element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_oC24_63_c_c_fg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.255', '0.88751206', '1.0029635', '0.15595751', '0.65217899', '0.28989918', '0.088204073', '0.66294509', '0.52292037'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O', 'O'] representative atom coordinates = [[0. 0.15595751 0.25 ] [0. 0.65217899 0.25 ] [0. 0.28989918 0.08820407] [0.16294509 0.02292037 0.25 ]] spacegroup = 63 cell = [[7.255, 0, 0], [0, 6.4389, 0], [0, 0, 7.2765]] ========================================= Step Time Energy fmax BFGS: 0 20:02:42 85.940871 14.945950 BFGS: 1 20:02:42 74.530044 14.062795 BFGS: 2 20:02:43 63.943678 12.978901 BFGS: 3 20:02:44 54.256210 11.904748 BFGS: 4 20:02:44 45.542586 10.508056 BFGS: 5 20:02:45 37.813691 9.162122 BFGS: 6 20:02:45 30.869275 8.007632 BFGS: 7 20:02:46 24.666401 6.785560 BFGS: 8 20:02:47 19.544267 5.857342 BFGS: 9 20:02:47 15.370667 5.007584 BFGS: 10 20:02:47 12.368395 4.317835 BFGS: 11 20:02:47 10.035492 4.012411 BFGS: 12 20:02:47 8.075214 4.003527 BFGS: 13 20:02:47 6.292473 3.963336 BFGS: 14 20:02:47 4.554937 3.903838 BFGS: 15 20:02:47 2.792363 3.837650 BFGS: 16 20:02:47 1.009786 4.073474 BFGS: 17 20:02:48 -0.774768 4.301454 BFGS: 18 20:02:48 -2.531091 4.432097 BFGS: 19 20:02:48 -4.220108 4.436804 BFGS: 20 20:02:48 -5.802093 4.298425 BFGS: 21 20:02:48 -7.244217 4.031486 BFGS: 22 20:02:48 -8.536402 3.748145 BFGS: 23 20:02:48 -9.724671 3.769426 BFGS: 24 20:02:49 -10.976297 4.386113 BFGS: 25 20:02:49 -12.742972 7.042691 BFGS: 26 20:02:49 -16.897720 12.082834 BFGS: 27 20:02:49 -20.719302 6.197851 BFGS: 28 20:02:50 -22.185030 4.871244 BFGS: 29 20:02:50 -23.148190 4.631128 BFGS: 30 20:02:50 -23.956595 4.160920 BFGS: 31 20:02:50 -24.601994 3.935870 BFGS: 32 20:02:50 -25.166286 3.545502 BFGS: 33 20:02:51 -25.647090 3.330048 BFGS: 34 20:02:51 -26.072728 3.031869 BFGS: 35 20:02:51 -26.447268 2.812561 BFGS: 36 20:02:51 -26.784593 2.607581 BFGS: 37 20:02:51 -27.092329 2.436139 BFGS: 38 20:02:51 -27.377619 2.296635 BFGS: 39 20:02:51 -27.646024 2.186993 BFGS: 40 20:02:51 -27.843295 2.158126 BFGS: 41 20:02:51 -28.084558 2.095800 BFGS: 42 20:02:51 -28.317866 2.040376 BFGS: 43 20:02:51 -28.543420 1.987661 BFGS: 44 20:02:51 -28.761168 1.937290 BFGS: 45 20:02:52 -28.971340 1.890595 BFGS: 46 20:02:52 -29.174517 1.848547 BFGS: 47 20:02:52 -29.371427 1.810549 BFGS: 48 20:02:52 -29.562720 1.773820 BFGS: 49 20:02:53 -29.748916 1.735537 BFGS: 50 20:02:53 -29.930688 1.698732 BFGS: 51 20:02:53 -30.108817 1.669498 BFGS: 52 20:02:54 -30.283711 1.648398 BFGS: 53 20:02:54 -30.455571 1.632375 BFGS: 54 20:02:55 -30.624654 1.618778 BFGS: 55 20:02:56 -30.791263 1.606208 BFGS: 56 20:02:56 -30.955685 1.594073 BFGS: 57 20:02:57 -31.118167 1.582144 