element(s): ['S'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.042824', '0.49229402', '0.77292025', '0.10472167', '0.87686834'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0.85321825 0.47858317 0.25150342]] spacegroup = 148 cell = [[11.0428, 0, 0], [-5.5214, 9.5633453289108, 0], [0, 0, 5.4363]] ========================================= Step Time Energy fmax BFGS: 0 15:13:21 -45.281945 2.864712 BFGS: 1 15:13:21 -47.624714 3.085086 BFGS: 2 15:13:21 -49.428736 4.298442 BFGS: 3 15:13:21 -49.095032 3.488320 BFGS: 4 15:13:21 -50.008898 2.782379 BFGS: 5 15:13:21 -47.922573 4.167898 BFGS: 6 15:13:21 -49.601530 4.205488 BFGS: 7 15:13:21 -48.194062 3.072135 BFGS: 8 15:13:21 -49.669158 3.639588 BFGS: 9 15:13:21 -48.163125 4.125302 BFGS: 10 15:13:21 -50.029724 3.851359 BFGS: 11 15:13:21 -48.111416 2.996592 BFGS: 12 15:13:21 -49.505668 3.359276 BFGS: 13 15:13:21 -48.497533 4.080282 BFGS: 14 15:13:21 -50.452417 2.543450 BFGS: 15 15:13:21 -48.382822 2.992593 BFGS: 16 15:13:21 -49.803065 3.482650 BFGS: 17 15:13:21 -48.257070 3.992876 BFGS: 18 15:13:21 -50.292751 3.495949 BFGS: 19 15:13:21 -48.258404 2.932868 BFGS: 20 15:13:21 -49.616331 3.295602 BFGS: 21 15:13:21 -48.631826 3.959048 BFGS: 22 15:13:21 -50.593863 2.144861 BFGS: 23 15:13:21 -49.095236 3.045897 BFGS: 24 15:13:21 -50.297753 3.487724 BFGS: 25 15:13:21 -47.952088 3.862560 BFGS: 26 15:13:21 -49.941796 3.834745 BFGS: 27 15:13:21 -48.681470 2.955931 BFGS: 28 15:13:21 -50.010827 3.499662 BFGS: 29 15:13:21 -48.338280 3.860973 BFGS: 30 15:13:21 -50.295176 3.517060 BFGS: 31 15:13:21 -48.431543 2.918232 BFGS: 32 15:13:21 -49.778829 3.333736 BFGS: 33 15:13:21 -48.643133 3.858251 BFGS: 34 15:13:21 -50.572421 2.627983 BFGS: 35 15:13:21 -48.194743 2.887297 BFGS: 36 15:13:21 -49.731893 3.291820 BFGS: 37 15:13:21 -48.718114 3.841712 BFGS: 38 15:13:21 -50.625550 2.279971 BFGS: 39 15:13:21 -48.754773 2.947520 BFGS: 40 15:13:21 -50.120517 3.517382 BFGS: 41 15:13:21 -48.302407 3.783359 BFGS: 42 15:13:21 -50.222251 3.571195 BFGS: 43 15:13:21 -48.534241 2.914620 BFGS: 44 15:13:21 -49.878945 3.379753 BFGS: 45 15:13:21 -48.593603 3.791502 BFGS: 46 15:13:21 -50.504538 2.975314 BFGS: 47 15:13:21 -48.300155 2.885338 BFGS: 48 15:13:21 -49.746815 3.285099 BFGS: 49 15:13:21 -48.757443 3.789932 BFGS: 50 15:13:21 -50.635017 2.254243 BFGS: 51 15:13:21 -48.767536 2.937242 BFGS: 52 15:13:21 -50.139175 3.502916 BFGS: 53 15:13:21 -48.327656 3.740741 BFGS: 54 15:13:22 -50.226267 3.535121 BFGS: 55 15:13:22 -48.554583 2.906252 BFGS: 56 15:13:22 -49.904228 3.379221 BFGS: 57 15:13:22 -48.600725 3.754438 BFGS: 58 15:13:22 -50.494919 3.004106 BFGS: 59 15:13:22 -48.329596 2.878739 BFGS: 60 15:13:22 -49.766288 3.282977 BFGS: 61 15:13:22 -48.765152 3.758051 BFGS: 62 15:13:22 -50.631067 2.306854 BFGS: 63 15:13:22 -48.608662 2.912453 BFGS: 64 15:13:22 -50.044406 3.453018 BFGS: 65 15:13:22 -48.455751 3.725533 BFGS: 66 15:13:22 -50.346760 3.359845 BFGS: 67 15:13:22 -48.469012 2.893531 BFGS: 68 15:13:22 -49.839245 3.322368 BFGS: 69 15:13:22 -48.694785 3.738359 BFGS: 70 15:13:22 -50.572028 2.680835 BFGS: 71 15:13:22 -48.264302 2.863972 BFGS: 72 15:13:22 -49.776511 3.276932 BFGS: 73 15:13:22 -48.769964 3.737794 BFGS: 74 15:13:22 -50.631318 2.323657 BFGS: 75 15:13:22 -48.540664 2.896427 BFGS: 76 15:13:22 -50.004263 3.418727 BFGS: 77 15:13:22 -48.516645 3.712852 BFGS: 78 15:13:22 -50.403285 3.245481 BFGS: 79 15:13:22 -48.432065 2.881912 BFGS: 80 15:13:22 -49.818576 3.296301 BFGS: 81 15:13:22 -48.734471 3.725080 BFGS: 82 15:13:22 -50.601411 2.531477 BFGS: 83 15:13:22 -48.244463 2.860583 BFGS: 84 15:13:22 -49.795533 3.277181 BFGS: 85 15:13:22 -48.761987 3.722559 BFGS: 86 15:13:22 -50.624070 2.394593 BFGS: 87 15:13:22 -48.322447 2.865839 BFGS: 88 15:13:22 -49.868129 3.320894 BFGS: 89 15:13:22 -48.681541 3.712863 BFGS: 90 15:13:22 -50.558841 2.759918 BFGS: 91 15:13:22 -48.295333 2.860780 BFGS: 92 15:13:22 -49.784498 3.262027 BFGS: 93 15:13:22 -48.783351 3.716241 BFGS: 94 15:13:22 -50.639800 2.299402 BFGS: 95 15:13:22 -48.580290 2.888371 BFGS: 96 15:13:22 -50.032726 3.413813 BFGS: 97 15:13:22 -48.510056 3.691700 BFGS: 98 15:13:22 -50.391409 3.265782 BFGS: 99 15:13:22 -48.462970 2.872890 BFGS: 100 15:13:22 -49.841576 3.291055 BFGS: 101 15:13:22 -48.734397 3.705726 BFGS: 102 15:13:22 -50.598140 2.577593 BFGS: 103 15:13:22 -48.271681 2.851319 BFGS: 104 15:13:22 -49.803594 3.262199 BFGS: 105 15:13:22 -48.779823 3.705306 BFGS: 106 15:13:22 -50.634871 2.358584 BFGS: 107 15:13:22 -48.411121 2.862649 BFGS: 108 15:13:22 -49.926850 3.338325 BFGS: 109 15:13:22 -48.642772 3.692341 BFGS: 110 15:13:22 -50.519185 2.932927 BFGS: 111 15:13:22 -48.372212 2.856257 BFGS: 112 15:13:22 -49.808615 3.257211 BFGS: 113 15:13:22 -48.784976 3.699284 BFGS: 114 15:13:22 -50.637985 2.353615 BFGS: 115 15:13:22 -48.420929 2.858694 BFGS: 116 15:13:22 -49.933928 3.334339 BFGS: 117 15:13:22 -48.645491 3.686373 BFGS: 118 15:13:22 -50.520280 2.934381 BFGS: 119 15:13:22 -48.390595 2.853111 BFGS: 120 15:13:22 -49.820350 3.256398 BFGS: 121 15:13:22 -48.782439 3.693009 BFGS: 122 15:13:22 -50.635421 2.387099 BFGS: 123 15:13:22 -48.317432 2.843496 BFGS: 124 15:13:22 -49.869383 3.283985 BFGS: 125 15:13:22 -48.728037 3.686346 BFGS: 126 15:13:22 -50.593225 2.636952 BFGS: 127 15:13:22 -48.362479 2.845297 BFGS: 128 15:13:22 -49.846888 3.265012 BFGS: 129 15:13:22 -48.759528 3.685591 BFGS: 130 15:13:22 -50.618511 2.506448 BFGS: 131 15:13:22 -48.350962 2.841630 BFGS: 132 15:13:22 -49.864308 3.271942 BFGS: 133 15:13:22 -48.743985 3.681655 BFGS: 134 15:13:23 -50.606070 2.582003 BFGS: 135 15:13:23 -48.376061 2.841454 BFGS: 136 15:13:23 -49.864891 3.267878 BFGS: 137 15:13:23 -48.749020 3.679123 BFGS: 138 15:13:23 -50.609746 2.568447 BFGS: 139 15:13:23 -48.380711 2.839270 BFGS: 140 15:13:23 -49.870266 3.266865 BFGS: 141 15:13:23 -48.748382 3.676185 BFGS: 142 15:13:23 -50.608870 2.579220 BFGS: 