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 16:05:31 -45.281945 2.8647 BFGS: 1 16:05:31 -47.624714 3.0851 BFGS: 2 16:05:31 -49.428736 4.2984 BFGS: 3 16:05:31 -49.095032 3.4883 BFGS: 4 16:05:31 -50.008898 2.7824 BFGS: 5 16:05:31 -47.922573 4.1679 BFGS: 6 16:05:31 -49.601530 4.2055 BFGS: 7 16:05:31 -48.194062 3.0721 BFGS: 8 16:05:31 -49.669158 3.6396 BFGS: 9 16:05:31 -48.163125 4.1253 BFGS: 10 16:05:31 -50.029724 3.8514 BFGS: 11 16:05:31 -48.111416 2.9966 BFGS: 12 16:05:31 -49.505668 3.3593 BFGS: 13 16:05:31 -48.497533 4.0803 BFGS: 14 16:05:31 -50.452417 2.5435 BFGS: 15 16:05:31 -48.382822 2.9926 BFGS: 16 16:05:31 -49.803065 3.4826 BFGS: 17 16:05:31 -48.257070 3.9929 BFGS: 18 16:05:31 -50.292751 3.4959 BFGS: 19 16:05:31 -48.258404 2.9329 BFGS: 20 16:05:31 -49.616331 3.2956 BFGS: 21 16:05:31 -48.631826 3.9590 BFGS: 22 16:05:31 -50.593863 2.1449 BFGS: 23 16:05:31 -49.095236 3.0459 BFGS: 24 16:05:31 -50.297753 3.4877 BFGS: 25 16:05:31 -47.952088 3.8626 BFGS: 26 16:05:31 -49.941796 3.8347 BFGS: 27 16:05:31 -48.681470 2.9559 BFGS: 28 16:05:31 -50.010827 3.4997 BFGS: 29 16:05:31 -48.338280 3.8610 BFGS: 30 16:05:31 -50.295176 3.5171 BFGS: 31 16:05:31 -48.431543 2.9182 BFGS: 32 16:05:31 -49.778829 3.3337 BFGS: 33 16:05:31 -48.643133 3.8583 BFGS: 34 16:05:31 -50.572421 2.6280 BFGS: 35 16:05:31 -48.194743 2.8873 BFGS: 36 16:05:31 -49.731893 3.2918 BFGS: 37 16:05:31 -48.718114 3.8417 BFGS: 38 16:05:32 -50.625550 2.2800 BFGS: 39 16:05:32 -48.754773 2.9475 BFGS: 40 16:05:32 -50.120517 3.5174 BFGS: 41 16:05:32 -48.302407 3.7834 BFGS: 42 16:05:32 -50.222251 3.5712 BFGS: 43 16:05:32 -48.534241 2.9146 BFGS: 44 16:05:32 -49.878945 3.3798 BFGS: 45 16:05:32 -48.593603 3.7915 BFGS: 46 16:05:32 -50.504538 2.9753 BFGS: 47 16:05:32 -48.300155 2.8853 BFGS: 48 16:05:32 -49.746815 3.2851 BFGS: 49 16:05:32 -48.757443 3.7899 BFGS: 50 16:05:32 -50.635017 2.2542 BFGS: 51 16:05:32 -48.767536 2.9372 BFGS: 52 16:05:32 -50.139175 3.5029 BFGS: 53 16:05:32 -48.327656 3.7407 BFGS: 54 16:05:32 -50.226267 3.5351 BFGS: 55 16:05:32 -48.554583 2.9063 BFGS: 56 16:05:32 -49.904228 3.3792 BFGS: 57 16:05:32 -48.600725 3.7544 BFGS: 58 16:05:32 -50.494919 3.0041 BFGS: 59 16:05:32 -48.329596 2.8787 BFGS: 60 16:05:32 -49.766288 3.2830 BFGS: 61 16:05:32 -48.765152 3.7581 BFGS: 62 16:05:32 -50.631067 2.3069 BFGS: 63 16:05:32 -48.608662 2.9125 BFGS: 64 16:05:32 -50.044406 3.4530 BFGS: 65 16:05:32 -48.455751 3.7255 BFGS: 66 16:05:32 -50.346760 3.3598 BFGS: 67 16:05:32 -48.469012 2.8935 BFGS: 68 16:05:32 -49.839245 3.3224 BFGS: 69 16:05:32 -48.694785 3.7384 BFGS: 70 16:05:32 -50.572028 2.6808 BFGS: 71 16:05:32 -48.264302 2.8640 BFGS: 72 16:05:32 -49.776511 3.2769 BFGS: 73 16:05:32 -48.769964 3.7378 BFGS: 74 16:05:32 -50.631318 2.3237 BFGS: 75 16:05:32 -48.540664 2.8964 BFGS: 76 16:05:32 -50.004263 3.4187 BFGS: 77 16:05:32 -48.516645 3.7129 BFGS: 78 16:05:32 -50.403285 3.2455 BFGS: 79 16:05:32 -48.432065 2.8819 BFGS: 80 16:05:32 -49.818576 3.2963 BFGS: 81 