element(s): ['Cl', 'Si'] AFLOW prototype label: A2B_oP12_19_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0326', '1.7972276', '3.4291276', '0.47391782', '0.54860003', '0.41177558', '0.47394525', '0.44007665', '0.64916872', '0.47632387', '0.33544815', '0.51049789'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Si'] representative atom coordinates = [[0.47391782 0.54860003 0.41177558] [0.47394525 0.44007665 0.64916872] [0.47632387 0.33544815 0.51049789]] spacegroup = 19 cell = [[4.0326, 0, 0], [0, 7.2475, 0], [0, 0, 13.8283]] ========================================= Step Time Energy fmax BFGS: 0 15:15:56 -0.247493 4.317579 BFGS: 1 15:15:56 -2.554462 3.501645 BFGS: 2 15:15:56 -4.259179 2.855679 BFGS: 3 15:15:56 -5.559055 2.335669 BFGS: 4 15:15:56 -6.582536 1.910029 BFGS: 5 15:15:56 -7.411019 1.562043 BFGS: 6 15:15:56 -8.096014 1.337728 BFGS: 7 15:15:56 -8.670224 1.149385 BFGS: 8 15:15:56 -9.152263 0.990362 BFGS: 9 15:15:56 -9.548477 0.903736 BFGS: 10 15:15:56 -9.871225 0.855069 BFGS: 11 15:15:56 -10.129210 0.756982 BFGS: 12 15:15:56 -10.329386 0.620919 BFGS: 13 15:15:56 -10.478287 0.497215 BFGS: 14 15:15:56 -10.582981 0.427835 BFGS: 15 15:15:56 -10.651784 0.370349 BFGS: 16 15:15:56 -10.694976 0.385814 BFGS: 17 15:15:56 -10.725347 0.407560 BFGS: 18 15:15:56 -10.755533 0.419138 BFGS: 19 15:15:56 -10.791389 0.420627 BFGS: 20 15:15:56 -10.833471 0.413856 BFGS: 21 15:15:56 -10.880597 0.400370 BFGS: 22 15:15:56 -10.931059 0.381183 BFGS: 23 15:15:56 -10.982907 0.356886 BFGS: 24 15:15:56 -11.034069 0.327736 BFGS: 25 15:15:56 -11.082443 0.293708 BFGS: 26 15:15:56 -11.125935 0.254583 BFGS: 27 15:15:56 -11.161600 0.211492 BFGS: 28 15:15:56 -11.186190 0.170473 BFGS: 29 15:15:56 -11.201435 0.214669 BFGS: 30 15:15:56 -11.211095 0.220408 BFGS: 31 15:15:56 -11.228393 0.162891 BFGS: 32 15:15:56 -11.237161 0.179936 BFGS: 33 15:15:56 -11.243767 0.182566 BFGS: 34 15:15:56 -11.254219 0.223716 BFGS: 35 15:15:56 -11.264826 0.342592 BFGS: 36 15:15:56 -11.276174 0.404761 BFGS: 37 15:15:56 -11.288711 0.431808 BFGS: 38 15:15:56 -11.302534 0.436659 BFGS: 39 15:15:56 -11.317442 0.426198 BFGS: 40 15:15:56 -11.333135 0.405097 BFGS: 41 15:15:56 -11.349268 0.377302 BFGS: 42 15:15:56 -11.365488 0.346640 BFGS: 43 15:15:56 -11.381493 0.316866 BFGS: 44 15:15:56 -11.397087 0.291285 BFGS: 45 15:15:56 -11.412210 0.272143 BFGS: 46 15:15:56 -11.426928 0.260198 BFGS: 47 15:15:56 -11.441390 0.254830 BFGS: 48 15:15:56 -11.455783 0.254630 BFGS: 49 15:15:56 -11.470288 0.258056 BFGS: 50 15:15:56 -11.485063 0.263832 BFGS: 51 15:15:56 -11.500222 0.271091 BFGS: 52 15:15:56 -11.515825 0.279369 BFGS: 53 15:15:56 -11.531888 0.288477 BFGS: 54 