143 15:13:23 -48.390223 2.837513 BFGS: 144 15:13:23 -49.874074 3.264774 BFGS: 145 15:13:23 -48.749692 3.673351 BFGS: 146 15:13:23 -50.609532 2.581698 BFGS: 147 15:13:23 -48.397817 2.835527 BFGS: 148 15:13:23 -49.878266 3.262871 BFGS: 149 15:13:23 -48.750574 3.670456 BFGS: 150 15:13:23 -50.609846 2.585933 BFGS: 151 15:13:23 -48.405873 2.833542 BFGS: 152 15:13:23 -49.882419 3.260877 BFGS: 153 15:13:23 -48.751544 3.667532 BFGS: 154 15:13:23 -50.610224 2.589754 BFGS: 155 15:13:23 -48.413924 2.831511 BFGS: 156 15:13:23 -49.886646 3.258865 BFGS: 157 15:13:23 -48.752463 3.664569 BFGS: 158 15:13:23 -50.610553 2.593738 BFGS: 159 15:13:23 -48.422115 2.829447 BFGS: 160 15:13:23 -49.890930 3.256823 BFGS: 161 15:13:23 -48.753353 3.661566 BFGS: 162 15:13:23 -50.610852 2.597793 BFGS: 163 15:13:23 -48.430431 2.827347 BFGS: 164 15:13:23 -49.895279 3.254752 BFGS: 165 15:13:23 -48.754205 3.658521 BFGS: 166 15:13:23 -50.611114 2.601948 BFGS: 167 15:13:23 -48.438881 2.825212 BFGS: 168 15:13:23 -49.899695 3.252653 BFGS: 169 15:13:23 -48.755020 3.655435 BFGS: 170 15:13:23 -50.611336 2.606202 BFGS: 171 15:13:23 -48.447469 2.823040 BFGS: 172 15:13:23 -49.904180 3.250524 BFGS: 173 15:13:23 -48.755794 3.652305 BFGS: 174 15:13:23 -50.611518 2.610563 BFGS: 175 15:13:23 -48.456202 2.820830 BFGS: 176 15:13:23 -49.908738 3.248365 BFGS: 177 15:13:23 -48.756525 3.649131 BFGS: 178 15:13:23 -50.611657 2.615033 BFGS: 179 15:13:23 -48.465082 2.818581 BFGS: 180 15:13:23 -49.913371 3.246176 BFGS: 181 15:13:23 -48.757211 3.645912 BFGS: 182 15:13:23 -50.611751 2.619617 BFGS: 183 15:13:23 -48.474115 2.816292 BFGS: 184 15:13:23 -49.918081 3.243955 BFGS: 185 15:13:23 -48.757850 3.642646 BFGS: 186 15:13:23 -50.611797 2.624318 BFGS: 187 15:13:23 -48.483307 2.813962 BFGS: 188 15:13:23 -49.922873 3.241703 BFGS: 189 15:13:23 -48.758439 3.639333 BFGS: 190 15:13:23 -50.611794 2.629142 BFGS: 191 15:13:23 -48.492662 2.811590 BFGS: 192 15:13:23 -49.927749 3.239417 BFGS: 193 15:13:23 -48.758975 3.635971 BFGS: 194 15:13:23 -50.611738 2.634093 BFGS: 195 15:13:23 -48.502185 2.809175 BFGS: 196 15:13:23 -49.932713 3.237098 BFGS: 197 15:13:23 -48.759454 3.632559 BFGS: 198 15:13:23 -50.611626 2.639175 BFGS: 199 15:13:23 -48.511883 2.806715 BFGS: 200 15:13:23 -49.937768 3.234744 BFGS: 201 15:13:23 -48.759875 3.629095 BFGS: 202 15:13:23 -50.611457 2.644394 BFGS: 203 15:13:23 -48.521762 2.804208 BFGS: 204 15:13:23 -49.942920 3.232355 BFGS: 205 15:13:23 -48.760233 3.625579 BFGS: 206 15:13:23 -50.611226 2.649754 BFGS: 207 15:13:23 -48.531828 2.801655 BFGS: 208 15:13:24 -49.948171 3.229930 BFGS: 209 15:13:24 -48.760525 3.622007 BFGS: 210 15:13:24 -50.610930 2.655262 BFGS: 211 15:13:24 -48.542089 2.799052 BFGS: 212 15:13:24 -49.953527 3.227468 BFGS: 213 15:13:24 -48.760746 3.618380 BFGS: 214 15:13:24 -50.610566 2.660923 BFGS: 215 15:13:24 -48.552550 2.796399 BFGS: 216 15:13:24 -49.958992 3.224967 BFGS: 217 15:13:24 -48.760892 3.614695 BFGS: 