16:05:32 -48.734471 3.7251 BFGS: 82 16:05:32 -50.601411 2.5315 BFGS: 83 16:05:32 -48.244463 2.8606 BFGS: 84 16:05:32 -49.795533 3.2772 BFGS: 85 16:05:32 -48.761987 3.7226 BFGS: 86 16:05:32 -50.624070 2.3946 BFGS: 87 16:05:32 -48.322447 2.8658 BFGS: 88 16:05:32 -49.868129 3.3209 BFGS: 89 16:05:32 -48.681541 3.7129 BFGS: 90 16:05:32 -50.558841 2.7599 BFGS: 91 16:05:32 -48.295333 2.8608 BFGS: 92 16:05:32 -49.784498 3.2620 BFGS: 93 16:05:32 -48.783351 3.7162 BFGS: 94 16:05:32 -50.639800 2.2994 BFGS: 95 16:05:32 -48.580290 2.8884 BFGS: 96 16:05:32 -50.032726 3.4138 BFGS: 97 16:05:32 -48.510056 3.6917 BFGS: 98 16:05:32 -50.391409 3.2658 BFGS: 99 16:05:32 -48.462970 2.8729 BFGS: 100 16:05:32 -49.841576 3.2911 BFGS: 101 16:05:32 -48.734397 3.7057 BFGS: 102 16:05:32 -50.598140 2.5776 BFGS: 103 16:05:32 -48.271681 2.8513 BFGS: 104 16:05:32 -49.803594 3.2622 BFGS: 105 16:05:32 -48.779823 3.7053 BFGS: 106 16:05:32 -50.634871 2.3586 BFGS: 107 16:05:32 -48.411121 2.8626 BFGS: 108 16:05:32 -49.926850 3.3383 BFGS: 109 16:05:33 -48.642772 3.6923 BFGS: 110 16:05:33 -50.519185 2.9329 BFGS: 111 16:05:33 -48.372212 2.8563 BFGS: 112 16:05:33 -49.808615 3.2572 BFGS: 113 16:05:33 -48.784976 3.6993 BFGS: 114 16:05:33 -50.637985 2.3536 BFGS: 115 16:05:33 -48.420929 2.8587 BFGS: 116 16:05:33 -49.933928 3.3343 BFGS: 117 16:05:33 -48.645491 3.6864 BFGS: 118 16:05:33 -50.520280 2.9344 BFGS: 119 16:05:33 -48.390595 2.8531 BFGS: 120 16:05:33 -49.820350 3.2564 BFGS: 121 16:05:33 -48.782439 3.6930 BFGS: 122 16:05:33 -50.635421 2.3871 BFGS: 123 16:05:33 -48.317432 2.8435 BFGS: 124 16:05:33 -49.869383 3.2840 BFGS: 125 16:05:33 -48.728037 3.6863 BFGS: 126 16:05:33 -50.593225 2.6370 BFGS: 127 16:05:33 -48.362479 2.8453 BFGS: 128 16:05:33 -49.846888 3.2650 BFGS: 129 16:05:33 -48.759528 3.6856 BFGS: 130 16:05:33 -50.618511 2.5064 BFGS: 131 16:05:33 -48.350962 2.8416 BFGS: 132 16:05:33 -49.864308 3.2719 BFGS: 133 16:05:33 -48.743985 3.6817 BFGS: 134 16:05:33 -50.606070 2.5820 BFGS: 135 16:05:33 -48.376061 2.8415 BFGS: 136 16:05:33 -49.864891 3.2679 BFGS: 137 16:05:33 -48.749020 3.6791 BFGS: 138 16:05:33 -50.609746 2.5684 BFGS: 139 16:05:33 -48.380711 2.8393 BFGS: 140 16:05:33 -49.870266 3.2669 BFGS: 141 16:05:33 -48.748382 3.6762 BFGS: 142 16:05:33 -50.608870 2.5792 BFGS: 143 16:05:33 -48.390223 2.8375 BFGS: 144 16:05:33 -49.874074 3.2648 BFGS: 145 16:05:33 -48.749692 3.6734 BFGS: 146 16:05:33 -50.609532 2.5817 BFGS: 147 16:05:33 -48.397817 2.8355 BFGS: 148 16:05:33 -49.878266 3.2629 BFGS: 149 16:05:33 -48.750574 3.6705 BFGS: 150 16:05:33 -50.609846 2.5859 BFGS: 151 16:05:33 -48.405873 2.8335 BFGS: 152 16:05:33 -49.882419 3.2609 BFGS: 153 16:05:33 -48.751544 3.6675 BFGS: 154 16:05:33 -50.610224 2.5898 BFGS: 155 16:05:33 -48.413924 2.8315 BFGS: 156 16:05:33 -49.886646 3.2589 BFGS: 157 16:05:33 -48.752463 3.6646 BFGS: 158 16:05:33 -50.610553 2.5937 BFGS: 159 16:05:33 -48.422115 2.8294 BFGS: 160 16:05:33 -49.890930 3.2568 BFGS: 161 16:05:34 -48.753353 3.6616 