15:15:56 -11.548398 0.298340 BFGS: 55 15:15:56 -11.565335 0.308904 BFGS: 56 15:15:56 -11.582673 0.320089 BFGS: 57 15:15:56 -11.600387 0.331737 BFGS: 58 15:15:56 -11.618456 0.343556 BFGS: 59 15:15:56 -11.636869 0.355058 BFGS: 60 15:15:56 -11.655627 0.365493 BFGS: 61 15:15:56 -11.674757 0.373774 BFGS: 62 15:15:56 -11.694311 0.378378 BFGS: 63 15:15:56 -11.714372 0.377223 BFGS: 64 15:15:56 -11.735060 0.367486 BFGS: 65 15:15:56 -11.756516 0.345350 BFGS: 66 15:15:56 -11.778862 0.305713 BFGS: 67 15:15:56 -11.802079 0.242126 BFGS: 68 15:15:56 -11.825700 0.148595 BFGS: 69 15:15:56 -11.848221 0.132344 BFGS: 70 15:15:56 -11.864173 0.165519 BFGS: 71 15:15:56 -11.874528 0.179404 BFGS: 72 15:15:56 -11.886108 0.194498 BFGS: 73 15:15:57 -11.896802 0.181535 BFGS: 74 15:15:57 -11.907753 0.175935 BFGS: 75 15:15:57 -11.918968 0.161151 BFGS: 76 15:15:57 -11.929780 0.138065 BFGS: 77 15:15:57 -11.939806 0.160757 BFGS: 78 15:15:57 -11.949625 0.242860 BFGS: 79 15:15:57 -11.960416 0.297321 BFGS: 80 15:15:57 -11.972217 0.310562 BFGS: 81 15:15:57 -11.983822 0.288789 BFGS: 82 15:15:57 -11.994698 0.247986 BFGS: 83 15:15:57 -12.004297 0.200135 BFGS: 84 15:15:57 -12.012282 0.150841 BFGS: 85 15:15:57 -12.018372 0.105396 BFGS: 86 15:15:57 -12.021788 0.082459 BFGS: 87 15:15:57 -12.023550 0.080456 BFGS: 88 15:15:57 -12.025697 0.086711 BFGS: 89 15:15:57 -12.027177 0.097317 BFGS: 90 15:15:57 -12.030093 0.115908 BFGS: 91 15:15:57 -12.035212 0.134765 BFGS: 92 15:15:57 -12.042475 0.143640 BFGS: 93 15:15:57 -12.051616 0.137850 BFGS: 94 15:15:57 -12.058304 0.102471 BFGS: 95 15:15:57 -12.062187 0.052903 BFGS: 96 15:15:57 -12.062768 0.033600 BFGS: 97 15:15:57 -12.062972 0.034156 BFGS: 98 15:15:57 -12.063232 0.027882 BFGS: 99 15:15:57 -12.063759 0.032132 BFGS: 100 15:15:57 -12.065878 0.048249 BFGS: 101 15:15:57 -12.069714 0.077110 BFGS: 102 15:15:57 -12.074195 0.106578 BFGS: 103 15:15:57 -12.079358 0.135856 BFGS: 104 15:15:57 -12.085187 0.164245 BFGS: 105 15:15:57 -12.091703 0.191151 BFGS: 106 15:15:57 -12.098965 0.216045 BFGS: 107 15:15:57 -12.107055 0.238410 BFGS: 108 15:15:57 -12.115858 0.257137 BFGS: 109 15:15:57 -12.124403 0.269824 BFGS: 110 15:15:57 -12.132845 0.278307 BFGS: 111 15:15:57 -12.141271 0.283231 BFGS: 112 15:15:57 -12.149710 0.286072 BFGS: 113 15:15:57 -12.158185 0.286015 BFGS: 114 15:15:57 -12.166666 0.286512 BFGS: 115 15:15:57 -12.175201 0.280463 BFGS: 116 15:15:57 -12.183584 0.288238 BFGS: 117 15:15:57 -12.192115 0.266442 BFGS: 118 15:15:57 -12.200240 0.279990 BFGS: 119 15:15:57 -12.208482 0.273493 BFGS: 120 15:15:57 -12.216673 0.271400 BFGS: 121 15:15:57 -12.224874 0.266163 BFGS: 122 15:15:57 -12.233050 0.261149 BFGS: 123 