218 15:13:24 -50.610129 2.666743 BFGS: 219 15:13:24 -48.563220 2.793694 BFGS: 220 15:13:24 -49.964571 3.222427 BFGS: 221 15:13:24 -48.760959 3.610951 BFGS: 222 15:13:24 -50.609615 2.672730 BFGS: 223 15:13:24 -48.574108 2.790936 BFGS: 224 15:13:24 -49.970271 3.219847 BFGS: 225 15:13:24 -48.760942 3.607145 BFGS: 226 15:13:24 -50.609019 2.678889 BFGS: 227 15:13:24 -48.585221 2.788123 BFGS: 228 15:13:24 -49.976097 3.217226 BFGS: 229 15:13:24 -48.760834 3.603275 BFGS: 230 15:13:24 -50.608336 2.685229 BFGS: 231 15:13:24 -48.596569 2.785253 BFGS: 232 15:13:24 -49.982055 3.214562 BFGS: 233 15:13:24 -48.760631 3.599340 BFGS: 234 15:13:24 -50.607561 2.691757 BFGS: 235 15:13:24 -48.608161 2.782325 BFGS: 236 15:13:24 -49.988152 3.211853 BFGS: 237 15:13:24 -48.760325 3.595338 BFGS: 238 15:13:24 -50.606688 2.705814 BFGS: 239 15:13:24 -48.620008 2.779336 BFGS: 240 15:13:24 -49.994397 3.209100 BFGS: 241 15:13:24 -48.759911 3.591266 BFGS: 242 15:13:24 -50.605710 2.720543 BFGS: 243 15:13:24 -48.632120 2.776286 BFGS: 244 15:13:24 -50.000796 3.206299 BFGS: 245 15:13:24 -48.759379 3.587121 BFGS: 246 15:13:24 -50.604620 2.735706 BFGS: 247 15:13:24 -48.644510 2.773171 BFGS: 248 15:13:24 -50.007359 3.203450 BFGS: 249 15:13:24 -48.758722 3.593760 BFGS: 250 15:13:24 -50.603411 2.751322 BFGS: 251 15:13:24 -48.657189 2.769991 BFGS: 252 15:13:24 -50.014096 3.200550 BFGS: 253 15:13:24 -48.757930 3.601086 BFGS: 254 15:13:24 -50.602074 2.767411 BFGS: 255 15:13:24 -48.670172 2.766744 BFGS: 256 15:13:24 -50.021015 3.197598 BFGS: 257 15:13:24 -48.756994 3.608566 BFGS: 258 15:13:24 -50.600599 2.783997 BFGS: 259 15:13:24 -48.683472 2.763427 BFGS: 260 15:13:24 -50.028129 3.194591 BFGS: 261 15:13:24 -48.755903 3.616204 BFGS: 262 15:13:24 -50.598977 2.801102 BFGS: 263 15:13:24 -48.697105 2.760039 BFGS: 264 15:13:24 -50.035449 3.191528 BFGS: 265 15:13:24 -48.754644 3.624007 BFGS: 266 15:13:24 -50.597197 2.818750 BFGS: 267 15:13:24 -48.711086 2.756578 BFGS: 268 15:13:24 -50.042990 3.188404 BFGS: 269 15:13:24 -48.753205 3.631979 BFGS: 270 15:13:24 -50.595246 2.836967 BFGS: 271 15:13:24 -48.725435 2.753041 BFGS: 272 15:13:24 -50.050765 3.185218 BFGS: 273 15:13:24 -48.751569 3.640125 BFGS: 274 15:13:24 -50.593111 2.855781 BFGS: 275 15:13:24 -48.740169 2.749428 BFGS: 276 15:13:24 -50.058789 3.181965 BFGS: 277 15:13:24 -48.749722 3.648452 BFGS: 278 15:13:24 -50.590776 2.875219 BFGS: 279 15:13:24 -48.755309 2.745736 BFGS: 280 15:13:24 -50.067082 3.178641 BFGS: 281 15:13:24 -48.751584 3.657208 BFGS: 282 15:13:25 -50.590410 2.922401 BFGS: 283 15:13:25 -48.768191 2.742274 BFGS: 284 15:13:25 -50.068094 3.171709 BFGS: 285 15:13:25 -48.766674 3.666489 BFGS: 286 15:13:25 -50.598715 2.904912 BFGS: 287 15:13:25 -48.774519 2.737965 BFGS: 288 15:13:25 -50.074513 3.167527 BFGS: 289 15:13:25 -48.780778 3.675630 BFGS: 290 15:13:25 -50.603552 2.899000 BFGS: 291 15:13:25 -48.787411 2.734126 BFGS: 292 15:13:25 -50.083804 3.164661 BFGS: 