BFGS: 162 16:05:34 -50.610852 2.5978 BFGS: 163 16:05:34 -48.430431 2.8273 BFGS: 164 16:05:34 -49.895279 3.2548 BFGS: 165 16:05:34 -48.754205 3.6585 BFGS: 166 16:05:34 -50.611114 2.6019 BFGS: 167 16:05:34 -48.438881 2.8252 BFGS: 168 16:05:34 -49.899695 3.2527 BFGS: 169 16:05:34 -48.755020 3.6554 BFGS: 170 16:05:34 -50.611336 2.6062 BFGS: 171 16:05:34 -48.447469 2.8230 BFGS: 172 16:05:34 -49.904180 3.2505 BFGS: 173 16:05:34 -48.755794 3.6523 BFGS: 174 16:05:34 -50.611518 2.6106 BFGS: 175 16:05:34 -48.456202 2.8208 BFGS: 176 16:05:34 -49.908738 3.2484 BFGS: 177 16:05:34 -48.756525 3.6491 BFGS: 178 16:05:34 -50.611657 2.6150 BFGS: 179 16:05:34 -48.465082 2.8186 BFGS: 180 16:05:34 -49.913371 3.2462 BFGS: 181 16:05:34 -48.757211 3.6459 BFGS: 182 16:05:34 -50.611751 2.6196 BFGS: 183 16:05:34 -48.474115 2.8163 BFGS: 184 16:05:34 -49.918081 3.2440 BFGS: 185 16:05:34 -48.757850 3.6426 BFGS: 186 16:05:34 -50.611797 2.6243 BFGS: 187 16:05:34 -48.483307 2.8140 BFGS: 188 16:05:34 -49.922873 3.2417 BFGS: 189 16:05:34 -48.758439 3.6393 BFGS: 190 16:05:34 -50.611794 2.6291 BFGS: 191 16:05:34 -48.492662 2.8116 BFGS: 192 16:05:34 -49.927749 3.2394 BFGS: 193 16:05:34 -48.758975 3.6360 BFGS: 194 16:05:34 -50.611738 2.6341 BFGS: 195 16:05:34 -48.502185 2.8092 BFGS: 196 16:05:34 -49.932713 3.2371 BFGS: 197 16:05:34 -48.759454 3.6326 BFGS: 198 16:05:34 -50.611626 2.6392 BFGS: 199 16:05:34 -48.511883 2.8067 BFGS: 200 16:05:34 -49.937768 3.2347 BFGS: 201 16:05:34 -48.759875 3.6291 BFGS: 202 16:05:34 -50.611457 2.6444 BFGS: 203 16:05:34 -48.521762 2.8042 BFGS: 204 16:05:34 -49.942920 3.2324 BFGS: 205 16:05:34 -48.760233 3.6256 BFGS: 206 16:05:34 -50.611226 2.6498 BFGS: 207 16:05:34 -48.531828 2.8017 BFGS: 208 16:05:34 -49.948171 3.2299 BFGS: 209 16:05:34 -48.760525 3.6220 BFGS: 210 16:05:34 -50.610930 2.6553 BFGS: 211 16:05:34 -48.542089 2.7991 BFGS: 212 16:05:34 -49.953527 3.2275 BFGS: 213 16:05:34 -48.760746 3.6184 BFGS: 214 16:05:34 -50.610566 2.6609 BFGS: 215 16:05:34 -48.552550 2.7964 BFGS: 216 16:05:34 -49.958992 3.2250 BFGS: 217 16:05:34 -48.760892 3.6147 BFGS: 218 16:05:34 -50.610129 2.6667 BFGS: 219 16:05:34 -48.563220 2.7937 BFGS: 220 16:05:34 -49.964571 3.2224 BFGS: 221 16:05:34 -48.760959 3.6110 BFGS: 222 16:05:34 -50.609615 2.6727 BFGS: 223 16:05:34 -48.574108 2.7909 BFGS: 224 16:05:34 -49.970271 3.2198 BFGS: 225 16:05:34 -48.760942 3.6071 BFGS: 226 16:05:34 -50.609019 2.6789 BFGS: 227 16:05:34 -48.585221 2.7881 BFGS: 228 16:05:34 -49.976097 3.2172 BFGS: 229 16:05:34 -48.760834 3.6033 BFGS: 230 16:05:34 -50.608336 2.6852 BFGS: 231 16:05:35 -48.596569 2.7853 BFGS: 232 16:05:35 -49.982055 3.2146 BFGS: 233 16:05:35 -48.760631 3.5993 BFGS: 234 16:05:35 -50.607561 2.6918 BFGS: 235 16:05:35 -48.608161 2.7823 BFGS: 236 16:05:35 -49.988152 3.2119 BFGS: 237 16:05:35 -48.760325 3.5953 BFGS: 238 16:05:35 -50.606688 2.7058 BFGS: 239 16:05:35 -48.620008 2.7793 BFGS: 240 16:05:35 -49.994397 3.2091 BFGS: 241 16:05:35 -48.759911 3.5913 BFGS: 