15:15:57 -12.241216 0.254681 BFGS: 124 15:15:57 -12.249355 0.248001 BFGS: 125 15:15:57 -12.257482 0.240149 BFGS: 126 15:15:57 -12.265580 0.232138 BFGS: 127 15:15:57 -12.273666 0.237659 BFGS: 128 15:15:57 -12.281710 0.247438 BFGS: 129 15:15:57 -12.289755 0.256254 BFGS: 130 15:15:57 -12.297689 0.266608 BFGS: 131 15:15:57 -12.305724 0.272929 BFGS: 132 15:15:57 -12.313192 0.288593 BFGS: 133 15:15:57 -12.321184 0.288067 BFGS: 134 15:15:57 -12.328062 0.305772 BFGS: 135 15:15:57 -12.335439 0.312454 BFGS: 136 15:15:57 -12.342670 0.322039 BFGS: 137 15:15:57 -12.350341 0.327751 BFGS: 138 15:15:57 -12.358225 0.333686 BFGS: 139 15:15:57 -12.366512 0.333368 BFGS: 140 15:15:57 -12.374588 0.335448 BFGS: 141 15:15:57 -12.384791 0.324246 BFGS: 142 15:15:57 -12.393176 0.330336 BFGS: 143 15:15:57 -12.405154 0.314719 BFGS: 144 15:15:57 -12.416088 0.310388 BFGS: 145 15:15:57 -12.429414 0.294564 BFGS: 146 15:15:57 -12.442786 0.281059 BFGS: 147 15:15:57 -12.457814 0.258612 BFGS: 148 15:15:57 -12.471682 0.239149 BFGS: 149 15:15:57 -12.484199 0.212751 BFGS: 150 15:15:57 -12.495126 0.194706 BFGS: 151 15:15:57 -12.505134 0.163886 BFGS: 152 15:15:57 -12.513600 0.146369 BFGS: 153 15:15:57 -12.521260 0.131347 BFGS: 154 15:15:57 -12.527681 0.133035 BFGS: 155 15:15:57 -12.533294 0.137737 BFGS: 156 15:15:57 -12.538014 0.139647 BFGS: 157 15:15:57 -12.542182 0.144208 BFGS: 158 15:15:57 -12.545996 0.145351 BFGS: 159 15:15:57 -12.549978 0.149376 BFGS: 160 15:15:57 -12.554746 0.149913 BFGS: 161 15:15:57 -12.560990 0.150532 BFGS: 162 15:15:57 -12.569521 0.149491 BFGS: 163 15:15:57 -12.579060 0.155795 BFGS: 164 15:15:57 -12.588325 0.171574 BFGS: 165 15:15:57 -12.597406 0.180938 BFGS: 166 15:15:57 -12.605921 0.185175 BFGS: 167 15:15:57 -12.613692 0.183485 BFGS: 168 15:15:57 -12.620398 0.174970 BFGS: 169 15:15:57 -12.625894 0.157086 BFGS: 170 15:15:57 -12.630270 0.159150 BFGS: 171 15:15:57 -12.633777 0.156783 BFGS: 172 15:15:57 -12.636547 0.134556 BFGS: 173 15:15:57 -12.638691 0.114653 BFGS: 174 15:15:57 -12.640754 0.106425 BFGS: 175 15:15:57 -12.645209 0.107591 BFGS: 176 15:15:57 -12.651082 0.120587 BFGS: 177 15:15:57 -12.656356 0.133009 BFGS: 178 15:15:57 -12.661560 0.143127 BFGS: 179 15:15:57 -12.666779 0.151463 BFGS: 180 15:15:57 -12.672031 0.158522 BFGS: 181 15:15:57 -12.677317 0.164649 BFGS: 182 15:15:57 -12.682637 0.170068 BFGS: 183 15:15:57 -12.687986 0.174928 BFGS: 184 15:15:57 -12.693362 0.179332 BFGS: 185 15:15:57 -12.698762 0.183357 BFGS: 186 15:15:57 -12.704183 0.187061 BFGS: 187 15:15:57 -12.709622 0.190490 BFGS: 188 15:15:57 -12.715077 0.193680 BFGS: 189 15:15:57 -12.720546 0.196662 BFGS: 190 15:15:57 -12.726027 0.199462 BFGS: 191 