293 15:13:25 -48.792783 3.684685 BFGS: 294 15:13:25 -50.605994 2.901540 BFGS: 295 15:13:25 -48.803158 2.730410 BFGS: 296 15:13:25 -50.093976 3.161995 BFGS: 297 15:13:25 -48.803341 3.693776 BFGS: 298 15:13:25 -50.607446 2.907704 BFGS: 299 15:13:25 -48.819479 2.726602 BFGS: 300 15:13:25 -50.104134 3.159040 BFGS: 301 15:13:25 -48.813243 3.702998 BFGS: 302 15:13:25 -50.608714 2.914636 BFGS: 303 15:13:25 -48.835553 2.722622 BFGS: 304 15:13:25 -50.114070 3.155681 BFGS: 305 15:13:25 -48.822988 3.712405 BFGS: 306 15:13:25 -50.610099 2.921268 BFGS: 307 15:13:25 -48.851310 2.718463 BFGS: 308 15:13:25 -50.123850 3.151947 BFGS: 309 15:13:25 -48.832815 3.722025 BFGS: 310 15:13:25 -50.611645 2.927436 BFGS: 311 15:13:25 -48.866925 2.714140 BFGS: 312 15:13:25 -50.133593 3.147891 BFGS: 313 15:13:25 -48.842807 3.731870 BFGS: 314 15:13:25 -50.613315 2.933277 BFGS: 315 15:13:25 -48.882576 2.709669 BFGS: 316 15:13:25 -50.143395 3.143547 BFGS: 317 15:13:25 -48.852986 3.741948 BFGS: 318 15:13:25 -50.615063 2.938959 BFGS: 319 15:13:25 -48.898387 2.705062 BFGS: 320 15:13:25 -50.153315 3.138928 BFGS: 321 15:13:25 -48.863353 3.752263 BFGS: 322 15:13:25 -50.616858 2.944591 BFGS: 323 15:13:25 -48.914427 2.700321 BFGS: 324 15:13:25 -50.163384 3.134031 BFGS: 325 15:13:25 -48.873910 3.762816 BFGS: 326 15:13:25 -50.618686 2.950224 BFGS: 327 15:13:25 -48.930730 2.695450 BFGS: 328 15:13:25 -50.173616 3.128842 BFGS: 329 15:13:25 -48.884664 3.773613 BFGS: 330 15:13:25 -50.620547 2.955868 BFGS: 331 15:13:25 -48.947314 2.690445 BFGS: 332 15:13:25 -50.184021 3.123345 BFGS: 333 15:13:25 -48.895623 3.784656 BFGS: 334 15:13:25 -50.622442 2.961510 BFGS: 335 15:13:25 -48.964185 2.685304 BFGS: 336 15:13:25 -50.194600 3.117517 BFGS: 337 15:13:25 -48.906800 3.795948 BFGS: 338 15:13:25 -50.624379 2.967128 BFGS: 339 15:13:26 -48.981348 2.680024 BFGS: 340 15:13:26 -50.205356 3.111336 BFGS: 341 15:13:26 -48.918207 3.807492 BFGS: 342 15:13:26 -50.626366 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0.210132 BFGS: 9806 15:17:18 -51.624175 0.075802 BFGS: 9807 15:17:18 -51.672670 0.081787 BFGS: 9808 15:17:18 -51.676806 0.036966 BFGS: 9809 15:17:18 -51.603298 0.097516 BFGS: 9810 15:17:18 -51.679721 0.027627 BFGS: 9811 15:17:18 -51.681427 0.037686 BFGS: 9812 15:17:18 -51.582312 0.210131 BFGS: 9813 15:17:18 -51.624175 0.075802 BFGS: 9814 15:17:18 -51.672670 0.081787 BFGS: 9815 15:17:18 -51.676806 0.036966 BFGS: 9816 15:17:18 -51.603298 0.097517 BFGS: 9817 15:17:18 -51.679721 0.027627 BFGS: 9818 15:17:18 -51.681427 0.037686 BFGS: 9819 15:17:18 -51.582312 0.210130 BFGS: 9820 15:17:18 -51.624175 0.075802 BFGS: 9821 15:17:18 -51.672670 0.081787 BFGS: 9822 15:17:18 -51.676806 0.036966 BFGS: 9823 15:17:18 -51.603298 0.097517 BFGS: 9824 15:17:18 -51.679721 0.027627 BFGS: 9825 15:17:18 -51.681427 0.037686 BFGS: 9826 15:17:18 -51.582312 0.210129 BFGS: 9827 15:17:18 -51.624175 0.075802 BFGS: 9828 15:17:18 -51.672670 0.081787 BFGS: 