242 16:05:35 -50.605710 2.7205 BFGS: 243 16:05:35 -48.632120 2.7763 BFGS: 244 16:05:35 -50.000796 3.2063 BFGS: 245 16:05:35 -48.759379 3.5871 BFGS: 246 16:05:35 -50.604620 2.7357 BFGS: 247 16:05:35 -48.644510 2.7732 BFGS: 248 16:05:35 -50.007359 3.2034 BFGS: 249 16:05:35 -48.758722 3.5938 BFGS: 250 16:05:35 -50.603411 2.7513 BFGS: 251 16:05:35 -48.657189 2.7700 BFGS: 252 16:05:35 -50.014096 3.2005 BFGS: 253 16:05:35 -48.757930 3.6011 BFGS: 254 16:05:35 -50.602074 2.7674 BFGS: 255 16:05:35 -48.670172 2.7667 BFGS: 256 16:05:35 -50.021015 3.1976 BFGS: 257 16:05:35 -48.756994 3.6086 BFGS: 258 16:05:35 -50.600599 2.7840 BFGS: 259 16:05:35 -48.683472 2.7634 BFGS: 260 16:05:35 -50.028129 3.1946 BFGS: 261 16:05:35 -48.755903 3.6162 BFGS: 262 16:05:35 -50.598977 2.8011 BFGS: 263 16:05:35 -48.697105 2.7600 BFGS: 264 16:05:35 -50.035449 3.1915 BFGS: 265 16:05:35 -48.754644 3.6240 BFGS: 266 16:05:35 -50.597197 2.8187 BFGS: 267 16:05:35 -48.711086 2.7566 BFGS: 268 16:05:35 -50.042990 3.1884 BFGS: 269 16:05:35 -48.753205 3.6320 BFGS: 270 16:05:35 -50.595246 2.8370 BFGS: 271 16:05:35 -48.725435 2.7530 BFGS: 272 16:05:35 -50.050765 3.1852 BFGS: 273 16:05:35 -48.751569 3.6401 BFGS: 274 16:05:35 -50.593111 2.8558 BFGS: 275 16:05:35 -48.740169 2.7494 BFGS: 276 16:05:35 -50.058789 3.1820 BFGS: 277 16:05:35 -48.749722 3.6485 BFGS: 278 16:05:35 -50.590776 2.8752 BFGS: 279 16:05:35 -48.755309 2.7457 BFGS: 280 16:05:35 -50.067082 3.1786 BFGS: 281 16:05:35 -48.751584 3.6572 BFGS: 282 16:05:35 -50.590410 2.9224 BFGS: 283 16:05:35 -48.768191 2.7423 BFGS: 284 16:05:35 -50.068094 3.1717 BFGS: 285 16:05:35 -48.766674 3.6665 BFGS: 286 16:05:35 -50.598715 2.9049 BFGS: 287 16:05:35 -48.774519 2.7380 BFGS: 288 16:05:35 -50.074513 3.1675 BFGS: 289 16:05:35 -48.780778 3.6756 BFGS: 290 16:05:35 -50.603552 2.8990 BFGS: 291 16:05:35 -48.787411 2.7341 BFGS: 292 16:05:35 -50.083804 3.1647 BFGS: 293 16:05:35 -48.792783 3.6847 BFGS: 294 16:05:35 -50.605994 2.9015 BFGS: 295 16:05:35 -48.803158 2.7304 BFGS: 296 16:05:35 -50.093976 3.1620 BFGS: 297 16:05:35 -48.803341 3.6938 BFGS: 298 16:05:35 -50.607446 2.9077 BFGS: 299 16:05:35 -48.819479 2.7266 BFGS: 300 16:05:35 -50.104134 3.1590 BFGS: 301 16:05:35 -48.813243 3.7030 BFGS: 302 16:05:35 -50.608714 2.9146 BFGS: 303 16:05:36 -48.835553 2.7226 BFGS: 304 16:05:36 -50.114070 3.1557 BFGS: 305 16:05:36 -48.822988 3.7124 BFGS: 306 16:05:36 -50.610099 2.9213 BFGS: 307 16:05:36 -48.851310 2.7185 BFGS: 308 16:05:36 -50.123850 3.1519 BFGS: 309 16:05:36 -48.832815 3.7220 BFGS: 310 16:05:36 -50.611645 2.9274 BFGS: 311 16:05:36 -48.866925 2.7141 BFGS: 312 16:05:36 -50.133593 3.1479 BFGS: 313 16:05:36 -48.842807 3.7319 BFGS: 314 16:05:36 -50.613315 2.9333 BFGS: 315 16:05:36 -48.882576 2.7097 BFGS: 316 16:05:36 -50.143395 3.1435 BFGS: 317 16:05:36 -48.852986 3.7419 BFGS: 318 16:05:36 -50.615063 2.9390 BFGS: 319 16:05:36 -48.898387 2.7051 BFGS: 320 16:05:36 -50.153315 3.1389 BFGS: 321 16:05:36 -48.863353 3.7523 BFGS: 322 