15:15:57 -12.731517 0.202102 BFGS: 192 15:15:57 -12.737016 0.204603 BFGS: 193 15:15:57 -12.742522 0.206982 BFGS: 194 15:15:57 -12.748033 0.209257 BFGS: 195 15:15:57 -12.753548 0.211443 BFGS: 196 15:15:57 -12.759067 0.213554 BFGS: 197 15:15:57 -12.764589 0.215605 BFGS: 198 15:15:57 -12.770112 0.217611 BFGS: 199 15:15:57 -12.775638 0.219587 BFGS: 200 15:15:57 -12.781165 0.221549 BFGS: 201 15:15:58 -12.786694 0.223512 BFGS: 202 15:15:58 -12.792225 0.225500 BFGS: 203 15:15:58 -12.797757 0.227564 BFGS: 204 15:15:58 -12.803286 0.231101 BFGS: 205 15:15:58 -12.808803 0.235587 BFGS: 206 15:15:58 -12.814381 0.237657 BFGS: 207 15:15:58 -12.819618 0.252945 BFGS: 208 15:15:58 -12.825091 0.260204 BFGS: 209 15:15:58 -12.831528 0.213554 BFGS: 210 15:15:58 -12.837232 0.211204 BFGS: 211 15:15:58 -12.842828 0.216610 BFGS: 212 15:15:58 -12.848550 0.216098 BFGS: 213 15:15:58 -12.854179 0.223223 BFGS: 214 15:15:58 -12.860285 0.202241 BFGS: 215 15:15:58 -12.866187 0.196292 BFGS: 216 15:15:58 -12.872003 0.201283 BFGS: 217 15:15:58 -12.877938 0.202963 BFGS: 218 15:15:58 -12.883919 0.206110 BFGS: 219 15:15:58 -12.889993 0.208530 BFGS: 220 15:15:58 -12.896144 0.211336 BFGS: 221 15:15:58 -12.902391 0.213884 BFGS: 222 15:15:58 -12.908728 0.216551 BFGS: 223 15:15:58 -12.915163 0.219074 BFGS: 224 15:15:58 -12.921694 0.221618 BFGS: 225 15:15:58 -12.928324 0.224042 BFGS: 226 15:15:58 -12.935048 0.226437 BFGS: 227 15:15:58 -12.941863 0.228708 BFGS: 228 15:15:58 -12.948763 0.230918 BFGS: 229 15:15:58 -12.955743 0.232991 BFGS: 230 15:15:58 -12.962791 0.234985 BFGS: 231 15:15:58 -12.969898 0.236818 BFGS: 232 15:15:58 -12.977052 0.238567 BFGS: 233 15:15:58 -12.984239 0.240124 BFGS: 234 15:15:58 -12.991444 0.241610 BFGS: 235 15:15:58 -12.998653 0.242829 BFGS: 236 15:15:58 -13.005847 0.244172 BFGS: 237 15:15:58 -13.013012 0.245033 BFGS: 238 15:15:58 -13.020128 0.246184 BFGS: 239 15:15:58 -13.027189 0.246366 BFGS: 240 15:15:58 -13.034173 0.247499 BFGS: 241 15:15:58 -13.041089 0.246470 BFGS: 242 15:15:58 -13.047906 0.248401 BFGS: 243 15:15:58 -13.054665 0.244833 BFGS: 244 15:15:58 -13.061296 0.249425 BFGS: 245 15:15:58 -13.067899 0.242244 BFGS: 246 15:15:58 -13.074357 0.247776 BFGS: 247 15:15:58 -13.080785 0.242060 BFGS: 248 15:15:58 -13.087095 0.243992 BFGS: 249 15:15:58 -13.093349 0.240723 BFGS: 250 15:15:58 -13.099514 0.240459 BFGS: 251 15:15:58 -13.105614 0.238032 BFGS: 252 15:15:58 -13.111639 0.236786 BFGS: 253 15:15:58 -13.117600 0.234531 BFGS: 254 15:15:58 -13.123495 0.232775 BFGS: 255 15:15:58 -13.129327 0.230479 BFGS: 256 15:15:58 -13.135098 0.228408 BFGS: 257 15:15:58 -13.140810 0.226006 BFGS: 258 15:15:58 -13.146465 0.223715 BFGS: 