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 11:13:32 85.940871 14.9460 BFGS: 1 11:13:32 74.530044 14.0628 BFGS: 2 11:13:32 63.943678 12.9789 BFGS: 3 11:13:32 54.256210 11.9047 BFGS: 4 11:13:33 45.542586 10.5081 BFGS: 5 11:13:33 37.813691 9.1621 BFGS: 6 11:13:33 30.869275 8.0076 BFGS: 7 11:13:33 24.666401 6.7856 BFGS: 8 11:13:33 19.544267 5.8573 BFGS: 9 11:13:33 15.370667 5.0076 BFGS: 10 11:13:33 12.368395 4.3178 BFGS: 11 11:13:33 10.035492 4.0124 BFGS: 12 11:13:33 8.075214 4.0035 BFGS: 13 11:13:33 6.292473 3.9633 BFGS: 14 11:13:33 4.554937 3.9038 BFGS: 15 11:13:33 2.792363 3.8376 BFGS: 16 11:13:33 1.009786 4.0735 BFGS: 17 11:13:33 -0.774768 4.3015 BFGS: 18 11:13:33 -2.531091 4.4321 BFGS: 19 11:13:33 -4.220108 4.4368 BFGS: 20 11:13:33 -5.802093 4.2984 BFGS: 21 11:13:33 -7.244217 4.0315 BFGS: 22 11:13:33 -8.536402 3.7481 BFGS: 23 11:13:33 -9.724671 3.7694 BFGS: 24 11:13:33 -10.976297 4.3861 BFGS: 25 11:13:33 -12.742972 7.0427 BFGS: 26 11:13:33 -16.897720 12.0828 BFGS: 27 11:13:33 -20.719302 6.1979 BFGS: 28 11:13:33 -22.185030 4.8712 BFGS: 29 11:13:33 -23.148190 4.6311 BFGS: 30 11:13:33 -23.956595 4.1609 BFGS: 31 11:13:33 -24.601994 3.9359 BFGS: 32 11:13:33 -25.166286 3.5455 BFGS: 33 11:13:33 -25.647090 3.3300 BFGS: 34 11:13:33 -26.072728 3.0319 BFGS: 35 11:13:33 -26.447268 2.8126 BFGS: 36 11:13:34 -26.784593 2.6076 BFGS: 37 11:13:34 -27.092329 2.4361 BFGS: 38 11:13:34 -27.377619 2.2966 BFGS: 39 11:13:34 -27.646024 2.1870 BFGS: 40 11:13:34 -27.843295 2.1581 BFGS: 41 11:13:34 -28.084558 2.0958 BFGS: 42 11:13:34 -28.317866 2.0404 BFGS: 43 11:13:34 -28.543420 1.9877 BFGS: 44 11:13:34 -28.761168 1.9373 BFGS: 45 11:13:34 -28.971340 1.8906 BFGS: 46 11:13:34 -29.174517 1.8485 BFGS: 47 11:13:34 -29.371427 1.8105 BFGS: 48 11:13:34 -29.562720 1.7738 BFGS: 49 11:13:34 -29.748916 1.7355 BFGS: 50 11:13:34 -29.930688 1.6987 BFGS: 51 11:13:34 -30.108817 1.6695 BFGS: 52 11:13:34 -30.283711 1.6484 BFGS: 53 11:13:34 -30.455571 1.6324 BFGS: 54 11:13:34 -30.624654 1.6188 BFGS: 55 11:13:34 -30.791263 1.6062 BFGS: 56 11:13:34 -30.955685 1.5941 BFGS: 57 11:13:34 -31.118167 1.5821 BFGS: 58 11:13:34 -31.278916 1.5703 BFGS: 59 11:13:34 -31.489470 1.4987 BFGS: 60 11:13:34 -31.642837 1.4902 BFGS: 61 11:13:34 -31.795083 1.4815 BFGS: 62 11:13:34 -31.949822 1.4701 BFGS: 63 11:13:34 -32.152587 1.4076 BFGS: 64 11:13:34 -32.297511 1.3979 BFGS: 65 11:13:34 -32.441212 1.3886 BFGS: 66 11:13:34 -32.583874 1.3797 BFGS: 67 11:13:34 -32.725636 1.3709 BFGS: 68 11:13:34 -32.866613 1.3622 BFGS: 69 11:13:35 -33.006901 1.3534 BFGS: 70 11:13:35 -33.146586 1.3446 BFGS: 71 11:13:35 -33.285742 1.3357 