 19:11:40 -41.313582 0.512923 BFGS: 276 19:11:42 -41.358163 0.509900 BFGS: 277 19:11:42 -41.402316 0.506815 BFGS: 278 19:11:43 -41.446035 0.503668 BFGS: 279 19:11:43 -41.489315 0.500459 BFGS: 280 19:11:44 -41.532151 0.497189 BFGS: 281 19:11:45 -41.574538 0.493859 BFGS: 282 19:11:46 -41.616469 0.490468 BFGS: 283 19:11:46 -41.657940 0.487018 BFGS: 284 19:11:47 -41.698945 0.483508 BFGS: 285 19:11:48 -41.739478 0.479940 BFGS: 286 19:11:48 -41.779534 0.476312 BFGS: 287 19:11:49 -41.819107 0.472627 BFGS: 288 19:11:50 -41.858191 0.468882 BFGS: 289 19:11:51 -41.896780 0.465082 BFGS: 290 19:11:52 -41.934869 0.461220 BFGS: 291 19:11:53 -41.972452 0.457304 BFGS: 292 19:11:54 -42.009523 0.453326 BFGS: 293 19:11:56 -42.046075 0.449295 BFGS: 294 19:11:56 -42.082103 0.445200 BFGS: 295 19:11:57 -42.117600 0.441053 BFGS: 296 19:11:58 -42.152561 0.436838 BFGS: 297 19:11:58 -42.186978 0.434566 BFGS: 298 19:11:59 -42.220845 0.432933 BFGS: 299 19:12:00 -42.254156 0.431221 BFGS: 300 19:12:00 -42.286904 0.429383 BFGS: 301 19:12:01 -42.319082 0.427475 BFGS: 302 19:12:02 -42.350685 0.425414 BFGS: 303 19:12:03 -42.381703 0.423309 BFGS: 304 19:12:04 -42.412132 0.420998 BFGS: 305 19:12:05 -42.441961 0.418701 BFGS: 306 19:12:05 -42.471188 0.416094 BFGS: 307 19:12:06 -42.499798 0.413638 BFGS: 308 19:12:07 -42.527795 0.410643 BFGS: 309 19:12:08 -42.555154 0.408127 BFGS: 310 19:12:09 -42.581894 0.404538 BFGS: 311 19:12:10 -42.607966 0.402240 BFGS: 312 19:12:11 -42.633424 0.397547 BFGS: 313 19:12:12 -42.658164 0.396243 BFGS: 314 19:12:12 -42.682328 0.389091 BFGS: 315 19:12:13 -42.705672 0.390973 BFGS: 316 19:12:14 -42.728561 0.377629 BFGS: 317 19:12:16 -42.750390 0.388680 BFGS: 318 19:12:16 -42.772087 0.360149 BFGS: 319 19:12:17 -42.792238 0.390409 BFGS: 320 19:12:18 -42.812709 0.344799 BFGS: 321 19:12:19 -42.831392 0.378129 BFGS: 322 19:12:21 -42.850176 0.347049 BFGS: 323 19:12:22 -42.867646 0.360566 BFGS: 324 19:12:23 -42.884724 0.345072 BFGS: 325 19:12:23 -42.900835 0.347155 BFGS: 326 19:12:24 -42.916323 0.337383 BFGS: 327 19:12:24 -42.930971 0.334424 BFGS: 328 19:12:25 -42.944909 0.326100 BFGS: 329 19:12:26 -42.958053 0.320465 BFGS: 330 19:12:28 -42.970459 0.311973 BFGS: 331 19:12:31 -42.982094 0.304468 BFGS: 332 19:12:31 -42.992992 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0.006660 BFGS: 4196 19:45:53 -44.472050 0.006598 BFGS: 4197 19:45:54 -44.472066 0.006676 BFGS: 4198 19:45:56 -44.472083 0.006619 BFGS: 4199 19:45:57 -44.472099 0.006694 BFGS: 4200 19:45:58 -44.472115 0.006640 BFGS: 4201 