259 15:15:58 -13.152062 0.221197 BFGS: 260 15:15:58 -13.157605 0.218740 BFGS: 261 15:15:58 -13.163091 0.216111 BFGS: 262 15:15:58 -13.168525 0.213524 BFGS: 263 15:15:58 -13.173902 0.210793 BFGS: 264 15:15:58 -13.179229 0.208105 BFGS: 265 15:15:58 -13.184500 0.205280 BFGS: 266 15:15:58 -13.189721 0.202514 BFGS: 267 15:15:58 -13.194886 0.199599 BFGS: 268 15:15:58 -13.200002 0.196779 BFGS: 269 15:15:58 -13.205061 0.193774 BFGS: 270 15:15:58 -13.210073 0.190928 BFGS: 271 15:15:58 -13.215024 0.187823 BFGS: 272 15:15:58 -13.219932 0.184985 BFGS: 273 15:15:58 -13.224776 0.181757 BFGS: 274 15:15:58 -13.229580 0.178975 BFGS: 275 15:15:58 -13.234315 0.175592 BFGS: 276 15:15:58 -13.239016 0.172910 BFGS: 277 15:15:58 -13.243643 0.169353 BFGS: 278 15:15:58 -13.248238 0.166776 BFGS: 279 15:15:58 -13.252758 0.163089 BFGS: 280 15:15:58 -13.257245 0.160555 BFGS: 281 15:15:58 -13.261660 0.156826 BFGS: 282 15:15:58 -13.266037 0.154268 BFGS: 283 15:15:58 -13.270347 0.150546 BFGS: 284 15:15:58 -13.274614 0.147962 BFGS: 285 15:15:58 -13.278819 0.144233 BFGS: 286 15:15:58 -13.282976 0.141670 BFGS: 287 15:15:58 -13.287075 0.137883 BFGS: 288 15:15:58 -13.291123 0.135412 BFGS: 289 15:15:58 -13.295116 0.131495 BFGS: 290 15:15:58 -13.299055 0.129208 BFGS: 291 15:15:58 -13.302941 0.125067 BFGS: 292 15:15:58 -13.306771 0.123079 BFGS: 293 15:15:58 -13.310551 0.118597 BFGS: 294 15:15:58 -13.314273 0.117040 BFGS: 295 15:15:58 -13.317947 0.112095 BFGS: 296 15:15:58 -13.321561 0.111072 BFGS: 297 15:15:58 -13.325129 0.105624 BFGS: 298 15:15:58 -13.328635 0.105084 BFGS: 299 15:15:58 -13.332098 0.099326 BFGS: 300 15:15:58 -13.335499 0.098946 BFGS: 301 15:15:58 -13.338856 0.093305 BFGS: 302 15:15:58 -13.342152 0.092656 BFGS: 303 15:15:58 -13.345403 0.087505 BFGS: 304 15:15:58 -13.348596 0.086362 BFGS: 305 15:15:58 -13.351742 0.081800 BFGS: 306 15:15:58 -13.354832 0.080187 BFGS: 307 15:15:58 -13.357875 0.076134 BFGS: 308 15:15:58 -13.360863 0.074175 BFGS: 309 15:15:58 -13.363803 0.070512 BFGS: 310 15:15:58 -13.366690 0.068331 BFGS: 311 15:15:58 -13.369529 0.064959 BFGS: 312 15:15:58 -13.372316 0.062652 BFGS: 313 15:15:58 -13.375055 0.059503 BFGS: 314 15:15:58 -13.377744 0.057139 BFGS: 315 15:15:58 -13.380384 0.054171 BFGS: 316 15:15:58 -13.382976 0.051798 BFGS: 317 15:15:58 -13.385519 0.048987 BFGS: 318 15:15:58 -13.388014 0.046642 BFGS: 319 15:15:58 -13.390462 0.043976 BFGS: 320 15:15:58 -13.392863 0.042785 BFGS: 321 15:15:58 -13.395218 0.042324 BFGS: 322 15:15:58 -13.397526 0.041841 BFGS: 323 15:15:58 -13.399788 0.041379 BFGS: 324 15:15:58 -13.402004 0.040897 BFGS: 325 15:15:58 -13.404176 0.040434 BFGS: 326 15:15:58 -13.406304 0.039953 