BFGS: 72 11:13:35 -33.424437 1.3266 BFGS: 73 11:13:35 -33.562755 1.3173 BFGS: 74 11:13:35 -33.700693 1.3079 BFGS: 75 11:13:35 -33.838333 1.2982 BFGS: 76 11:13:35 -33.975717 1.2882 BFGS: 77 11:13:35 -34.112886 1.2780 BFGS: 78 11:13:35 -34.249873 1.2676 BFGS: 79 11:13:35 -34.386710 1.2582 BFGS: 80 11:13:35 -34.523422 1.2545 BFGS: 81 11:13:35 -34.660033 1.2508 BFGS: 82 11:13:35 -34.796560 1.2505 BFGS: 83 11:13:35 -34.933015 1.2591 BFGS: 84 11:13:35 -35.069404 1.2666 BFGS: 85 11:13:35 -35.205717 1.2731 BFGS: 86 11:13:35 -35.341604 1.2719 BFGS: 87 11:13:35 -35.476774 1.2756 BFGS: 88 11:13:35 -35.611983 1.2802 BFGS: 89 11:13:35 -35.747227 1.2847 BFGS: 90 11:13:35 -35.882493 1.2887 BFGS: 91 11:13:35 -36.017761 1.2919 BFGS: 92 11:13:35 -36.152994 1.2943 BFGS: 93 11:13:35 -36.288190 1.2958 BFGS: 94 11:13:35 -36.423302 1.2963 BFGS: 95 11:13:35 -36.558290 1.2959 BFGS: 96 11:13:35 -36.693102 1.2944 BFGS: 97 11:13:35 -36.833904 1.3429 BFGS: 98 11:13:35 -36.983084 1.3725 BFGS: 99 11:13:35 -37.130564 1.3840 BFGS: 100 11:13:35 -37.276799 1.3845 BFGS: 101 11:13:35 -37.421878 1.3787 BFGS: 102 11:13:35 -37.565817 1.3696 BFGS: 103 11:13:35 -37.708614 1.3586 BFGS: 104 11:13:35 -37.850256 1.3465 BFGS: 105 11:13:35 -37.990727 1.3338 BFGS: 106 11:13:35 -38.130006 1.3207 BFGS: 107 11:13:35 -38.268069 1.3072 BFGS: 108 11:13:35 -38.404891 1.2934 BFGS: 109 11:13:36 -38.540442 1.2793 BFGS: 110 11:13:36 -38.674694 1.2651 BFGS: 111 11:13:36 -38.807616 1.2506 BFGS: 112 11:13:36 -38.939180 1.2360 BFGS: 113 11:13:36 -39.069356 1.2212 BFGS: 114 11:13:36 -39.198118 1.2063 BFGS: 115 11:13:36 -39.325437 1.1914 BFGS: 116 11:13:36 -39.451290 1.1764 BFGS: 117 11:13:36 -39.576282 1.1613 BFGS: 118 11:13:36 -39.700644 1.1403 BFGS: 119 11:13:36 -39.823284 1.1210 BFGS: 120 11:13:36 -39.944206 1.1031 BFGS: 121 11:13:36 -40.063415 1.0861 BFGS: 122 11:13:36 -40.180918 1.0699 BFGS: 123 11:13:36 -40.296721 1.0542 BFGS: 124 11:13:36 -40.410831 1.0391 BFGS: 125 11:13:36 -40.523257 1.0244 BFGS: 126 11:13:36 -40.634007 1.0101 BFGS: 127 11:13:36 -40.743089 0.9961 BFGS: 128 11:13:36 -40.850513 0.9825 BFGS: 129 11:13:36 -40.956287 0.9692 BFGS: 130 11:13:36 -41.060421 0.9561 BFGS: 131 11:13:37 -41.162924 0.9433 BFGS: 132 11:13:37 -41.263806 0.9308 BFGS: 133 11:13:37 -41.363076 0.9186 BFGS: 134 11:13:37 -41.460746 0.9066 BFGS: 135 11:13:37 -41.556824 0.8948 BFGS: 136 11:13:37 -41.651323 0.8833 BFGS: 137 11:13:37 -41.744252 0.8719 BFGS: 138 11:13:37 -41.835623 0.8608 BFGS: 139 11:13:37 -41.925446 0.8499 BFGS: 140 11:13:37 -42.013689 0.8444 BFGS: 141 11:13:37 -42.100484 0.8353 BFGS: 142 11:13:37 -42.185736 0.8254 