9829 15:17:18 -51.676806 0.036966 BFGS: 9830 15:17:18 -51.603298 0.097518 BFGS: 9831 15:17:18 -51.679721 0.027627 BFGS: 9832 15:17:19 -51.681427 0.037686 BFGS: 9833 15:17:19 -51.582312 0.210128 BFGS: 9834 15:17:19 -51.624175 0.075802 BFGS: 9835 15:17:19 -51.672670 0.081787 BFGS: 9836 15:17:19 -51.676806 0.036966 BFGS: 9837 15:17:19 -51.603298 0.097519 BFGS: 9838 15:17:19 -51.679721 0.027627 BFGS: 9839 15:17:19 -51.681427 0.037686 BFGS: 9840 15:17:19 -51.582312 0.210127 BFGS: 9841 15:17:19 -51.624175 0.075802 BFGS: 9842 15:17:19 -51.672670 0.081787 BFGS: 9843 15:17:19 -51.676806 0.036966 BFGS: 9844 15:17:19 -51.603298 0.097519 BFGS: 9845 15:17:19 -51.679721 0.027627 BFGS: 9846 15:17:19 -51.681427 0.037686 BFGS: 9847 15:17:19 -51.582312 0.210126 BFGS: 9848 15:17:19 -51.624175 0.075802 BFGS: 9849 15:17:19 -51.672670 0.081787 BFGS: 9850 15:17:19 -51.676806 0.036966 BFGS: 9851 15:17:19 -51.603298 0.097520 BFGS: 9852 15:17:19 -51.679721 0.027627 BFGS: 9853 15:17:19 -51.681427 0.037686 BFGS: 9854 15:17:19 -51.582312 0.210125 BFGS: 9855 15:17:19 -51.624175 0.075802 BFGS: 9856 15:17:19 -51.672670 0.081787 BFGS: 9857 15:17:19 -51.676806 0.036966 BFGS: 9858 15:17:19 -51.603297 0.097521 BFGS: 9859 15:17:19 -51.679721 0.027627 BFGS: 9860 15:17:19 -51.681427 0.037686 BFGS: 9861 15:17:19 -51.582312 0.210124 BFGS: 9862 15:17:19 -51.624175 0.075802 BFGS: 9863 15:17:19 -51.672670 0.081787 BFGS: 9864 15:17:19 -51.676806 0.036966 BFGS: 9865 15:17:19 -51.603297 0.097521 BFGS: 9866 15:17:19 -51.679721 0.027627 BFGS: 9867 15:17:19 -51.681427 0.037686 BFGS: 9868 15:17:19 -51.582312 0.210123 BFGS: 9869 15:17:19 -51.624175 0.075802 BFGS: 9870 15:17:19 -51.672670 0.081787 BFGS: 9871 15:17:19 -51.676806 0.036966 BFGS: 9872 15:17:19 -51.603297 0.097522 BFGS: 9873 15:17:19 -51.679721 0.027627 BFGS: 9874 15:17:19 -51.681427 0.037686 BFGS: 9875 15:17:19 -51.582312 0.210122 BFGS: 9876 15:17:19 -51.624175 0.075802 BFGS: 9877 15:17:19 -51.672670 0.081786 BFGS: 9878 15:17:20 -51.676806 0.036966 BFGS: 9879 15:17:20 -51.603297 0.097522 BFGS: 9880 15:17:20 -51.679721 0.027627 BFGS: 9881 15:17:20 -51.681427 0.037686 BFGS: 9882 15:17:20 -51.582312 0.210121 BFGS: 9883 15:17:20 -51.624175 0.075802 BFGS: 9884 15:17:20 -51.672670 0.081786 BFGS: 9885 15:17:20 -51.676806 0.036966 BFGS: 9886 15:17:20 -51.603297 0.097523 BFGS: 9887 15:17:20 -51.679721 0.027627 BFGS: 9888 15:17:20 -51.681427 0.037686 BFGS: 9889 15:17:20 -51.582312 0.210120 BFGS: 9890 15:17:20 -51.624175 0.075802 BFGS: 9891 15:17:20 -51.672670 0.081786 BFGS: 9892 15:17:20 -51.676806 0.036966 BFGS: 9893 15:17:20 -51.603297 0.097524 BFGS: 9894 15:17:20 -51.679721 0.027627 BFGS: 9895 15:17:20 -51.681427 0.037686 BFGS: 9896 15:17:20 -51.582312 0.210119 BFGS: 9897 15:17:20 -51.624175 0.075802 BFGS: 9898 15:17:20 -51.672670 0.081786 BFGS: 9899 15:17:20 -51.676806 0.036966 BFGS: 9900 15:17:20 -51.603297 0.097524 BFGS: 9901 15:17:20 -51.679721 0.027627 BFGS: 9902 