BFGS: 327 15:15:58 -13.408387 0.039491 BFGS: 328 15:15:58 -13.410427 0.040316 BFGS: 329 15:15:58 -13.412423 0.041225 BFGS: 330 15:15:58 -13.414378 0.042134 BFGS: 331 15:15:58 -13.416290 0.043021 BFGS: 332 15:15:58 -13.418160 0.043910 BFGS: 333 15:15:58 -13.419990 0.044773 BFGS: 334 15:15:58 -13.421779 0.045640 BFGS: 335 15:15:58 -13.423528 0.046478 BFGS: 336 15:15:58 -13.425238 0.047323 BFGS: 337 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15:16:04 -13.537064 0.002929 BFGS: 797 15:16:04 -13.537066 0.001516 BFGS: 798 15:16:04 -13.537068 0.001074 BFGS: 799 15:16:04 -13.537070 0.001518 BFGS: 800 15:16:04 -13.537071 0.003007 BFGS: 801 15:16:04 -13.537073 0.004527 BFGS: 802 15:16:04 -13.537075 0.006064 BFGS: 803 15:16:04 -13.537076 0.007608 BFGS: 804 15:16:04 -13.537078 0.009150 BFGS: 805 15:16:04 -13.537080 0.010677 BFGS: 806 15:16:04 -13.537082 0.012175 BFGS: 807 15:16:04 -13.537083 0.013621 BFGS: 808 15:16:04 -13.537085 0.014984 BFGS: 809 15:16:04 -13.537088 0.016215 BFGS: 810 15:16:04 -13.537090 0.017227 BFGS: 811 15:16:04 -13.537093 0.017826 BFGS: 812 15:16:04 -13.537096 0.017324 BFGS: 813 15:16:04 -13.537097 0.015162 BFGS: 814 15:16:04 -13.537098 0.011833 BFGS: 815 15:16:04 -13.537098 0.008986 BFGS: 816 15:16:04 -13.537098 0.007725 BFGS: 817 15:16:04 -13.537098 0.006145 BFGS: 818 15:16:04 -13.537099 0.005835 BFGS: 819 15:16:04 -13.537100 0.005377 BFGS: 820 15:16:04 -13.537101 0.005720 BFGS: 821 15:16:04 -13.537102 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0.004827 BFGS: 924 15:16:06 -13.537204 0.004810 BFGS: 925 15:16:06 -13.537205 0.004739 BFGS: 926 15:16:06 -13.537206 0.004746 BFGS: 927 15:16:06 -13.537207 0.004641 BFGS: 928 15:16:06 -13.537208 0.004700 BFGS: 929 15:16:06 -13.537209 0.004523 BFGS: 930 15:16:06 -13.537209 0.004680 BFGS: 931 15:16:06 -13.537210 0.004425 BFGS: 932 15:16:06 -13.537211 0.004621 BFGS: 933 15:16:06 -13.537212 0.004425 BFGS: 934 15:16:06 -13.537213 0.004533 BFGS: 935 15:16:06 -13.537214 0.004428 BFGS: 936 15:16:06 -13.537214 0.004470 BFGS: 937 15:16:06 -13.537215 0.004410 BFGS: 938 15:16:06 -13.537216 0.004421 BFGS: 939 15:16:06 -13.537217 0.004380 BFGS: 940 15:16:06 -13.537218 0.004377 BFGS: 941 15:16:06 -13.537218 0.004343 BFGS: 942 15:16:06 -13.537219 0.004334 BFGS: 943 15:16:06 -13.537220 0.004303 BFGS: 944 15:16:06 -13.537221 0.004290 BFGS: 945 15:16:06 -13.537221 0.004261 BFGS: 946 15:16:06 -13.537222 0.004245 BFGS: 947 15:16:06 -13.537223 0.004216 BFGS: 948 15:16:06 -13.537224 0.004199 BFGS: 949 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15:16:07 -13.537257 0.003169 BFGS: 1001 15:16:07 -13.537257 0.003094 BFGS: 1002 15:16:07 -13.537258 