BFGS: 143 11:13:37 -42.269472 0.8153 BFGS: 144 11:13:37 -42.351713 0.8050 BFGS: 145 11:13:37 -42.432477 0.7947 BFGS: 146 11:13:37 -42.511780 0.7844 BFGS: 147 11:13:37 -42.589637 0.7743 BFGS: 148 11:13:37 -42.666062 0.7643 BFGS: 149 11:13:37 -42.741070 0.7544 BFGS: 150 11:13:37 -42.814675 0.7447 BFGS: 151 11:13:37 -42.886891 0.7351 BFGS: 152 11:13:37 -42.957732 0.7257 BFGS: 153 11:13:37 -43.027213 0.7164 BFGS: 154 11:13:37 -43.095348 0.7073 BFGS: 155 11:13:37 -43.162152 0.6982 BFGS: 156 11:13:37 -43.227639 0.6893 BFGS: 157 11:13:37 -43.291824 0.6805 BFGS: 158 11:13:38 -43.354723 0.6718 BFGS: 159 11:13:38 -43.416349 0.6632 BFGS: 160 11:13:38 -43.476719 0.6547 BFGS: 161 11:13:38 -43.535846 0.6463 BFGS: 162 11:13:38 -43.593747 0.6380 BFGS: 163 11:13:38 -43.650437 0.6298 BFGS: 164 11:13:38 -43.705930 0.6216 BFGS: 165 11:13:38 -43.760242 0.6136 BFGS: 166 11:13:38 -43.813388 0.6056 BFGS: 167 11:13:38 -43.865384 0.5977 BFGS: 168 11:13:38 -43.916244 0.5899 BFGS: 169 11:13:38 -43.965985 0.5822 BFGS: 170 11:13:38 -44.014621 0.5746 BFGS: 171 11:13:38 -44.062168 0.5670 BFGS: 172 11:13:38 -44.108640 0.5595 BFGS: 173 11:13:38 -44.154054 0.5521 BFGS: 174 11:13:38 -44.198423 0.5447 BFGS: 175 11:13:38 -44.241764 0.5374 BFGS: 176 11:13:38 -44.284090 0.5302 BFGS: 177 11:13:38 -44.325416 0.5231 BFGS: 178 11:13:38 -44.365758 0.5160 BFGS: 179 11:13:38 -44.405130 0.5090 BFGS: 180 11:13:38 -44.443546 0.5021 BFGS: 181 11:13:38 -44.481020 0.4953 BFGS: 182 11:13:38 -44.517568 0.4885 BFGS: 183 11:13:38 -44.553203 0.4818 BFGS: 184 11:13:38 -44.587939 0.4752 BFGS: 185 11:13:38 -44.622085 0.4686 BFGS: 186 11:13:39 -44.655470 0.4604 BFGS: 187 11:13:39 -44.688033 0.4536 BFGS: 188 11:13:39 -44.719785 0.4475 BFGS: 189 11:13:39 -44.750738 0.4418 BFGS: 190 11:13:39 -44.780906 0.4363 BFGS: 191 11:13:39 -44.810305 0.4310 BFGS: 192 11:13:39 -44.838950 0.4258 BFGS: 193 11:13:39 -44.866856 0.4207 BFGS: 194 11:13:39 -44.894037 0.4158 BFGS: 195 11:13:39 -44.920511 0.4109 BFGS: 196 11:13:39 -44.946291 0.4061 BFGS: 197 11:13:39 -44.971394 0.4015 BFGS: 198 11:13:39 -44.995835 0.3969 BFGS: 199 11:13:39 -45.019628 0.3925 BFGS: 200 11:13:39 -45.042791 0.3882 BFGS: 201 11:13:39 -45.065338 0.3840 BFGS: 202 11:13:39 -45.087285 0.3799 BFGS: 203 11:13:39 -45.108648 0.3760 BFGS: 204 11:13:39 -45.129442 0.3722 BFGS: 205 11:13:40 -45.149684 0.3685 BFGS: 206 11:13:40 -45.169389 0.3650 BFGS: 207 11:13:40 -45.188573 0.3616 BFGS: 208 11:13:40 -45.207253 0.3583 BFGS: 209 11:13:40 -45.225446 0.3552 BFGS: 210 11:13:40 -45.243167 0.3522 BFGS: 211 11:13:40 -45.260433 0.3494 BFGS: 212 11:13:40 -45.277261 0.3467 BFGS: 213 