BFGS: 58 20:02:57 -31.278916 1.570321 BFGS: 59 20:02:57 -31.489470 1.498659 BFGS: 60 20:02:58 -31.642837 1.490199 BFGS: 61 20:02:58 -31.795083 1.481492 BFGS: 62 20:02:59 -31.949822 1.470092 BFGS: 63 20:02:59 -32.152587 1.407599 BFGS: 64 20:03:00 -32.297511 1.397868 BFGS: 65 20:03:00 -32.441212 1.388639 BFGS: 66 20:03:01 -32.583874 1.379703 BFGS: 67 20:03:01 -32.725636 1.370920 BFGS: 68 20:03:02 -32.866613 1.362192 BFGS: 69 20:03:02 -33.006901 1.353447 BFGS: 70 20:03:02 -33.146586 1.344633 BFGS: 71 20:03:03 -33.285742 1.335705 BFGS: 72 20:03:03 -33.424437 1.326629 BFGS: 73 20:03:04 -33.562755 1.317321 BFGS: 74 20:03:04 -33.700693 1.307862 BFGS: 75 20:03:05 -33.838333 1.298177 BFGS: 76 20:03:05 -33.975717 1.288243 BFGS: 77 20:03:05 -34.112886 1.278041 BFGS: 78 20:03:06 -34.249873 1.267557 BFGS: 79 20:03:07 -34.386710 1.258158 BFGS: 80 20:03:07 -34.523422 1.254490 BFGS: 81 20:03:08 -34.660033 1.250781 BFGS: 82 20:03:08 -34.796560 1.250536 BFGS: 83 20:03:08 -34.933015 1.259057 BFGS: 84 20:03:09 -35.069404 1.266641 BFGS: 85 20:03:09 -35.205717 1.273102 BFGS: 86 20:03:09 -35.341604 1.271875 BFGS: 87 20:03:10 -35.476774 1.275570 BFGS: 88 20:03:10 -35.611983 1.280213 BFGS: 89 20:03:10 -35.747227 1.284749 BFGS: 90 20:03:11 -35.882493 1.288723 BFGS: 91 20:03:11 -36.017761 1.291934 BFGS: 92 20:03:12 -36.152994 1.294290 BFGS: 93 20:03:12 -36.288190 1.295757 BFGS: 94 20:03:12 -36.423302 1.296309 BFGS: 95 20:03:13 -36.558290 1.295914 BFGS: 96 20:03:13 -36.693102 1.294385 BFGS: 97 20:03:14 -36.833904 1.342909 BFGS: 98 20:03:14 -36.983084 1.372456 BFGS: 99 20:03:15 -37.130564 1.384023 BFGS: 100 20:03:15 -37.276799 1.384476 BFGS: 101 20:03:16 -37.421878 1.378710 BFGS: 102 20:03:16 -37.565817 1.369566 BFGS: 103 20:03:16 -37.708614 1.358572 BFGS: 104 20:03:17 -37.850256 1.346523 BFGS: 105 20:03:17 -37.990727 1.333819 BFGS: 106 20:03:18 -38.130006 1.320665 BFGS: 107 20:03:18 -38.268069 1.307165 BFGS: 108 20:03:18 -38.404891 1.293377 BFGS: 109 20:03:18 -38.540442 1.279338 BFGS: 110 20:03:19 -38.674694 1.265077 BFGS: 111 20:03:19 -38.807616 1.250620 BFGS: 112 20:03:19 -38.939180 1.235994 BFGS: 113 20:03:19 -39.069356 1.221225 BFGS: 114 20:03:19 -39.198118 1.206343 BFGS: 115 20:03:19 -39.325437 1.191375 BFGS: 116 20:03:19 -39.451290 1.176351 BFGS: 117 20:03:19 -39.576282 1.161299 BFGS: 118 20:03:19 -39.700644 1.140289 BFGS: 119 20:03:20 -39.823284 1.121038 BFGS: 120 20:03:20 -39.944206 1.103081 BFGS: 121 20:03:20 -40.063415 1.086097 BFGS: 122 20:03:20 -40.180918 1.069868 BFGS: 123 20:03:20 -40.296721 1.054242 BFGS: 124 20:03:20 -40.410831 1.039118 BFGS: 125 20:03:20 -40.523257 1.024424 BFGS: 126 20:03:20 -40.634007 1.010112 BFGS: 127 20:03:20 -40.743089 0.996146 BFGS: 128 20:03:20 -40.850513 0.982503 BFGS: 129 20:03:21 -40.956287 0.969163 BFGS: 130 20:03:21 -41.060421 0.956113 BFGS: 131 20:03:21 -41.162924 0.943339 BFGS: 132 20:03:21 -41.263806 0.930832 BFGS: 133 20:03:21 -41.363076 0.918580 BFGS: 134 20:03:21 -41.460746 0.906575 BFGS: 135 20:03:21 -41.556824 0.894807 BFGS: 136 20:03:21 -41.651323 0.883267 BFGS: 137 20:03:21 -41.744252 0.871944 BFGS: 138 20:03:21 -41.835623 0.860831 BFGS: 139 20:03:21 -41.925446 0.849917 BFGS: 140 20:03:22 -42.013689 0.844431 BFGS: 141 20:03:22 -42.100484 0.835270 BFGS: 142 20:03:22 -42.185736 0.825445 BFGS: 143 20:03:22 -42.269472 0.815275 BFGS: 144 20:03:22 -42.351713 0.804969 BFGS: 145 20:03:22 -42.432477 0.794654 BFGS: 146 20:03:22 -42.511780 0.784409 BFGS: 147 20:03:22 -42.589637 0.774275 BFGS: 148 20:03:22 -42.666062 0.764276 BFGS: 149 20:03:22 -42.741070 0.754421 BFGS: 150 20:03:22 -42.814675 0.744712 BFGS: 151 20:03:23 -42.886891 0.735147 BFGS: 152 20:03:23 -42.957732 0.725722 BFGS: 153 20:03:23 -43.027213 0.716431 BFGS: 154 20:03:23 -43.095348 0.707269 BFGS: 155 20:03:23 -43.162152 0.698230 BFGS: 156 20:03:23 -43.227639 0.689308 BFGS: 157 20:03:23 -43.291824 0.680498 BFGS: 158 20:03:23 -43.354723 0.671796 BFGS: 159 20:03:23 -43.416349 0.663197 BFGS: 160 20:03:23 -43.476719 0.654697 BFGS: 161 20:03:23 -43.535846 0.646293 BFGS: 162 20:03:24 -43.593747 0.637981 BFGS: 163 20:03:24 -43.650437 0.629760 BFGS: 164 20:03:24 -43.705930 0.621626 BFGS: 165 20:03:24 -43.760242 0.613578 BFGS: 166 20:03:24 -43.813388 0.605613 BFGS: 167 20:03:24 -43.865384 0.597729 BFGS: 168 20:03:24 -43.916244 0.589925 BFGS: 169 20:03:24 -43.965985 0.582199 BFGS: 170 20:03:24 -44.014621 0.574551 BFGS: 171 20:03:24 -44.062168 0.566978 BFGS: 172 20:03:24 -44.108640 0.559480 BFGS: 173 20:03:24 -44.154054 0.552057 BFGS: 174 20:03:24 -44.198423 0.544708 BFGS: 175 20:03:25 -44.241764 0.537431 BFGS: 176 20:03:25 -44.284090 0.530227 BFGS: 177 20:03:25 -44.325416 0.523096 BFGS: 178 20:03:25 -44.365758 0.516037 BFGS: 179 20:03:25 -44.405130 0.509050 BFGS: 180 20:03:25 -44.443546 0.502135 BFGS: 181 20:03:25 -44.481020 0.495291 BFGS: 182 20:03:25 -44.517568 0.488520 BFGS: 183 20:03:25 -44.553203 0.481821 BFGS: 184 20:03:25 -44.587939 0.475195 BFGS: 185 20:03:25 -44.622085 0.468641 BFGS: 186 20:03:25 -44.655470 0.460365 BFGS: 187 20:03:25 -44.688033 0.453568 BFGS: 188 20:03:25 -44.719785 0.447492 BFGS: 189 20:03:26 -44.750738 0.441794 BFGS: 190 20:03:26 -44.780906 0.436321 BFGS: 191 20:03:26 -44.810305 0.431003 BFGS: 192 20:03:26 -44.838950 0.425809 BFGS: 193 20:03:26 -44.866856 0.420726 BFGS: 194 20:03:26 -44.894037 0.415751 BFGS: 195 20:03:26 -44.920511 0.410883 BFGS: 196 20:03:26 -44.946291 0.406122 BFGS: 197 20:03:26 -44.971394 0.401472 BFGS: 198 20:03:26 -44.995835 0.396933 BFGS: 199 20:03:26 -45.019628 