16:05:36 -50.616858 2.9446 BFGS: 323 16:05:36 -48.914427 2.7003 BFGS: 324 16:05:36 -50.163384 3.1340 BFGS: 325 16:05:36 -48.873910 3.7628 BFGS: 326 16:05:36 -50.618686 2.9502 BFGS: 327 16:05:36 -48.930730 2.6954 BFGS: 328 16:05:36 -50.173616 3.1288 BFGS: 329 16:05:36 -48.884664 3.7736 BFGS: 330 16:05:36 -50.620547 2.9559 BFGS: 331 16:05:36 -48.947314 2.6904 BFGS: 332 16:05:36 -50.184021 3.1233 BFGS: 333 16:05:36 -48.895623 3.7847 BFGS: 334 16:05:36 -50.622442 2.9615 BFGS: 335 16:05:36 -48.964185 2.6853 BFGS: 336 16:05:36 -50.194600 3.1175 BFGS: 337 16:05:36 -48.906800 3.7959 BFGS: 338 16:05:36 -50.624379 2.9671 BFGS: 339 16:05:36 -48.981348 2.6800 BFGS: 340 16:05:36 -50.205356 3.1113 BFGS: 341 16:05:36 -48.918207 3.8075 BFGS: 342 16:05:36 -50.626366 2.9727 BFGS: 343 16:05:36 -48.998805 2.6746 BFGS: 344 16:05:36 -50.216292 3.1197 BFGS: 345 16:05:36 -48.929856 3.8193 BFGS: 346 16:05:36 -50.628412 2.9782 BFGS: 347 16:05:36 -49.016556 2.6690 BFGS: 348 16:05:36 -50.227407 3.1283 BFGS: 349 16:05:36 -48.941764 3.8313 BFGS: 350 16:05:36 -50.630525 2.9835 BFGS: 351 16:05:36 -49.034604 2.6633 BFGS: 352 16:05:36 -50.238702 3.1368 BFGS: 353 16:05:36 -48.953944 3.8437 BFGS: 354 16:05:36 -50.632716 2.9887 BFGS: 355 16:05:36 -49.052948 2.6574 BFGS: 356 16:05:36 -50.250178 3.1453 BFGS: 357 16:05:36 -48.966414 3.8563 BFGS: 358 16:05:36 -50.634994 2.9937 BFGS: 359 16:05:36 -49.071589 2.6514 BFGS: 360 16:05:36 -50.261834 3.1536 BFGS: 361 16:05:36 -48.979190 3.8691 BFGS: 362 16:05:36 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-51.672670 0.0818 BFGS: 9647 16:08:54 -51.676806 0.0370 BFGS: 9648 16:08:54 -51.603203 0.0978 BFGS: 9649 16:08:54 -51.679723 0.0277 BFGS: 9650 16:08:54 -51.681430 0.0378 BFGS: 9651 16:08:54 -51.582317 0.2102 BFGS: 9652 16:08:54 -51.624168 0.0758 BFGS: 9653 16:08:54 -51.672670 0.0818 BFGS: 9654 16:08:54 -51.676806 0.0370 BFGS: 9655 16:08:54 -51.603203 0.0978 BFGS: 9656 16:08:54 -51.679723 0.0277 BFGS: 9657 16:08:54 -51.681430 0.0378 BFGS: 9658 16:08:54 -51.582317 0.2102 BFGS: 9659 16:08:54 -51.624168 0.0758 BFGS: 9660 16:08:54 -51.672670 0.0818 BFGS: 9661 16:08:54 -51.676806 0.0370 BFGS: 9662 16:08:55 -51.603203 0.0978 BFGS: 9663 16:08:55 -51.679723 0.0277 BFGS: 9664 16:08:55 -51.681430 0.0378 BFGS: 9665 16:08:55 -51.582317 0.2102 BFGS: 9666 16:08:55 -51.624168 0.0758 BFGS: 9667 16:08:55 -51.672670 0.0818 BFGS: 9668 16:08:55 -51.676806 0.0370 BFGS: 9669 16:08:55 -51.603203 0.0978 BFGS: 9670 16:08:55 -51.679723 0.0277 BFGS: 9671 16:08:55 -51.681430 0.0378 BFGS: 9672 16:08:55 -51.582317 0.2102 BFGS: 9673 16:08:55 -51.624168 0.0758 BFGS: 9674 16:08:55 -51.672670 0.0818 BFGS: 9675 16:08:55 -51.676806 0.0370 BFGS: 9676 16:08:55 -51.603203 0.0978 BFGS: 9677 16:08:55 -51.679723 0.0277 BFGS: 9678 16:08:55 -51.681430 0.0378 BFGS: 9679 16:08:55 -51.582317 0.2102 BFGS: 9680 16:08:55 -51.624168 0.0758 BFGS: 9681 16:08:55 -51.672670 0.0818 BFGS: 9682 16:08:55 -51.676806 0.0370 BFGS: 9683 16:08:55 -51.603204 0.0978 