11:13:40 -45.293667 0.3442 BFGS: 214 11:13:40 -45.309670 0.3419 BFGS: 215 11:13:40 -45.325287 0.3397 BFGS: 216 11:13:40 -45.340534 0.3377 BFGS: 217 11:13:40 -45.355416 0.3358 BFGS: 218 11:13:40 -45.369979 0.3357 BFGS: 219 11:13:40 -45.384227 0.3397 BFGS: 220 11:13:40 -45.398177 0.3440 BFGS: 221 11:13:40 -45.411848 0.3484 BFGS: 222 11:13:40 -45.425259 0.3532 BFGS: 223 11:13:40 -45.438429 0.3581 BFGS: 224 11:13:40 -45.451376 0.3633 BFGS: 225 11:13:40 -45.464119 0.3688 BFGS: 226 11:13:40 -45.476676 0.3746 BFGS: 227 11:13:41 -45.489066 0.3806 BFGS: 228 11:13:41 -45.501308 0.3870 BFGS: 229 11:13:41 -45.513421 0.3937 BFGS: 230 11:13:41 -45.525421 0.4006 BFGS: 231 11:13:41 -45.537328 0.4079 BFGS: 232 11:13:41 -45.549157 0.4156 BFGS: 233 11:13:41 -45.560926 0.4235 BFGS: 234 11:13:41 -45.572651 0.4319 BFGS: 235 11:13:41 -45.584347 0.4405 BFGS: 236 11:13:41 -45.596028 0.4495 BFGS: 237 11:13:41 -45.607708 0.4589 BFGS: 238 11:13:41 -45.619398 0.4686 BFGS: 239 11:13:41 -45.631110 0.4787 BFGS: 240 11:13:41 -45.642862 0.4891 BFGS: 241 11:13:41 -45.654692 0.4999 BFGS: 242 11:13:41 -45.666642 0.5111 BFGS: 243 11:13:41 -45.678757 0.5226 BFGS: 244 11:13:41 -45.691086 0.5346 BFGS: 245 11:13:42 -45.703681 0.5471 BFGS: 246 11:13:42 -45.716599 0.5600 BFGS: 247 11:13:42 -45.729897 0.5734 BFGS: 248 11:13:42 -45.743640 0.5874 BFGS: 249 11:13:42 -45.757894 0.6019 BFGS: 250 11:13:42 -45.772728 0.6170 BFGS: 251 11:13:42 -45.788216 0.6328 BFGS: 252 11:13:42 -45.804433 0.6492 BFGS: 253 11:13:42 -45.821458 0.6663 BFGS: 254 11:13:42 -45.839372 0.6841 BFGS: 255 11:13:42 -45.858256 0.7039 BFGS: 256 11:13:42 -45.878195 0.7249 BFGS: 257 11:13:42 -45.899273 0.7467 BFGS: 258 11:13:42 -45.921574 0.7694 BFGS: 259 11:13:42 -45.945183 0.7930 BFGS: 260 11:13:42 -45.970181 0.8173 BFGS: 261 11:13:42 -45.996649 0.8425 BFGS: 262 11:13:42 -46.024664 0.8685 BFGS: 263 11:13:43 -46.054298 0.8952 BFGS: 264 11:13:43 -46.085618 0.9226 BFGS: 265 11:13:43 -46.118685 0.9505 BFGS: 266 11:13:43 -46.153549 0.9790 BFGS: 267 11:13:43 -46.190252 1.0078 BFGS: 268 11:13:43 -46.228824 1.0369 BFGS: 269 11:13:43 -46.269281 1.0660 BFGS: 270 11:13:43 -46.311622 1.0950 BFGS: 271 11:13:43 -46.355829 1.1236 BFGS: 272 11:13:43 -46.401863 1.1516 BFGS: 273 11:13:43 -46.449660 1.1786 BFGS: 274 11:13:43 -46.499129 1.2042 BFGS: 275 11:13:43 -46.550151 1.2280 BFGS: 276 11:13:43 -46.602569 1.2494 BFGS: 277 11:13:43 -46.656192 1.2681 BFGS: 278 11:13:43 -46.710785 1.2832 BFGS: 279 11:13:43 -46.766069 1.2941 BFGS: 280 11:13:43 -46.821719 1.3024 BFGS: 281 11:13:43 -46.877358 1.3082 BFGS: 282 11:13:44 -46.932553 1.3081 BFGS: 283 11:13:44 -46.987473 