0.003124 BFGS: 1003 15:16:07 -13.537258 0.003071 BFGS: 1004 15:16:07 -13.537259 0.003083 BFGS: 1005 15:16:07 -13.537259 0.003041 BFGS: 1006 15:16:07 -13.537260 0.003043 BFGS: 1007 15:16:07 -13.537260 0.003005 BFGS: 1008 15:16:07 -13.537261 0.003001 BFGS: 1009 15:16:07 -13.537261 0.002965 BFGS: 1010 15:16:07 -13.537262 0.002958 BFGS: 1011 15:16:07 -13.537262 0.002921 BFGS: 1012 15:16:07 -13.537262 0.002912 BFGS: 1013 15:16:07 -13.537263 0.002873 BFGS: 1014 15:16:07 -13.537263 0.002864 BFGS: 1015 15:16:07 -13.537264 0.002821 BFGS: 1016 15:16:07 -13.537264 0.002815 BFGS: 1017 15:16:07 -13.537265 0.002765 BFGS: 1018 15:16:07 -13.537265 0.002765 BFGS: 1019 15:16:07 -13.537265 0.002704 BFGS: 1020 15:16:07 -13.537266 0.002717 BFGS: 1021 15:16:07 -13.537266 0.002637 BFGS: 1022 15:16:07 -13.537267 0.002673 BFGS: 1023 15:16:07 -13.537267 0.002561 BFGS: 1024 15:16:07 -13.537267 0.002637 BFGS: 1025 15:16:07 -13.537268 0.002483 BFGS: 1026 15:16:07 -13.537268 0.002598 BFGS: 1027 15:16:07 -13.537268 0.002431 BFGS: 1028 15:16:07 -13.537269 0.002540 BFGS: 1029 15:16:07 -13.537269 0.002406 BFGS: 1030 15:16:07 -13.537269 0.002474 BFGS: 1031 15:16:07 -13.537270 0.002380 BFGS: 1032 15:16:07 -13.537270 0.002414 BFGS: 1033 15:16:07 -13.537270 0.002344 BFGS: 1034 15:16:07 -13.537271 0.002356 BFGS: 1035 15:16:07 -13.537271 0.002299 BFGS: 1036 15:16:07 -13.537271 0.002299 BFGS: 1037 15:16:07 -13.537271 0.002247 BFGS: 1038 15:16:07 -13.537272 0.002240 BFGS: 1039 15:16:07 -13.537272 0.002189 BFGS: 1040 15:16:07 -13.537272 0.002178 BFGS: 1041 15:16:07 -13.537273 0.002125 BFGS: 1042 15:16:07 -13.537273 0.002113 BFGS: 1043 15:16:07 -13.537273 0.002056 BFGS: 1044 15:16:07 -13.537273 0.002046 BFGS: 1045 15:16:07 -13.537274 0.001982 BFGS: 1046 15:16:07 -13.537274 0.001978 BFGS: 1047 15:16:07 -13.537274 0.001901 BFGS: 1048 15:16:07 -13.537274 0.001910 BFGS: 1049 15:16:07 -13.537274 0.001812 BFGS: 1050 15:16:07 -13.537275 0.001846 BFGS: 1051 15:16:07 -13.537275 0.001714 BFGS: 1052 15:16:07 -13.537275 0.001786 BFGS: 1053 15:16:07 -13.537275 0.001617 BFGS: 1054 15:16:07 -13.537275 0.001719 BFGS: 1055 15:16:07 -13.537276 0.001544 BFGS: 1056 15:16:07 -13.537276 0.001632 BFGS: 1057 15:16:07 -13.537276 0.001490 BFGS: 1058 15:16:07 -13.537276 0.001539 BFGS: 1059 15:16:07 -13.537276 0.001430 BFGS: 1060 15:16:07 -13.537276 0.001448 BFGS: 1061 15:16:07 -13.537276 0.001358 BFGS: 1062 15:16:07 -13.537277 0.001356 BFGS: 1063 15:16:07 -13.537277 0.001273 BFGS: 1064 15:16:07 -13.537277 0.001260 BFGS: 1065 15:16:07 -13.537277 0.001177 BFGS: 1066 15:16:07 -13.537277 0.001158 BFGS: 1067 15:16:07 -13.537277 0.001069 BFGS: 1068 15:16:07 -13.537277 0.001050 