0.392508 BFGS: 200 20:03:26 -45.042791 0.388201 BFGS: 201 20:03:27 -45.065338 0.384013 BFGS: 202 20:03:27 -45.087285 0.379947 BFGS: 203 20:03:27 -45.108648 0.376008 BFGS: 204 20:03:27 -45.129442 0.372197 BFGS: 205 20:03:27 -45.149684 0.368518 BFGS: 206 20:03:27 -45.169389 0.364974 BFGS: 207 20:03:27 -45.188573 0.361568 BFGS: 208 20:03:27 -45.207253 0.358304 BFGS: 209 20:03:27 -45.225446 0.355185 BFGS: 210 20:03:27 -45.243167 0.352214 BFGS: 211 20:03:27 -45.260433 0.349395 BFGS: 212 20:03:27 -45.277261 0.346731 BFGS: 213 20:03:27 -45.293667 0.344223 BFGS: 214 20:03:27 -45.309670 0.341876 BFGS: 215 20:03:27 -45.325287 0.339691 BFGS: 216 20:03:27 -45.340534 0.337670 BFGS: 217 20:03:27 -45.355416 0.335816 BFGS: 218 20:03:27 -45.369979 0.335695 BFGS: 219 20:03:27 -45.384227 0.339726 BFGS: 220 20:03:27 -45.398177 0.343973 BFGS: 221 20:03:27 -45.411848 0.348446 BFGS: 222 20:03:27 -45.425259 0.353156 BFGS: 223 20:03:28 -45.438429 0.358114 BFGS: 224 20:03:28 -45.451376 0.363331 BFGS: 225 20:03:28 -45.464119 0.368817 BFGS: 226 20:03:28 -45.476676 0.374582 BFGS: 227 20:03:28 -45.489066 0.380637 BFGS: 228 20:03:28 -45.501308 0.386991 BFGS: 229 20:03:28 -45.513421 0.393654 BFGS: 230 20:03:28 -45.525421 0.400633 BFGS: 231 20:03:28 -45.537328 0.407937 BFGS: 232 20:03:29 -45.549157 0.415573 BFGS: 233 20:03:29 -45.560926 0.423546 BFGS: 234 20:03:29 -45.572651 0.431862 BFGS: 235 20:03:29 -45.584347 0.440524 BFGS: 236 20:03:29 -45.596028 0.449536 BFGS: 237 20:03:29 -45.607708 0.458899 BFGS: 238 20:03:29 -45.619398 0.468612 BFGS: 239 20:03:29 -45.631110 0.478676 BFGS: 240 20:03:29 -45.642862 0.489094 BFGS: 241 20:03:30 -45.654692 0.499882 BFGS: 242 20:03:30 -45.666642 0.511057 BFGS: 243 20:03:30 -45.678757 0.522636 BFGS: 244 20:03:30 -45.691086 0.534639 BFGS: 245 20:03:30 -45.703681 0.547091 BFGS: 246 20:03:31 -45.716599 0.560016 BFGS: 247 20:03:31 -45.729897 0.573443 BFGS: 248 20:03:31 -45.743640 0.587402 BFGS: 249 20:03:31 -45.757894 0.601924 BFGS: 250 20:03:31 -45.772728 0.617041 BFGS: 251 20:03:32 -45.788216 0.632788 BFGS: 252 20:03:32 -45.804433 0.649198 BFGS: 253 20:03:32 -45.821458 0.666304 BFGS: 254 20:03:32 -45.839372 0.684137 BFGS: 255 20:03:33 -45.858256 0.703865 BFGS: 256 20:03:33 -45.878195 0.724878 BFGS: 257 20:03:33 -45.899273 0.746728 BFGS: 258 20:03:33 -45.921574 0.769422 BFGS: 259 20:03:34 -45.945183 0.792960 BFGS: 260 20:03:34 -45.970181 0.817332 BFGS: 261 20:03:34 -45.996649 0.842518 BFGS: 262 20:03:34 -46.024664 0.868483 BFGS: 263 20:03:35 -46.054298 0.895184 BFGS: 264 20:03:35 -46.085618 0.922557 BFGS: 265 20:03:35 -46.118685 0.950524 BFGS: 266 20:03:35 -46.153549 0.978987 BFGS: 267 20:03:35 -46.190252 1.007828 BFGS: 268 20:03:36 -46.228824 1.036902 BFGS: 269 20:03:36 -46.269281 1.066038 BFGS: 