1.3011 BFGS: 284 11:13:44 -47.042376 1.2860 BFGS: 285 11:13:44 -47.097521 1.2608 BFGS: 286 11:13:44 -47.153118 1.2232 BFGS: 287 11:13:44 -47.209242 1.1697 BFGS: 288 11:13:44 -47.265685 1.0958 BFGS: 289 11:13:44 -47.321692 0.9952 BFGS: 290 11:13:44 -47.375501 0.8603 BFGS: 291 11:13:44 -47.423606 0.6785 BFGS: 292 11:13:44 -47.460305 0.5820 BFGS: 293 11:13:44 -47.477757 0.3615 BFGS: 294 11:13:44 -47.479747 0.1757 BFGS: 295 11:13:44 -47.481619 0.1645 BFGS: 296 11:13:44 -47.491282 0.6320 BFGS: 297 11:13:44 -47.509836 1.2088 BFGS: 298 11:13:44 -47.537948 1.6377 BFGS: 299 11:13:45 -47.566972 1.7816 BFGS: 300 11:13:45 -47.596385 1.6949 BFGS: 301 11:13:45 -47.624284 1.3908 BFGS: 302 11:13:45 -47.647306 0.8554 BFGS: 303 11:13:45 -47.659498 0.1398 BFGS: 304 11:13:45 -47.660760 0.1616 BFGS: 305 11:13:45 -47.662556 0.3437 BFGS: 306 11:13:45 -47.668742 0.7635 BFGS: 307 11:13:45 -47.681309 1.2723 BFGS: 308 11:13:45 -47.695260 1.5808 BFGS: 309 11:13:45 -47.710555 1.7788 BFGS: 310 11:13:45 -47.726744 1.9074 BFGS: 311 11:13:45 -47.743424 1.9855 BFGS: 312 11:13:45 -47.760268 2.0233 BFGS: 313 11:13:45 -47.776983 2.0270 BFGS: 314 11:13:45 -47.793315 2.0005 BFGS: 315 11:13:45 -47.809034 1.9458 BFGS: 316 11:13:45 -47.823936 1.8635 BFGS: 317 11:13:45 -47.837833 1.7526 BFGS: 318 11:13:45 -47.850547 1.6102 BFGS: 319 11:13:45 -47.861907 1.4308 BFGS: 320 11:13:45 -47.871744 1.2039 BFGS: 321 11:13:45 -47.879891 0.9081 BFGS: 322 11:13:45 -47.886177 0.4823 BFGS: 323 11:13:45 -47.889354 0.1496 BFGS: 324 11:13:45 -47.891950 0.1413 BFGS: 325 11:13:45 -47.893303 0.2473 BFGS: 326 11:13:45 -47.894392 0.2516 BFGS: 327 11:13:45 -47.896686 0.2204 BFGS: 328 11:13:45 -47.901665 0.1129 BFGS: 329 11:13:45 -47.908486 0.0838 BFGS: 330 11:13:46 -47.914432 0.0806 BFGS: 331 11:13:46 -47.920270 0.0788 BFGS: 332 11:13:46 -47.926091 0.0775 BFGS: 333 11:13:46 -47.931890 0.0766 BFGS: 334 11:13:46 -47.937649 0.0760 BFGS: 335 11:13:46 -47.943342 0.0755 BFGS: 336 11:13:46 -47.948947 0.0753 BFGS: 337 11:13:46 -47.954441 0.0751 BFGS: 338 11:13:46 -47.959806 0.0750 BFGS: 339 11:13:46 -47.965027 0.0749 BFGS: 340 11:13:46 -47.970093 0.0748 BFGS: 341 11:13:46 -47.974993 0.0748 BFGS: 342 11:13:46 -47.979718 0.0747 BFGS: 343 11:13:46 -47.984263 0.0746 BFGS: 344 11:13:46 -47.988620 0.0744 BFGS: 345 11:13:46 -47.992784 0.0828 BFGS: 346 11:13:46 -47.996750 0.0964 BFGS: 347 11:13:46 -48.000515 0.1094 BFGS: 348 11:13:46 -48.004073 0.1216 BFGS: 349 11:13:46 -48.007421 0.1328 BFGS: 350 11:13:46 -48.010556 0.1429 BFGS: 351 11:13:46 -48.013475 0.1516 BFGS: 352 11:13:47 -48.016176 0.1588 BFGS: 353 11:13:47 -48.018657 0.1644 