BFGS: 9684 16:08:55 -51.679723 0.0277 BFGS: 9685 16:08:55 -51.681430 0.0378 BFGS: 9686 16:08:55 -51.582317 0.2102 BFGS: 9687 16:08:55 -51.624168 0.0758 BFGS: 9688 16:08:55 -51.672670 0.0818 BFGS: 9689 16:08:55 -51.676806 0.0370 BFGS: 9690 16:08:55 -51.603204 0.0978 BFGS: 9691 16:08:55 -51.679723 0.0277 BFGS: 9692 16:08:55 -51.681430 0.0378 BFGS: 9693 16:08:55 -51.582317 0.2102 BFGS: 9694 16:08:55 -51.624168 0.0758 BFGS: 9695 16:08:55 -51.672670 0.0818 BFGS: 9696 16:08:55 -51.676806 0.0370 BFGS: 9697 16:08:55 -51.603204 0.0978 BFGS: 9698 16:08:55 -51.679723 0.0277 BFGS: 9699 16:08:55 -51.681430 0.0378 BFGS: 9700 16:08:55 -51.582317 0.2102 BFGS: 9701 16:08:55 -51.624168 0.0758 BFGS: 9702 16:08:55 -51.672670 0.0818 BFGS: 9703 16:08:55 -51.676806 0.0370 BFGS: 9704 16:08:55 -51.603204 0.0978 BFGS: 9705 16:08:55 -51.679723 0.0277 BFGS: 9706 16:08:55 -51.681430 0.0378 BFGS: 9707 16:08:55 -51.582317 0.2102 BFGS: 9708 16:08:55 -51.624168 0.0758 BFGS: 9709 16:08:55 -51.672670 0.0818 BFGS: 9710 16:08:56 -51.676806 0.0370 BFGS: 9711 16:08:56 -51.603204 0.0978 BFGS: 9712 16:08:56 -51.679723 0.0277 BFGS: 9713 16:08:56 -51.681430 0.0378 BFGS: 9714 16:08:56 -51.582317 0.2102 BFGS: 9715 16:08:56 -51.624168 0.0758 BFGS: 9716 16:08:56 -51.672670 0.0818 BFGS: 9717 16:08:56 -51.676806 0.0370 BFGS: 9718 16:08:56 -51.603204 0.0978 BFGS: 9719 16:08:56 -51.679723 0.0277 BFGS: 9720 16:08:56 -51.681430 0.0378 BFGS: 9721 16:08:56 -51.582317 0.2102 BFGS: 9722 16:08:56 -51.624168 0.0758 BFGS: 9723 16:08:56 -51.672670 0.0818 BFGS: 9724 16:08:56 -51.676806 0.0370 BFGS: 9725 16:08:56 -51.603204 0.0978 BFGS: 9726 16:08:56 -51.679723 0.0277 BFGS: 9727 16:08:56 -51.681430 0.0378 BFGS: 9728 16:08:56 -51.582317 0.2102 BFGS: 9729 16:08:56 -51.624168 0.0758 BFGS: 9730 16:08:56 -51.672670 0.0818 BFGS: 9731 16:08:56 -51.676806 0.0370 BFGS: 9732 16:08:56 -51.603204 0.0978 BFGS: 9733 16:08:56 -51.679723 0.0277 BFGS: 9734 16:08:56 -51.681430 0.0378 BFGS: 9735 16:08:56 -51.582317 0.2102 BFGS: 9736 16:08:56 -51.624168 0.0758 BFGS: 9737 16:08:56 -51.672670 0.0818 BFGS: 9738 16:08:56 -51.676806 0.0370 BFGS: 9739 16:08:56 -51.603204 0.0978 BFGS: 9740 16:08:56 -51.679723 0.0277 BFGS: 9741 16:08:56 -51.681430 0.0378 BFGS: 9742 16:08:56 -51.582317 0.2102 BFGS: 9743 16:08:56 -51.624168 0.0758 BFGS: 9744 16:08:56 -51.672670 0.0818 BFGS: 9745 16:08:56 -51.676806 0.0370 BFGS: 9746 16:08:56 -51.603204 0.0978 BFGS: 9747 16:08:56 -51.679723 0.0277 BFGS: 9748 16:08:56 -51.681430 0.0378 BFGS: 9749 16:08:56 -51.582317 0.2102 BFGS: 9750 16:08:56 -51.624168 0.0758 BFGS: 9751 16:08:56 -51.672670 0.0818 BFGS: 9752 16:08:56 -51.676806 0.0370 BFGS: 9753 16:08:56 -51.603204 0.0978 BFGS: 9754 16:08:56 -51.679723 0.0277 BFGS: 9755 16:08:56 -51.681430 0.0378 BFGS: 9756 16:08:56 -51.582317 0.2102 BFGS: 9757 16:08:56 -51.624168 0.0758 BFGS: 9758 16:08:57 -51.672670 0.0818 BFGS: 9759 16:08:57 -51.676806 0.0370 BFGS: 9760 16:08:57 -51.603204 0.0978 BFGS: 9761 16:08:57 -51.679723 0.0277 