270 20:03:36 -46.311622 1.095032 BFGS: 271 20:03:36 -46.355829 1.123646 BFGS: 272 20:03:36 -46.401863 1.151598 BFGS: 273 20:03:36 -46.449660 1.178563 BFGS: 274 20:03:36 -46.499129 1.204161 BFGS: 275 20:03:36 -46.550151 1.227956 BFGS: 276 20:03:36 -46.602569 1.249448 BFGS: 277 20:03:36 -46.656192 1.268074 BFGS: 278 20:03:36 -46.710785 1.283204 BFGS: 279 20:03:37 -46.766069 1.294145 BFGS: 280 20:03:37 -46.821719 1.302402 BFGS: 281 20:03:37 -46.877358 1.308176 BFGS: 282 20:03:37 -46.932553 1.308072 BFGS: 283 20:03:37 -46.987473 1.301108 BFGS: 284 20:03:37 -47.042376 1.285953 BFGS: 285 20:03:38 -47.097521 1.260801 BFGS: 286 20:03:38 -47.153118 1.223180 BFGS: 287 20:03:38 -47.209242 1.169709 BFGS: 288 20:03:38 -47.265685 1.095778 BFGS: 289 20:03:38 -47.321692 0.995236 BFGS: 290 20:03:38 -47.375501 0.860321 BFGS: 291 20:03:38 -47.423606 0.678539 BFGS: 292 20:03:38 -47.460305 0.581975 BFGS: 293 20:03:39 -47.477757 0.361509 BFGS: 294 20:03:39 -47.479747 0.175667 BFGS: 295 20:03:39 -47.481619 0.164516 BFGS: 296 20:03:39 -47.491282 0.632027 BFGS: 297 20:03:39 -47.509836 1.208751 BFGS: 298 20:03:39 -47.537948 1.637696 BFGS: 299 20:03:39 -47.566972 1.781593 BFGS: 300 20:03:39 -47.596385 1.694859 BFGS: 301 20:03:39 -47.624284 1.390833 BFGS: 302 20:03:39 -47.647306 0.855429 BFGS: 303 20:03:40 -47.659498 0.139833 BFGS: 304 20:03:40 -47.660760 0.161644 BFGS: 305 20:03:40 -47.662556 0.343706 BFGS: 306 20:03:40 -47.668742 0.763518 BFGS: 307 20:03:40 -47.681309 1.272327 BFGS: 308 20:03:40 -47.695260 1.580763 BFGS: 309 20:03:40 -47.710555 1.778769 BFGS: 310 20:03:40 -47.726744 1.907424 BFGS: 311 20:03:40 -47.743424 1.985520 BFGS: 312 20:03:40 -47.760268 2.023316 BFGS: 313 20:03:40 -47.776983 2.027023 BFGS: 314 20:03:40 -47.793315 2.000489 BFGS: 315 20:03:40 -47.809034 1.945799 BFGS: 316 20:03:41 -47.823936 1.863495 BFGS: 317 20:03:41 -47.837833 1.752577 BFGS: 318 20:03:41 -47.850547 1.610187 BFGS: 319 20:03:41 -47.861907 1.430773 BFGS: 320 20:03:41 -47.871744 1.203938 BFGS: 321 20:03:41 -47.879891 0.908079 BFGS: 322 20:03:41 -47.886177 0.482346 BFGS: 323 20:03:41 -47.889354 0.149579 BFGS: 324 20:03:41 -47.891950 0.141310 BFGS: 325 20:03:41 -47.893303 0.247254 BFGS: 326 20:03:41 -47.894392 0.251573 BFGS: 327 20:03:41 -47.896686 0.220446 BFGS: 328 20:03:41 -47.901665 0.112931 BFGS: 329 20:03:42 -47.908486 0.083786 BFGS: 330 20:03:42 -47.914432 0.080614 BFGS: 331 20:03:42 -47.920270 0.078798 BFGS: 332 20:03:42 -47.926091 0.077494 BFGS: 333 20:03:42 -47.931890 0.076594 BFGS: 334 20:03:42 -47.937649 0.075968 BFGS: 335 20:03:42 -47.943342 0.075542 BFGS: 336 20:03:42 -47.948947 0.075261 BFGS: 337 20:03:42 -47.954441 0.075079 BFGS: 338 20:03:42 -47.959806 0.074962 BFGS: 339 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20:04:01 -48.926037 0.027956 BFGS: 697 20:04:01 -48.926800 0.025793 BFGS: 698 20:04:02 -48.927627 0.032240 BFGS: 699 20:04:02 -48.928480 0.043348 BFGS: 700 20:04:02 -48.929324 0.052699 BFGS: 701 20:04:02 -48.930142 0.064008 BFGS: 702 20:04:02 -48.930891 0.062191 BFGS: 703 20:04:02 -48.931649 0.110957 BFGS: 704 20:04:02 -48.932183 0.051009 BFGS: 705 20:04:02 -48.932764 0.072511 BFGS: 706 20:04:02 -48.933236 0.074122 BFGS: 707 20:04:02 -48.933643 0.085026 BFGS: 708 20:04:02 -48.933963 0.090760 BFGS: 709 20:04:02 -48.934217 0.101576 BFGS: 710 20:04:02 -48.934421 0.102576 BFGS: 711 20:04:02 -48.934655 0.100726 BFGS: 712 20:04:02 -48.935168 0.023104 BFGS: 713 20:04:02 -48.935381 0.042434 BFGS: 714 20:04:02 -48.935531 0.024114 BFGS: 715 20:04:02 -48.935563 0.024260 BFGS: 716 20:04:02 -48.935570 0.024346 BFGS: 717 20:04:02 -48.935586 0.024669 BFGS: 718 20:04:03 -48.935607 0.024831 BFGS: 719 20:04:03 -48.935692 0.025248 BFGS: 720 20:04:03 -48.935882 0.029313 BFGS: 721 20:04:03 -48.936267 0.039880 BFGS: 722 20:04:03 -48.936909 0.053255 BFGS: 723 20:04:03 -48.937898 0.061714 BFGS: 724 20:04:03 -48.939344 0.076696 BFGS: 725 20:04:03 -48.940783 0.075651 BFGS: 726 20:04:03 -48.942107 0.091427 BFGS: 727 20:04:03 -48.943290 0.073013 BFGS: 728 20:04:03 -48.944487 0.101603 BFGS: 729 20:04:03 -48.945564 0.083462 BFGS: 730 20:04:03 -48.946634 0.092272 BFGS: 731 20:04:03 -48.947640 0.086196 BFGS: 732 20:04:03 -48.948611 0.086812 BFGS: 733 20:04:03 -48.949532 0.083095 BFGS: 734 20:04:03 -48.950408 0.081400 BFGS: 735 20:04:03 -48.951235 0.077950 BFGS: 736 20:04:04 -48.952013 0.075312 BFGS: 737 20:04:04 -48.952740 0.071729 BFGS: 738 20:04:04 -48.953415 0.068591 BFGS: 739 20:04:04 -48.954038 0.064801 BFGS: 740 20:04:04 -48.954607 0.061354 BFGS: 741 20:04:04 -48.955122 0.057329 BFGS: 742 20:04:04 -48.955583 0.053676 BFGS: 743 20:04:04 -48.955988 0.049343 BFGS: 744 20:04:04 -48.956338 0.045574 BFGS: 745 20:04:04 -48.956631 0.040692 BFGS: 746 20:04:04 -48.956867 0.037056 BFGS: 747 20:04:04 -48.957044 0.030640 BFGS: 748 20:04:04 -48.957164 0.028859 BFGS: 749 20:04:04 -48.957224 0.012695 BFGS: 750 20:04:04 -48.957230 0.034691 BFGS: 751 20:04:04 -48.957235 0.004903 BFGS: 752 20:04:05 -48.957241 0.005128 BFGS: 753 20:04:05 -48.957255 0.004972 BFGS: 754 20:04:05 -48.957255 0.001338 BFGS: 755 20:04:05 -48.957255 0.000036 BFGS: 756 20:04:05 -48.957255 0.000019 BFGS: 757 20:04:05 -48.957255 0.000010 BFGS: 758 20:04:05 -48.957255 0.000003 BFGS: 759 20:04:05 -48.957255 0.000002 BFGS: 760 20:04:05 -48.957255 0.000000 BFGS: 761 20:04:05 -48.957255 0.000000 BFGS: 762 20:04:05 -48.957255 0.000000 BFGS: 763 20:04:05 -48.957255 0.000000 Minimization converged after 763 steps. Maximum force component: 2.117197611321023e-09 eV/Angstrom Maximum