BFGS: 354 11:13:47 -48.020919 0.1680 BFGS: 355 11:13:47 -48.022961 0.1695 BFGS: 356 11:13:47 -48.024785 0.1687 BFGS: 357 11:13:47 -48.026395 0.1651 BFGS: 358 11:13:47 -48.027795 0.1586 BFGS: 359 11:13:47 -48.028993 0.1487 BFGS: 360 11:13:47 -48.030000 0.1349 BFGS: 361 11:13:47 -48.030831 0.1167 BFGS: 362 11:13:47 -48.031509 0.0933 BFGS: 363 11:13:47 -48.032071 0.0641 BFGS: 364 11:13:47 -48.032574 0.0555 BFGS: 365 11:13:47 -48.033114 0.0533 BFGS: 366 11:13:47 -48.033822 0.0950 BFGS: 367 11:13:47 -48.034858 0.1683 BFGS: 368 11:13:47 -48.036257 0.2329 BFGS: 369 11:13:47 -48.038245 0.2698 BFGS: 370 11:13:47 -48.041753 0.2715 BFGS: 371 11:13:47 -48.045709 0.2465 BFGS: 372 11:13:47 -48.049961 0.2190 BFGS: 373 11:13:47 -48.054516 0.1936 BFGS: 374 11:13:47 -48.059320 0.1711 BFGS: 375 11:13:47 -48.064323 0.1512 BFGS: 376 11:13:47 -48.069485 0.1336 BFGS: 377 11:13:47 -48.074772 0.1271 BFGS: 378 11:13:47 -48.080160 0.1253 BFGS: 379 11:13:47 -48.085627 0.1235 BFGS: 380 11:13:47 -48.091156 0.1216 BFGS: 381 11:13:47 -48.096731 0.1197 BFGS: 382 11:13:47 -48.102341 0.1177 BFGS: 383 11:13:47 -48.107975 0.1157 BFGS: 384 11:13:47 -48.113623 0.1137 BFGS: 385 11:13:47 -48.119277 0.1116 BFGS: 386 11:13:47 -48.124929 0.1095 BFGS: 387 11:13:47 -48.130572 0.1074 BFGS: 388 11:13:47 -48.136200 0.1052 BFGS: 389 11:13:47 -48.141806 0.1030 BFGS: 390 11:13:47 -48.147385 0.1008 BFGS: 391 11:13:47 -48.152933 0.0985 BFGS: 392 11:13:47 -48.158443 0.0961 BFGS: 393 11:13:47 -48.163912 0.0938 BFGS: 394 11:13:47 -48.169329 0.0913 BFGS: 395 11:13:47 -48.174640 0.0889 BFGS: 396 11:13:47 -48.179845 0.0864 BFGS: 397 11:13:47 -48.184946 0.0840 BFGS: 398 11:13:47 -48.189943 0.0815 BFGS: 399 11:13:47 -48.194836 0.0790 BFGS: 400 11:13:47 -48.199627 0.0765 BFGS: 401 11:13:47 -48.204315 0.0794 BFGS: 402 11:13:47 -48.208899 0.0846 BFGS: 403 11:13:47 -48.213382 0.0897 BFGS: 404 11:13:47 -48.217761 0.0947 BFGS: 405 11:13:47 -48.222037 0.0996 BFGS: 406 11:13:47 -48.226210 0.1043 BFGS: 407 11:13:47 -48.230280 0.1089 BFGS: 408 11:13:47 -48.234246 0.1134 BFGS: 409 11:13:47 -48.238109 0.1177 BFGS: 410 11:13:47 -48.241867 0.1219 BFGS: 411 11:13:47 -48.245521 0.1258 BFGS: 412 11:13:47 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-48.781973 0.3602 BFGS: 629 11:13:50 -48.783880 0.3919 BFGS: 630 11:13:50 -48.786319 0.3930 BFGS: 631 11:13:50 -48.789684 0.4116 BFGS: 632 11:13:50 -48.795034 0.4310 BFGS: 633 11:13:50 -48.805297 0.6009 BFGS: 634 11:13:50 -48.817950 0.8395 BFGS: 635 11:13:50 -48.825318 0.5978 BFGS: 636 11:13:50 -48.829920 0.6069 BFGS: 637 11:13:50 -48.834024 0.5553 BFGS: 638 11:13:50 -48.837675 