BFGS: 9762 16:08:57 -51.681430 0.0378 BFGS: 9763 16:08:57 -51.582317 0.2102 BFGS: 9764 16:08:57 -51.624168 0.0758 BFGS: 9765 16:08:57 -51.672670 0.0818 BFGS: 9766 16:08:57 -51.676806 0.0370 BFGS: 9767 16:08:57 -51.603204 0.0979 BFGS: 9768 16:08:57 -51.679723 0.0277 BFGS: 9769 16:08:57 -51.681430 0.0378 BFGS: 9770 16:08:57 -51.582317 0.2102 BFGS: 9771 16:08:57 -51.624168 0.0758 BFGS: 9772 16:08:57 -51.672670 0.0818 BFGS: 9773 16:08:57 -51.676806 0.0370 BFGS: 9774 16:08:57 -51.603204 0.0979 BFGS: 9775 16:08:57 -51.679723 0.0277 BFGS: 9776 16:08:57 -51.681430 0.0378 BFGS: 9777 16:08:57 -51.582317 0.2102 BFGS: 9778 16:08:57 -51.624168 0.0758 BFGS: 9779 16:08:57 -51.672670 0.0818 BFGS: 9780 16:08:57 -51.676806 0.0370 BFGS: 9781 16:08:57 -51.603204 0.0979 BFGS: 9782 16:08:57 -51.679723 0.0277 BFGS: 9783 16:08:57 -51.681430 0.0378 BFGS: 9784 16:08:57 -51.582317 0.2102 BFGS: 9785 16:08:57 -51.624168 0.0758 BFGS: 9786 16:08:57 -51.672670 0.0818 BFGS: 9787 16:08:57 -51.676806 0.0370 BFGS: 9788 16:08:57 -51.603204 0.0979 BFGS: 9789 16:08:57 -51.679723 0.0277 BFGS: 9790 16:08:57 -51.681430 0.0378 BFGS: 9791 16:08:57 -51.582317 0.2102 BFGS: 9792 16:08:57 -51.624168 0.0758 BFGS: 9793 16:08:57 -51.672670 0.0818 BFGS: 9794 16:08:57 -51.676806 0.0370 BFGS: 9795 16:08:57 -51.603204 0.0979 BFGS: 9796 16:08:57 -51.679723 0.0277 BFGS: 9797 16:08:57 -51.681430 0.0378 BFGS: 9798 16:08:57 -51.582317 0.2102 BFGS: 9799 16:08:57 -51.624168 0.0758 BFGS: 9800 16:08:57 -51.672670 0.0818 BFGS: 9801 16:08:57 -51.676806 0.0370 BFGS: 9802 16:08:57 -51.603204 0.0979 BFGS: 9803 16:08:57 -51.679723 0.0277 BFGS: 9804 16:08:57 -51.681430 0.0378 BFGS: 9805 16:08:57 -51.582317 0.2102 BFGS: 9806 16:08:58 -51.624168 0.0758 BFGS: 9807 16:08:58 -51.672670 0.0818 BFGS: 9808 16:08:58 -51.676806 0.0370 BFGS: 9809 16:08:58 -51.603204 0.0979 BFGS: 9810 16:08:58 -51.679723 0.0277 BFGS: 9811 16:08:58 -51.681430 0.0378 BFGS: 9812 16:08:58 -51.582317 0.2102 BFGS: 9813 16:08:58 -51.624168 0.0758 BFGS: 9814 16:08:58 -51.672670 0.0818 BFGS: 9815 16:08:58 -51.676806 0.0370 BFGS: 9816 16:08:58 -51.603204 0.0979 BFGS: 9817 16:08:58 -51.679723 0.0277 BFGS: 9818 16:08:58 -51.681430 0.0378 BFGS: 9819 16:08:58 -51.582317 0.2102 BFGS: 9820 16:08:58 -51.624168 0.0758 BFGS: 9821 16:08:58 -51.672670 0.0818 BFGS: 9822 16:08:58 -51.676806 0.0370 BFGS: 9823 16:08:58 -51.603204 0.0979 BFGS: 9824 16:08:58 -51.679723 0.0277 BFGS: 9825 16:08:58 -51.681430 0.0378 BFGS: 9826 16:08:58 -51.582317 0.2102 BFGS: 9827 16:08:58 -51.624168 0.0758 BFGS: 9828 16:08:58 -51.672670 0.0818 BFGS: 9829 16:08:58 -51.676806 0.0370 BFGS: 9830 16:08:58 -51.603204 0.0979 BFGS: 9831 16:08:58 -51.679723 0.0277 BFGS: 9832 16:08:58 -51.681430 0.0378 BFGS: 9833 16:08:58 -51.582317 0.2102 BFGS: 9834 16:08:58 -51.624168 0.0758 BFGS: 9835 16:08:58 -51.672670 0.0818 BFGS: 9836 16:08:58 -51.676806 0.0370 BFGS: 9837 16:08:58 -51.603204 0.0979 BFGS: 9838 16:08:58 -51.679723 0.0277 BFGS: 9839 16:08:58 -51.681430 0.0378 