stress component: 2.877884993045308e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.37447029e-33 1.43785709e-01 2.50000000e-01] [0.00000000e+00 8.56214291e-01 7.50000000e-01] [5.00000000e-01 6.43785709e-01 2.50000000e-01] [5.00000000e-01 3.56214291e-01 7.50000000e-01] [3.02200413e-36 7.48275012e-01 2.50000000e-01] [1.01782830e-35 2.51724988e-01 7.50000000e-01] [5.00000000e-01 2.48275012e-01 2.50000000e-01] [5.00000000e-01 7.51724988e-01 7.50000000e-01] [0.00000000e+00 4.44129797e-01 9.80205353e-01] [9.38339227e-37 5.55870203e-01 4.80205353e-01] [1.70293258e-35 4.44129797e-01 5.19794647e-01] [0.00000000e+00 5.55870203e-01 1.97946469e-02] [5.00000000e-01 9.44129797e-01 9.80205353e-01] [5.00000000e-01 5.58702034e-02 4.80205353e-01] [5.00000000e-01 9.44129797e-01 5.19794647e-01] [5.00000000e-01 5.58702034e-02 1.97946469e-02] [1.83362678e-01 8.20177700e-01 2.50000000e-01] [8.16637322e-01 1.79822300e-01 7.50000000e-01] [8.16637322e-01 8.20177700e-01 2.50000000e-01] [1.83362678e-01 1.79822300e-01 7.50000000e-01] [6.83362678e-01 3.20177700e-01 2.50000000e-01] [3.16637322e-01 6.79822300e-01 7.50000000e-01] [3.16637322e-01 3.20177700e-01 2.50000000e-01] [6.83362678e-01 6.79822300e-01 7.50000000e-01]] cellpar = Cell([[11.237946333174827, 3.308216951423406e-36, 0.0], [1.7716852828662038e-35, 10.833737019753904, 0.0], [0.0, 0.0, 8.08307095765159]]) forces = [[ 4.46190398e-46 2.72842444e-10 -1.24539427e-32] [-4.46190398e-46 -2.72842444e-10 0.00000000e+00] [-3.46295958e-32 2.72842444e-10 -1.55674284e-32] [ 1.29860984e-32 -2.72842444e-10 6.22697136e-33] [ 2.77036766e-31 2.01991478e-10 0.00000000e+00] [-3.11666362e-31 -2.01991478e-10 3.89185710e-34] [ 2.77036766e-31 2.01991478e-10 0.00000000e+00] [-2.77036766e-31 -2.01991478e-10 0.00000000e+00] [-4.32869947e-33 -2.11719761e-09 -8.09661995e-10] [ 3.24652460e-33 2.11719761e-09 -8.09661995e-10] [-3.46233977e-45 -2.11719761e-09 8.09661995e-10] [ 4.32869947e-33 2.11719761e-09 8.09661995e-10] [-4.32869947e-33 -2.11719761e-09 -8.09661995e-10] [-4.32869947e-33 2.11719761e-09 -8.09661995e-10] [-2.16434974e-33 -2.11719761e-09 8.09661995e-10] [ 2.16434974e-33 2.11719761e-09 8.09661995e-10] [-2.04644256e-09 -7.06627090e-10 6.22697136e-33] [ 2.04644256e-09 7.06627090e-10 -8.56208562e-33] [ 2.04644256e-09 -7.06627090e-10 1.55674284e-33] [-2.04644256e-09 7.06627090e-10 -7.78371420e-33] [-2.04644256e-09 -7.06627090e-10 6.22697136e-33] [ 2.04644256e-09 7.06627090e-10 -6.22697136e-33] [ 2.04644256e-09 -7.06627090e-10 3.50267139e-33] [-2.04644256e-09 7.06627090e-10 -6.22697136e-33]] stress = [ 2.87788499e-11 6.53512587e-12 1.04794395e-11 0.00000000e+00 0.00000000e+00 -8.09925744e-34] energy per atom = -1.9674506858658054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0