0.5471 BFGS: 639 11:13:50 -48.841141 0.5195 BFGS: 640 11:13:50 -48.844412 0.5108 BFGS: 641 11:13:50 -48.847583 0.4887 BFGS: 642 11:13:50 -48.850634 0.4822 BFGS: 643 11:13:51 -48.853624 0.4598 BFGS: 644 11:13:51 -48.856521 0.4583 BFGS: 645 11:13:51 -48.859383 0.4302 BFGS: 646 11:13:51 -48.862154 0.4393 BFGS: 647 11:13:51 -48.864908 0.4026 BFGS: 648 11:13:51 -48.867572 0.4183 BFGS: 649 11:13:51 -48.870218 0.3866 BFGS: 650 11:13:51 -48.872797 0.3941 BFGS: 651 11:13:51 -48.875347 0.3708 BFGS: 652 11:13:51 -48.877845 0.3728 BFGS: 653 11:13:51 -48.880309 0.3520 BFGS: 654 11:13:51 -48.882725 0.3535 BFGS: 655 11:13:51 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-48.932285 0.1339 BFGS: 710 11:13:52 -48.933194 0.1340 BFGS: 711 11:13:52 -48.934114 0.1410 BFGS: 712 11:13:52 -48.935001 0.1389 BFGS: 713 11:13:52 -48.935900 0.1481 BFGS: 714 11:13:52 -48.936742 0.1410 BFGS: 715 11:13:52 -48.937611 0.1555 BFGS: 716 11:13:53 -48.938394 0.1417 BFGS: 717 11:13:53 -48.939218 0.1589 BFGS: 718 11:13:53 -48.939952 0.1448 BFGS: 719 11:13:53 -48.940708 0.1539 BFGS: 720 11:13:53 -48.941404 0.1434 BFGS: 721 11:13:53 -48.942097 0.1413 BFGS: 722 11:13:53 -48.942753 0.1275 BFGS: 723 11:13:53 -48.943381 0.1063 BFGS: 724 11:13:53 -48.943932 0.0558 BFGS: 725 11:13:53 -48.944127 0.0289 BFGS: 726 11:13:53 -48.944193 0.0172 BFGS: 727 11:13:53 -48.944281 0.0217 BFGS: 728 11:13:53 -48.944314 0.0192 BFGS: 729 11:13:53 -48.944325 0.0187 BFGS: 730 11:13:53 -48.944331 0.0174 BFGS: 731 11:13:53 -48.944332 0.0171 BFGS: 732 11:13:54 -48.944331 0.0168 BFGS: 733 11:13:54 -48.944331 0.0168 BFGS: 734 11:13:54 -48.944331 0.0166 BFGS: 735 11:13:54 -48.944331 0.0165 BFGS: 736 11:13:54 -48.944331 0.0164 BFGS: 737 11:13:54 -48.944332 0.0162 BFGS: 738 11:13:54 -48.944335 0.0159 BFGS: 739 11:13:54 -48.944343 0.0170 BFGS: 740 11:13:54 -48.944365 0.0193 BFGS: 741 11:13:54 -48.944424 0.0231 BFGS: 742 11:13:54 -48.944582 0.0290 BFGS: 743 11:13:54 -48.944988 0.0381 BFGS: 744 11:13:54 -48.945668 0.0459 BFGS: 745 11:13:54 -48.946531 0.0507 BFGS: 746 11:13:54 -48.947543 0.0533 BFGS: 747 11:13:54 -48.948663 0.0546 BFGS: 748 11:13:54 -48.949855 0.0548 BFGS: 749 11:13:54 -48.951084 0.0533 BFGS: 750 11:13:54 -48.952317 0.0504 BFGS: 751 11:13:55 -48.953498 0.0462 BFGS: 752 11:13:55 -48.954635 0.0405 BFGS: 753 11:13:55 -48.955483 0.0425 BFGS: 754 11:13:55 -48.956176 0.0559 BFGS: 755 11:13:55 -48.956783 0.0207 BFGS: 756 11:13:55 -48.957126 0.0203 BFGS: 757 11:13:55 -48.957250 0.0021 BFGS: 758 11:13:55 -48.957252 0.0051 BFGS: 759 11:13:55 -48.957255 0.0034 BFGS: 760 11:13:55 -48.957255 0.0022 BFGS: 761 11:13:55 -48.957255 