19:45:58 -44.472131 0.006713 BFGS: 4202 19:45:59 -44.472147 0.006658 BFGS: 4203 19:46:00 -44.472164 0.006733 BFGS: 4204 19:46:00 -44.472180 0.006676 BFGS: 4205 19:46:00 -44.472196 0.006753 BFGS: 4206 19:46:00 -44.472212 0.006692 BFGS: 4207 19:46:00 -44.472228 0.006774 BFGS: 4208 19:46:00 -44.472244 0.006706 BFGS: 4209 19:46:01 -44.472260 0.006797 BFGS: 4210 19:46:01 -44.472276 0.006720 BFGS: 4211 19:46:02 -44.472292 0.006820 BFGS: 4212 19:46:02 -44.472307 0.006734 BFGS: 4213 19:46:03 -44.472323 0.006843 BFGS: 4214 19:46:04 -44.472339 0.006749 BFGS: 4215 19:46:04 -44.472355 0.006867 BFGS: 4216 19:46:05 -44.472370 0.006766 BFGS: 4217 19:46:05 -44.472386 0.006889 BFGS: 4218 19:46:06 -44.472402 0.006785 BFGS: 4219 19:46:06 -44.472417 0.006911 BFGS: 4220 19:46:07 -44.472433 0.006806 BFGS: 4221 19:46:08 -44.472448 0.006931 BFGS: 4222 19:46:09 -44.472464 0.006830 BFGS: 4223 19:46:10 -44.472479 0.006952 BFGS: 4224 19:46:11 -44.472495 0.006855 BFGS: 4225 19:46:12 -44.472510 0.006971 BFGS: 4226 19:46:13 -44.472525 0.006882 BFGS: 4227 19:46:15 -44.472540 0.006987 BFGS: 4228 19:46:15 -44.472556 0.006914 BFGS: 4229 19:46:15 -44.472571 0.006999 BFGS: 4230 19:46:16 -44.472586 0.006950 BFGS: 4231 19:46:18 -44.472601 0.007008 BFGS: 4232 19:46:19 -44.472616 0.006988 BFGS: 4233 19:46:20 -44.472631 0.007016 BFGS: 4234 19:46:21 -44.472647 0.007024 BFGS: 4235 19:46:22 -44.472661 0.007024 BFGS: 4236 19:46:23 -44.472676 0.007058 BFGS: 4237 19:46:23 -44.472691 0.007031 BFGS: 4238 19:46:24 -44.472706 0.007091 BFGS: 4239 19:46:25 -44.472721 0.007036 BFGS: 4240 19:46:26 -44.472736 0.007124 BFGS: 4241 19:46:27 -44.472751 0.007039 BFGS: 4242 19:46:27 -44.472765 0.007159 BFGS: 4243 19:46:28 -44.472780 0.007040 BFGS: 4244 19:46:29 -44.472795 0.007195 BFGS: 4245 19:46:29 -44.472809 0.007045 BFGS: 4246 19:46:29 -44.472824 0.007226 BFGS: 4247 19:46:30 -44.472838 0.007063 BFGS: 4248 19:46:31 -44.472853 0.007247 BFGS: 4249 19:46:31 -44.472867 0.007094 BFGS: 4250 19:46:32 -44.472881 0.007261 BFGS: 4251 19:46:32 -44.472896 0.007134 BFGS: 4252 19:46:33 -44.472910 0.007273 BFGS: 4253 19:46:34 -44.472924 0.007174 BFGS: 4254 19:46:35 -44.472939 0.007287 BFGS: 4255 19:46:35 -44.472953 0.007211 BFGS: 4256 19:46:35 -44.472967 0.007304 BFGS: 4257 19:46:36 -44.472981 0.007244 BFGS: 4258 19:46:37 -44.472995 0.007322 BFGS: 4259 19:46:37 -44.473009 0.007273 BFGS: 4260 19:46:38 -44.473023 0.007342 BFGS: 4261 19:46:38 -44.473037 0.007298 BFGS: 4262 19:46:38 -44.473051 0.007362 BFGS: 4263 19:46:39 -44.473065 0.007320 BFGS: 4264 19:46:39 -44.473079 0.007382 BFGS: 4265 19:46:40 -44.473092 0.007338 BFGS: 4266 19:46:40 -44.473106 0.007401 BFGS: 4267 19:46:41 -44.473120 0.007354 BFGS: 4268 19:46:41 -44.473133 0.007421 BFGS: 4269 19:46:42 -44.473147 0.007366 BFGS: 4270 19:46:43 -44.473161 0.007441 BFGS: 4271 19:46:43 -44.473174 0.007375 BFGS: 4272 19:46:44 -44.473187 0.007462 BFGS: 4273 19:46:46 -44.473201 0.007380 BFGS: 4274 19:46:48 -44.473214 0.007485 BFGS: 4275 19:46:50 -44.473228 0.007381 BFGS: 4276 19:46:51 -44.473241 0.007510 BFGS: 4277 19:46:53 -44.473254 0.007380 BFGS: 4278 19:46:55 -44.473267 0.007535 BFGS: 4279 19:46:57 -44.473281 0.007381 BFGS: 4280 19:46:59 -44.473294 0.007558 BFGS: 4281 19:47:01 -44.473307 0.007390 BFGS: 4282 19:47:03 -44.473320 0.007574 BFGS: 4283 19:47:04 -44.473333 0.007411 BFGS: 4284 19:47:05 -44.473346 0.007584 BFGS: 4285 19:47:07 -44.473358 0.007439 BFGS: 4286 19:47:09 -44.473371 0.007591 BFGS: 4287 19:47:10 -44.473384 0.007471 BFGS: 4288 19:47:11 -44.473397 0.007597 BFGS: 4289 19:47:13 -44.473409 0.007500 BFGS: 4290 19:47:14 -44.473422 0.007605 BFGS: 4291 19:47:15 -44.473435 0.007525 BFGS: 4292 19:47:16 -44.473447 0.007615 BFGS: 4293 19:47:17 -44.473460 0.007546 BFGS: 4294 19:47:18 -44.473472 0.007625 BFGS: 4295 19:47:19 -44.473485 0.007563 BFGS: 4296 19:47:19 -44.473497 0.007635 BFGS: 4297 19:47:21 -44.473509 0.007575 BFGS: 4298 19:47:22 -44.473521 0.007645 BFGS: 4299 19:47:23 -44.473534 0.007585 BFGS: 4300 19:47:24 -44.473546 0.007654 BFGS: 4301 19:47:26 -44.473558 0.007590 BFGS: 4302 19:47:27 -44.473570 0.007663 BFGS: 4303 19:47:29 -44.473582 0.007591 BFGS: 4304 19:47:29 -44.473594 0.007672 BFGS: 4305 19:47:31 -44.473606 0.007589 BFGS: 4306 19:47:32 -44.473618 0.007681 BFGS: 4307 19:47:33 -44.473630 0.007582 BFGS: 4308 19:47:34 -44.473641 0.007691 BFGS: 4309 19:47:36 -44.473653 0.007571 BFGS: 4310 19:47:37 -44.473665 0.007703 BFGS: 4311 19:47:38 -44.473676 0.007559 BFGS: 4312 19:47:40 -44.473688 0.007715 BFGS: 4313 19:47:42 -44.473700 0.007547 BFGS: 4314 19:47:43 -44.473711 0.007723 BFGS: 4315 19:47:44 -44.473722 0.007543 BFGS: 4316 19:47:46 -44.473734 0.007726 BFGS: 4317 19:47:48 -44.473745 0.007547 BFGS: 4318 19:47:49 -44.473756 0.007722 BFGS: 4319 19:47:50 -44.473767 0.007559 BFGS: 4320 19:47:51 -44.473779 0.007714 BFGS: 4321 19:47:53 -44.473790 0.007573 BFGS: 4322 19:47:54 -44.473801 0.007705 BFGS: 4323 19:47:56 -44.473812 0.007585 BFGS: 4324 19:47:58 -44.473823 0.007696 BFGS: 4325 19:48:00 -44.473834 0.007593 BFGS: 4326 19:48:01 -44.473844 0.007687 BFGS: 4327 19:48:02 -44.473855 0.007597 BFGS: 4328 19:48:03 -44.473866 0.007679 BFGS: 4329 19:48:04 -44.473877 0.007595 BFGS: 4330 19:48:04 -44.473887 0.007670 BFGS: 4331 19:48:06 -44.473898 0.007589 BFGS: 4332 19:48:07 -44.473908 0.007660 BFGS: 4333 19:48:07 -44.473919 0.007579 BFGS: 4334 19:48:08 -44.473929 0.007649 BFGS: 4335 19:48:08 -44.473939 0.007564 BFGS: 4336 19:48:09 -44.473950 0.007637 BFGS: 4337 19:48:10 -44.473960 0.007544 BFGS: 4338 19:48:10 -44.473970 0.007625 BFGS: 4339 19:48:11 -44.473980 0.007520 BFGS: 4340 19:48:12 -44.473990 0.007612 BFGS: 4341 19:48:12 -44.474000 0.007490 BFGS: 4342 19:48:13 -44.474010 0.007600 BFGS: 4343 19:48:13 -44.474020 0.007457 BFGS: 4344 19:48:14 -44.474030 0.007588 BFGS: 4345 19:48:15 -44.474039 0.007421 BFGS: 4346 19:48:15 -44.474049 0.007575 BFGS: 4347 19:48:16 -44.474059 0.007386 BFGS: 4348 19:48:17 -44.474068 0.007559 BFGS: 4349 19:48:17 -44.474078 0.007357 BFGS: 4350 19:48:18 -44.474087 0.007536 BFGS: 4351 19:48:18 -44.474097 0.007336 BFGS: 4352 19:48:18 -44.474106 0.007507 BFGS: 4353 19:48:20 -44.474115 0.007321 BFGS: 4354 19:48:21 -44.474124 0.007473 BFGS: 4355 19:48:22 -44.474133 0.007307 BFGS: 4356 19:48:23 -44.474143 0.007437 BFGS: 4357 19:48:24 -44.474152 0.007292 BFGS: 4358 19:48:24 -44.474160 0.007400 BFGS: 4359 19:48:25 -44.474169 0.007272 BFGS: 4360 19:48:26 -44.474178 0.007361 BFGS: 4361 19:48:27 -44.474187 0.007246 BFGS: 4362 19:48:28 -44.474196 0.007322 BFGS: 4363 19:48:29 -44.474204 0.007215 BFGS: 4364 19:48:30 -44.474213 0.007280 BFGS: 4365 19:48:31 -44.474221 0.007179 BFGS: 4366 19:48:32 -44.474230 0.007235 BFGS: 4367 19:48:33 -44.474238 0.007138 BFGS: 4368 19:48:33 -44.474246 0.007187 BFGS: 4369 19:48:34 -44.474255 0.007093 BFGS: 4370 19:48:35 -44.474263 0.007135 BFGS: 4371 19:48:36 -44.474271 0.007045 BFGS: 4372 19:48:37 -44.474279 0.007076 BFGS: 4373 19:48:38 -44.474287 0.006995 BFGS: 4374 19:48:38 -44.474295 0.007010 BFGS: 4375 19:48:39 -44.474302 0.006944 BFGS: 4376 19:48:39 -44.474310 0.006934 BFGS: 4377 19:48:40 -44.474318 0.006894 BFGS: 4378 19:48:41 -44.474326 0.006845 BFGS: 4379 19:48:42 -44.474333 0.006846 BFGS: 4380 19:48:43 -44.474341 0.006739 BFGS: 4381 19:48:44 -44.474348 0.006804 BFGS: 4382 19:48:44 -44.474355 0.006615 BFGS: 4383 19:48:45 -44.474362 0.006771 BFGS: 4384 19:48:45 -44.474370 0.006478 BFGS: 4385 19:48:46 -44.474377 0.006735 BFGS: 4386 19:48:47 -44.474384 0.006367 BFGS: 4387 19:48:47 -44.474391 0.006669 BFGS: 4388 19:48:48 -44.474397 0.006314 BFGS: 4389 19:48:49 -44.474404 0.006570 BFGS: 4390 19:48:50 -44.474411 0.006292 BFGS: 4391 19:48:51 -44.474417 0.006467 BFGS: 4392 19:48:53 -44.474424 0.006263 BFGS: 4393 19:48:55 -44.474430 0.006371 BFGS: 4394 19:48:56 -44.474437 0.006216 BFGS: 4395 19:48:57 -44.474443 0.006279 BFGS: 4396 19:48:59 -44.474449 0.006154 BFGS: 4397 19:49:00 -44.474456 0.006187 BFGS: 4398 19:49:01 -44.474462 0.006077 BFGS: 4399 19:49:02 -44.474468 0.006092 BFGS: 4400 19:49:04 -44.474473 0.005989 BFGS: 4401 19:49:04 -44.474479 0.005991 BFGS: 4402 19:49:06 -44.474485 0.005890 BFGS: 4403 19:49:06 -44.474491 0.005884 BFGS: 4404 19:49:08 -44.474496 0.005781 BFGS: 4405 19:49:08 -44.474502 0.005770 BFGS: 4406 19:49:09 -44.474507 0.005661 BFGS: 4407 19:49:10 -44.474512 0.005650 BFGS: 4408 19:49:10 -44.474517 0.005531 BFGS: 4409 19:49:11 -44.474523 0.005523 BFGS: 4410 19:49:11 -44.474528 0.005389 BFGS: 4411 19:49:12 -44.474533 0.005391 BFGS: 4412 19:49:13 -44.474537 0.005234 BFGS: 4413 19:49:14 -44.474542 0.005254 BFGS: 4414 19:49:14 -44.474547 0.005063 BFGS: 4415 19:49:15 -44.474551 0.005117 BFGS: 4416 19:49:16 -44.474556 0.004872 BFGS: 4417 19:49:16 -44.474560 0.004983 BFGS: 4418 19:49:17 -44.474564 0.004663 BFGS: 4419 19:49:18 -44.474569 0.004853 BFGS: 4420 19:49:18 -44.474573 0.004447 BFGS: 4421 19:49:18 -44.474577 0.004706 BFGS: 4422 19:49:19 -44.474580 0.004261 BFGS: 4423 19:49:19 -44.474584 0.004518 BFGS: 4424 19:49:20 -44.474588 0.004111 BFGS: 4425 19:49:21 -44.474591 0.004298 BFGS: 4426 19:49:21 -44.474595 0.003963 BFGS: 4427 19:49:21 -44.474598 0.004069 BFGS: 4428 19:49:21 -44.474601 0.003791 BFGS: 4429 19:49:21 -44.474604 0.003834 BFGS: 4430 19:49:22 -44.474607 0.003587 BFGS: 4431 19:49:22 -44.474610 0.003587 BFGS: 4432 19:49:23 -44.474613 0.003350 BFGS: 4433 19:49:23 -44.474616 0.003323 BFGS: 4434 19:49:24 -44.474618 0.003078 BFGS: 4435 19:49:24 -44.474620 0.003034 BFGS: 4436 19:49:24 -44.474623 0.002767 BFGS: 4437 19:49:24 -44.474625 0.002719 BFGS: 4438 19:49:24 -44.474627 0.002408 BFGS: 4439 19:49:24 -44.474629 0.002374 BFGS: 4440 19:49:24 -44.474631 0.001985 BFGS: 4441 19:49:24 -44.474632 0.002000 BFGS: 4442 19:49:25 -44.474634 0.001471 BFGS: 4443 19:49:25 -44.474635 0.001606 BFGS: 4444 19:49:26 -44.474636 0.000827 BFGS: 4445 19:49:27 -44.474637 0.001183 BFGS: 4446 19:49:27 -44.474638 0.000337 BFGS: 4447 19:49:28 -44.474639 0.000634 BFGS: 4448 19:49:29 -44.474640 0.001413 BFGS: 4449 19:49:29 -44.474641 0.000636 BFGS: 4450 19:49:30 -44.474642 0.002011 BFGS: 4451 19:49:30 -44.474643 0.001787 BFGS: 4452 19:49:32 -44.474644 0.001628 BFGS: 4453 19:49:32 -44.474644 0.001347 BFGS: 4454 19:49:32 -44.474645 0.000792 BFGS: 4455 19:49:33 -44.474645 0.000478 BFGS: 4456 19:49:34 -44.474645 0.000277 BFGS: 4457 19:49:34 -44.474645 0.000321 BFGS: 4458 19:49:35 -44.474645 0.000316 BFGS: 4459 19:49:36 -44.474645 0.000352 BFGS: 4460 19:49:37 -44.474645 0.000287 BFGS: 4461 19:49:37 -44.474646 0.000173 BFGS: 4462 19:49:37 -44.474646 0.000089 BFGS: 4463 19:49:38 -44.474646 0.000062 BFGS: 4464 19:49:38 -44.474646 0.000056 BFGS: 4465 19:49:38 -44.474646 0.000075 BFGS: 4466 19:49:38 -44.474646 0.000023 BFGS: 4467 19:49:38 -44.474646 0.000013 BFGS: 4468 19:49:39 -44.474646 0.000004 BFGS: 4469 19:49:40 -44.474646 0.000002 BFGS: 4470 19:49:41 -44.474646 0.000005 BFGS: 4471 19:49:42 -44.474646 0.000001 BFGS: 4472 19:49:43 -44.474646 0.000001 BFGS: 4473 19:49:44 -44.474646 0.000000 BFGS: 4474 19:49:44 -44.474646 0.000000 Minimization converged after 4474 steps. Maximum force component: 5.278350330673525e-09 eV/Angstrom Maximum stress component: 4.1992000170769414e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.36354899e-02 4.99999997e-01 6.67165851e-01] [9.66364510e-01 4.99999997e-01 8.32834149e-01] [5.33635490e-01 9.99999997e-01 6.67165851e-01] [4.66364510e-01 9.99999997e-01 8.32834149e-01] [9.66364510e-01 5.00000003e-01 3.32834149e-01] [3.36354899e-02 5.00000003e-01 1.67165851e-01] [4.66364510e-01 3.17545168e-09 3.32834149e-01] [5.33635490e-01 3.17545190e-09 1.67165851e-01] [2.63945140e-15 9.99999990e-01 2.50000000e-01] [5.00000000e-01 4.99999990e-01 2.50000000e-01] [1.33260635e-14 9.51833923e-09 7.50000000e-01] [5.00000000e-01 5.00000010e-01 7.50000000e-01] [7.42531777e-01 5.00000010e-01 4.12470517e-01] [2.57468223e-01 5.00000010e-01 8.75294827e-02] [2.42531777e-01 9.78876580e-09 4.12470517e-01] [7.57468223e-01 9.78876535e-09 8.75294827e-02] [2.57468223e-01 4.99999990e-01 5.87529483e-01] [7.42531777e-01 4.99999990e-01 9.12470517e-01] [7.57468223e-01 9.99999990e-01 5.87529483e-01] [2.42531777e-01 9.99999990e-01 9.12470517e-01] [1.75602135e-01 1.06843483e-09 7.88074856e-01] [8.24397865e-01 1.06843507e-09 7.11925144e-01] [6.75602135e-01 5.00000001e-01 7.88074856e-01] [3.24397865e-01 5.00000001e-01 7.11925144e-01] [8.24397865e-01 9.99999999e-01 2.11925144e-01] [1.75602135e-01 9.99999999e-01 2.88074856e-01] [3.24397865e-01 4.99999999e-01 2.11925144e-01] [6.75602135e-01 4.99999999e-01 2.88074856e-01] [7.76662416e-01 9.99999997e-01 3.31195875e-01] [2.23337584e-01 9.99999997e-01 1.68804125e-01] [2.76662416e-01 4.99999997e-01 3.31195875e-01] [7.23337584e-01 