BFGS: 1069 15:16:07 -13.537277 0.000950 BFGS: 1070 15:16:07 -13.537277 0.000938 BFGS: 1071 15:16:07 -13.537277 0.000814 BFGS: 1072 15:16:07 -13.537277 0.000823 BFGS: 1073 15:16:07 -13.537278 0.000659 BFGS: 1074 15:16:07 -13.537278 0.000709 BFGS: 1075 15:16:07 -13.537278 0.000484 BFGS: 1076 15:16:07 -13.537278 0.000582 BFGS: 1077 15:16:07 -13.537278 0.000322 BFGS: 1078 15:16:07 -13.537278 0.000407 BFGS: 1079 15:16:07 -13.537278 0.000147 BFGS: 1080 15:16:07 -13.537278 0.000200 BFGS: 1081 15:16:07 -13.537278 0.000091 BFGS: 1082 15:16:07 -13.537278 0.000020 BFGS: 1083 15:16:08 -13.537278 0.000003 BFGS: 1084 15:16:08 -13.537278 0.000002 BFGS: 1085 15:16:08 -13.537278 0.000005 BFGS: 1086 15:16:08 -13.537278 0.000001 BFGS: 1087 15:16:08 -13.537278 0.000000 BFGS: 1088 15:16:08 -13.537278 0.000002 BFGS: 1089 15:16:08 -13.537278 0.000001 BFGS: 1090 15:16:08 -13.537278 0.000000 BFGS: 1091 15:16:08 -13.537278 0.000000 BFGS: 1092 15:16:08 -13.537278 0.000000 BFGS: 1093 15:16:08 -13.537278 0.000001 BFGS: 1094 15:16:08 -13.537278 0.000000 BFGS: 1095 15:16:08 -13.537278 0.000000 BFGS: 1096 15:16:08 -13.537278 0.000000 BFGS: 1097 15:16:08 -13.537278 0.000000 BFGS: 1098 15:16:08 -13.537278 0.000000 BFGS: 1099 15:16:08 -13.537278 0.000000 Minimization converged after 1099 steps. Maximum force component: 2.7940087659035513e-10 eV/Angstrom Maximum stress component: 1.5241235264057369e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si'] basis = [[0.65850584 0.75 0.47723535] [0.84149416 0.25 0.97723535] [0.34149416 0.25 0.02276465] [0.15850584 0.75 0.52276465] [0.75 0.3101325 0.71586773] [0.75 0.6898675 0.21586773] [0.25 0.8101325 0.78413227] [0.25 0.1898675 0.28413227] [0.15850584 0.25 0.49056134] [0.34149416 0.75 0.99056134] [0.84149416 0.75 0.00943866] [0.65850584 0.25 0.50943866]] cellpar = Cell([4.005456772244982, 5.84747883904109, 71.8135919017927]) forces = [[ 2.69567646e-10 2.79400877e-10 -4.13907748e-12] [-2.69567646e-10 -2.79400877e-10 -4.13907748e-12] [-2.69567646e-10 2.79400877e-10 4.13907748e-12] [ 2.69567646e-10 -2.79400877e-10 4.13907748e-12] [-4.14075424e-13 2.35077278e-21 -2.97520741e-12] [ 4.14075424e-13 -2.35077278e-21 -2.97520741e-12] [ 4.14075424e-13 2.35077278e-21 2.97520741e-12] [-4.14075424e-13 -2.35077278e-21 2.97520741e-12] [-2.69567496e-10 -9.61137938e-11 -7.29282830e-11] [ 2.69567496e-10 9.61137938e-11 -7.29282830e-11] [ 2.69567496e-10 -9.61137938e-11 7.29282830e-11] [-2.69567496e-10 9.61137938e-11 7.29282830e-11]] stress = [-1.46240605e-12 1.52412353e-12 -1.50985512e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.1045279368041345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0