15:17:20 -51.681427 0.037686 BFGS: 9903 15:17:20 -51.582312 0.210118 BFGS: 9904 15:17:20 -51.624175 0.075802 BFGS: 9905 15:17:20 -51.672670 0.081786 BFGS: 9906 15:17:20 -51.676806 0.036966 BFGS: 9907 15:17:20 -51.603296 0.097525 BFGS: 9908 15:17:20 -51.679721 0.027627 BFGS: 9909 15:17:20 -51.681427 0.037686 BFGS: 9910 15:17:20 -51.582312 0.210117 BFGS: 9911 15:17:20 -51.624175 0.075802 BFGS: 9912 15:17:20 -51.672670 0.081786 BFGS: 9913 15:17:20 -51.676806 0.036966 BFGS: 9914 15:17:20 -51.603296 0.097526 BFGS: 9915 15:17:20 -51.679721 0.027627 BFGS: 9916 15:17:20 -51.681427 0.037686 BFGS: 9917 15:17:20 -51.582312 0.210116 BFGS: 9918 15:17:20 -51.624175 0.075802 BFGS: 9919 15:17:20 -51.672670 0.081786 BFGS: 9920 15:17:20 -51.676806 0.036966 BFGS: 9921 15:17:20 -51.603296 0.097526 BFGS: 9922 15:17:20 -51.679721 0.027627 BFGS: 9923 15:17:20 -51.681427 0.037686 BFGS: 9924 15:17:20 -51.582312 0.210115 BFGS: 9925 15:17:20 -51.624175 0.075802 BFGS: 9926 15:17:21 -51.672670 0.081786 BFGS: 9927 15:17:21 -51.676806 0.036966 BFGS: 9928 15:17:21 -51.603296 0.097527 BFGS: 9929 15:17:21 -51.679721 0.027627 BFGS: 9930 15:17:21 -51.681427 0.037686 BFGS: 9931 15:17:21 -51.582312 0.210115 BFGS: 9932 15:17:21 -51.624175 0.075802 BFGS: 9933 15:17:21 -51.672670 0.081786 BFGS: 9934 15:17:21 -51.676806 0.036966 BFGS: 9935 15:17:21 -51.603296 0.097528 BFGS: 9936 15:17:21 -51.679721 0.027627 BFGS: 9937 15:17:21 -51.681427 0.037686 BFGS: 9938 15:17:21 -51.582312 0.210114 BFGS: 9939 15:17:21 -51.624175 0.075802 BFGS: 9940 15:17:21 -51.672670 0.081786 BFGS: 9941 15:17:21 -51.676806 0.036966 BFGS: 9942 15:17:21 -51.603296 0.097528 BFGS: 9943 15:17:21 -51.679721 0.027627 BFGS: 9944 15:17:21 -51.681427 0.037686 BFGS: 9945 15:17:21 -51.582312 0.210113 BFGS: 9946 15:17:21 -51.624175 0.075802 BFGS: 9947 15:17:21 -51.672670 0.081786 BFGS: 9948 15:17:21 -51.676806 0.036966 BFGS: 9949 15:17:21 -51.603296 0.097529 BFGS: 9950 15:17:21 -51.679721 0.027627 BFGS: 9951 15:17:21 -51.681427 0.037686 BFGS: 9952 15:17:21 -51.582312 0.210112 BFGS: 9953 15:17:21 -51.624175 0.075802 BFGS: 9954 15:17:21 -51.672670 0.081786 BFGS: 9955 15:17:21 -51.676806 0.036966 BFGS: 9956 15:17:21 -51.603296 0.097530 BFGS: 9957 15:17:21 -51.679721 0.027627 BFGS: 9958 15:17:21 -51.681427 0.037686 BFGS: 9959 15:17:21 -51.582312 0.210111 BFGS: 9960 15:17:21 -51.624175 0.075803 BFGS: 9961 15:17:21 -51.672670 0.081786 BFGS: 9962 15:17:21 -51.676806 0.036966 BFGS: 9963 15:17:21 -51.603295 0.097530 BFGS: 9964 15:17:21 -51.679721 0.027627 BFGS: 9965 15:17:21 -51.681427 0.037686 BFGS: 9966 15:17:21 -51.582312 0.210110 BFGS: 9967 15:17:21 -51.624175 0.075803 BFGS: 9968 15:17:21 -51.672670 0.081786 BFGS: 9969 15:17:21 -51.676806 0.036966 BFGS: 9970 15:17:21 -51.603295 0.097531 BFGS: 9971 15:17:21 -51.679721 0.027627 BFGS: 9972 15:17:21 -51.681427 0.037686 BFGS: 9973 15:17:22 -51.582312 0.210109 BFGS: 9974 15:17:22 -51.624175 0.075803 BFGS: 9975 