4.99999997e-01 1.68804125e-01] [2.23337584e-01 3.43787766e-09 6.68804125e-01] [7.76662416e-01 3.43787750e-09 8.31195875e-01] [7.23337584e-01 5.00000003e-01 6.68804125e-01] [2.76662416e-01 5.00000003e-01 8.31195875e-01]] cellpar = Cell([[34.6596180129777, -9.616246636805239e-17, 4.010743068757301], [-2.3490852011227802e-17, 7.369956020993919, -1.1283246216461017e-16], [-25.644218912145178, -1.3386983386386569e-16, 5.0768509525026575]]) forces = [[-5.70587329e-10 -3.93656529e-10 1.36050829e-09] [ 5.70587329e-10 -3.93656529e-10 -1.36050829e-09] [-5.70587329e-10 -3.93656529e-10 1.36050829e-09] [ 5.70587329e-10 -3.93656529e-10 -1.36050829e-09] [ 5.70587329e-10 3.93656529e-10 -1.36050829e-09] [-5.70587329e-10 3.93656529e-10 1.36050829e-09] [ 5.70587329e-10 3.93656529e-10 -1.36050829e-09] [-5.70587329e-10 3.93656529e-10 1.36050829e-09] [ 2.64355952e-28 -8.29061647e-11 1.26918849e-27] [ 2.64783165e-28 -8.29061647e-11 1.26923792e-27] [-2.64889968e-28 8.29061647e-11 -1.26925028e-27] [-2.64783165e-28 8.29061647e-11 -1.26923792e-27] [ 1.08340160e-10 -1.84434567e-09 -5.27835033e-09] [-1.08340160e-10 -1.84434567e-09 5.27835033e-09] [ 1.08340160e-10 -1.84434567e-09 -5.27835033e-09] [-1.08340160e-10 -1.84434567e-09 5.27835033e-09] [-1.08340160e-10 1.84434567e-09 5.27835033e-09] [ 1.08340160e-10 1.84434567e-09 -5.27835033e-09] [-1.08340160e-10 1.84434567e-09 5.27835033e-09] [ 1.08340160e-10 1.84434567e-09 -5.27835033e-09] [-6.81269863e-10 -1.02685006e-09 3.27529399e-09] [ 6.81269863e-10 -1.02685006e-09 -3.27529399e-09] [-6.81269863e-10 -1.02685006e-09 3.27529399e-09] [ 6.81269863e-10 -1.02685006e-09 -3.27529399e-09] [ 6.81269863e-10 1.02685006e-09 -3.27529399e-09] [-6.81269863e-10 1.02685006e-09 3.27529399e-09] [ 6.81269863e-10 1.02685006e-09 -3.27529399e-09] [-6.81269863e-10 1.02685006e-09 3.27529399e-09] [-1.73009700e-09 5.62038224e-10 7.41161367e-10] [ 1.73009700e-09 5.62038224e-10 -7.41161367e-10] [-1.73009700e-09 5.62038224e-10 7.41161367e-10] [ 1.73009700e-09 5.62038224e-10 -7.41161367e-10] [ 1.73009700e-09 -5.62038224e-10 -7.41161367e-10] [-1.73009700e-09 -5.62038224e-10 7.41161367e-10] [ 1.73009700e-09 -5.62038224e-10 -7.41161367e-10] [-1.73009700e-09 -5.62038224e-10 7.41161367e-10]] stress = [ 6.09232348e-12 -4.19920002e-11 -1.05400128e-11 5.64030778e-29 1.55696828e-11 2.59782993e-29] energy per atom = -1.1508994016028835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B7_mC36_15_f_e3f, while relaxed is A2B7_mC18_12_i_a3i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.