0.0011 BFGS: 762 11:13:55 -48.957255 0.0002 BFGS: 763 11:13:55 -48.957255 0.0003 BFGS: 764 11:13:55 -48.957255 0.0002 BFGS: 765 11:13:55 -48.957255 0.0000 BFGS: 766 11:13:55 -48.957255 0.0000 BFGS: 767 11:13:55 -48.957255 0.0000 BFGS: 768 11:13:56 -48.957255 0.0000 BFGS: 769 11:13:56 -48.957255 0.0000 BFGS: 770 11:13:56 -48.957255 0.0000 BFGS: 771 11:13:56 -48.957255 0.0000 BFGS: 772 11:13:56 -48.957255 0.0000 Minimization converged after 772 steps. Maximum force component: 1.7665652535513916e-09 eV/Angstrom Maximum stress component: 9.914423142738251e-12 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 = [[0.00000000e+00 1.43785709e-01 2.50000000e-01] [1.59101854e-33 8.56214291e-01 7.50000000e-01] [5.00000000e-01 6.43785709e-01 2.50000000e-01] [5.00000000e-01 3.56214291e-01 7.50000000e-01] [3.38853236e-35 7.48275012e-01 2.50000000e-01] [0.00000000e+00 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] [2.52616269e-35 5.55870203e-01 4.80205353e-01] [0.00000000e+00 4.44129797e-01 5.19794647e-01] [1.51717642e-35 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([[11.23794633619569, 3.0633615963761845e-37, 0.0], [3.786918761785561e-36, 10.833737016805479, 0.0], [0.0, 0.0, 8.083070956953994]]) forces = [[-1.38518383e-31 -1.28544463e-11 4.98157709e-32] [ 6.08723363e-32 1.28544463e-11 -3.73618282e-32] [-1.38518383e-31 -1.28544463e-11 2.49078854e-32] [ 6.92591916e-32 1.28544463e-11 4.98157709e-32] [ 6.92591916e-32 -9.15974816e-12 0.00000000e+00] [ 3.20177812e-48 9.15974816e-12 0.00000000e+00] [ 1.38518383e-31 -9.15974816e-12 2.49078854e-32] [ 3.20177812e-48 9.15974816e-12 0.00000000e+00] [-8.65739894e-33 -1.76656525e-09 -5.65387156e-10] [ 8.65739894e-33 1.76656525e-09 -5.65387156e-10] [-1.73147979e-32 -1.76656525e-09 5.65387156e-10] [ 8.65739894e-33 1.76656525e-09 5.65387156e-10] [-8.65739894e-33 -1.76656525e-09 -5.65387156e-10] [ 3.24652460e-33 1.76656525e-09 -5.65387156e-10] [ 4.32869947e-33 -1.76656525e-09 5.65387156e-10] [ 8.65739894e-33 1.76656525e-09 5.65387156e-10] [-3.66288151e-11 -5.97912587e-11 -2.49078854e-32] [ 3.66288151e-11 5.97912587e-11 2.49078854e-32] [ 3.66288151e-11 -5.97912587e-11 -3.11348568e-32] [-3.66288151e-11 5.97912587e-11 2.49078854e-32] [-3.66288151e-11 -5.97912587e-11 -2.49078854e-32] [ 3.66288151e-11 5.97912587e-11 2.49078854e-32] [ 3.66288151e-11 -5.97912587e-11 -2.49078854e-32] [-3.66288151e-11 5.97912587e-11 2.49078854e-32]] stress = [ 9.56804718e-13 -9.91442314e-12 -1.44664998e-12 0.00000000e+00 0.00000000e+00 -1.01240718e-34] energy per atom = -1.9674506858659468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0