15:17:22 -51.672670 0.081786 BFGS: 9976 15:17:22 -51.676806 0.036966 BFGS: 9977 15:17:22 -51.603295 0.097531 BFGS: 9978 15:17:22 -51.679721 0.027627 BFGS: 9979 15:17:22 -51.681427 0.037687 BFGS: 9980 15:17:22 -51.582312 0.210108 BFGS: 9981 15:17:22 -51.624175 0.075803 BFGS: 9982 15:17:22 -51.672670 0.081785 BFGS: 9983 15:17:22 -51.676806 0.036966 BFGS: 9984 15:17:22 -51.603295 0.097532 BFGS: 9985 15:17:22 -51.679721 0.027627 BFGS: 9986 15:17:22 -51.681427 0.037687 BFGS: 9987 15:17:22 -51.582312 0.210107 BFGS: 9988 15:17:22 -51.624175 0.075803 BFGS: 9989 15:17:22 -51.672670 0.081785 BFGS: 9990 15:17:22 -51.676806 0.036966 BFGS: 9991 15:17:22 -51.603295 0.097533 BFGS: 9992 15:17:22 -51.679721 0.027627 BFGS: 9993 15:17:22 -51.681427 0.037687 BFGS: 9994 15:17:22 -51.582312 0.210106 BFGS: 9995 15:17:22 -51.624175 0.075803 BFGS: 9996 15:17:22 -51.672670 0.081785 BFGS: 9997 15:17:22 -51.676806 0.036966 BFGS: 9998 15:17:22 -51.603295 0.097533 BFGS: 9999 15:17:22 -51.679721 0.027627 BFGS: 10000 15:17:22 -51.681427 0.037687 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.016420687193262073 eV/Angstrom Maximum stress component: 0.0017329742453818012 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.87182571 0.4820594 0.22884025] [0.5179406 0.38976631 0.22884025] [0.61023369 0.12817429 0.22884025] [0.53849237 0.81539273 0.56217358] [0.18460727 0.72309964 0.56217358] [0.27690036 0.46150763 0.56217358] [0.20515904 0.14872606 0.89550692] [0.85127394 0.05643297 0.89550692] [0.94356703 0.79484096 0.89550692] [0.12817429 0.5179406 0.77115975] [0.4820594 0.61023369 0.77115975] [0.38976631 0.87182571 0.77115975] [0.79484096 0.85127394 0.10449308] [0.14872606 0.94356703 0.10449308] [0.05643297 0.20515904 0.10449308] [0.46150763 0.18460727 0.43782642] [0.81539273 0.27690036 0.43782642] [0.72309964 0.53849237 0.43782642]] cellpar = Cell([[11.236655714729562, 3.0377490760101825e-12, -2.924499607942654e-16], [-5.6183278573673805, 9.731229302533867, -6.83000055284391e-16], [-1.495088879298809e-16, 3.1736819514676994e-15, 3.642674270942103]]) forces = [[ 0.0115485 -0.00935359 0.01642069] [ 0.00232619 0.01467809 0.01642069] [-0.01387469 -0.00532451 0.01642069] [ 0.0115485 -0.00935359 0.01642069] [ 0.00232619 0.01467809 0.01642069] [-0.01387469 -0.00532451 0.01642069] [ 0.0115485 -0.00935359 0.01642069] [ 0.00232619 0.01467809 0.01642069] [-0.01387469 -0.00532451 0.01642069] [-0.0115485 0.00935359 -0.01642069] [-0.00232619 -0.01467809 -0.01642069] [ 0.01387469 0.00532451 -0.01642069] [-0.0115485 0.00935359 -0.01642069] [-0.00232619 -0.01467809 -0.01642069] [ 0.01387469 0.00532451 -0.01642069] [-0.0115485 0.00935359 -0.01642069] [-0.00232619 -0.01467809 -0.01642069] [ 0.01387469 0.00532451 -0.01642069]] stress = [ 1.73297425e-03 1.73297425e-03 9.92022607e-04 -1.36084324e-18 1.19282517e-19 -5.81929529e-18] energy per atom = -2.7839491184855136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0