BFGS: 9840 16:08:58 -51.582317 0.2102 BFGS: 9841 16:08:58 -51.624168 0.0758 BFGS: 9842 16:08:58 -51.672670 0.0818 BFGS: 9843 16:08:58 -51.676806 0.0370 BFGS: 9844 16:08:58 -51.603204 0.0979 BFGS: 9845 16:08:58 -51.679723 0.0277 BFGS: 9846 16:08:58 -51.681430 0.0378 BFGS: 9847 16:08:58 -51.582317 0.2102 BFGS: 9848 16:08:58 -51.624168 0.0758 BFGS: 9849 16:08:58 -51.672669 0.0818 BFGS: 9850 16:08:58 -51.676806 0.0370 BFGS: 9851 16:08:58 -51.603205 0.0979 BFGS: 9852 16:08:58 -51.679723 0.0277 BFGS: 9853 16:08:59 -51.681430 0.0378 BFGS: 9854 16:08:59 -51.582317 0.2102 BFGS: 9855 16:08:59 -51.624168 0.0758 BFGS: 9856 16:08:59 -51.672669 0.0818 BFGS: 9857 16:08:59 -51.676806 0.0370 BFGS: 9858 16:08:59 -51.603205 0.0979 BFGS: 9859 16:08:59 -51.679723 0.0277 BFGS: 9860 16:08:59 -51.681430 0.0378 BFGS: 9861 16:08:59 -51.582317 0.2102 BFGS: 9862 16:08:59 -51.624168 0.0758 BFGS: 9863 16:08:59 -51.672669 0.0818 BFGS: 9864 16:08:59 -51.676806 0.0370 BFGS: 9865 16:08:59 -51.603205 0.0979 BFGS: 9866 16:08:59 -51.679723 0.0277 BFGS: 9867 16:08:59 -51.681430 0.0378 BFGS: 9868 16:08:59 -51.582318 0.2102 BFGS: 9869 16:08:59 -51.624168 0.0758 BFGS: 9870 16:08:59 -51.672669 0.0818 BFGS: 9871 16:08:59 -51.676806 0.0370 BFGS: 9872 16:08:59 -51.603205 0.0979 BFGS: 9873 16:08:59 -51.679723 0.0277 BFGS: 9874 16:08:59 -51.681430 0.0378 BFGS: 9875 16:08:59 -51.582318 0.2102 BFGS: 9876 16:08:59 -51.624168 0.0758 BFGS: 9877 16:08:59 -51.672669 0.0818 BFGS: 9878 16:08:59 -51.676806 0.0370 BFGS: 9879 16:08:59 -51.603205 0.0979 BFGS: 9880 16:08:59 -51.679723 0.0277 BFGS: 9881 16:08:59 -51.681430 0.0378 BFGS: 9882 16:08:59 -51.582318 0.2102 BFGS: 9883 16:08:59 -51.624168 0.0758 BFGS: 9884 16:08:59 -51.672669 0.0818 BFGS: 9885 16:08:59 -51.676806 0.0370 BFGS: 9886 16:08:59 -51.603205 0.0979 BFGS: 9887 16:08:59 -51.679723 0.0277 BFGS: 9888 16:08:59 -51.681430 0.0378 BFGS: 9889 16:08:59 -51.582318 0.2102 BFGS: 9890 16:08:59 -51.624168 0.0758 BFGS: 9891 16:08:59 -51.672669 0.0818 BFGS: 9892 16:08:59 -51.676806 0.0370 BFGS: 9893 16:08:59 -51.603205 0.0979 BFGS: 9894 16:08:59 -51.679723 0.0277 BFGS: 9895 16:08:59 -51.681430 0.0378 BFGS: 9896 16:08:59 -51.582318 0.2102 BFGS: 9897 16:08:59 -51.624168 0.0758 BFGS: 9898 16:08:59 -51.672669 0.0818 BFGS: 9899 16:08:59 -51.676806 0.0370 BFGS: 9900 16:08:59 -51.603205 0.0979 BFGS: 9901 16:09:00 -51.679723 0.0277 BFGS: 9902 16:09:00 -51.681430 0.0378 BFGS: 9903 16:09:00 -51.582318 0.2102 BFGS: 9904 16:09:00 -51.624168 0.0758 BFGS: 9905 16:09:00 -51.672669 0.0818 BFGS: 9906 16:09:00 -51.676806 0.0370 BFGS: 9907 16:09:00 -51.603205 0.0979 BFGS: 9908 16:09:00 -51.679723 0.0277 BFGS: 9909 16:09:00 -51.681430 0.0378 BFGS: 9910 16:09:00 -51.582318 0.2102 BFGS: 9911 16:09:00 -51.624168 0.0758 BFGS: 9912 16:09:00 -51.672669 0.0818 BFGS: 9913 16:09:00 -51.676806 0.0370 BFGS: 9914 16:09:00 -51.603205 0.0979 BFGS: 9915 16:09:00 -51.679723 0.0277 BFGS: 9916 16:09:00 -51.681430 0.0378 BFGS: 9917 16:09:00 -51.582318 0.2102 BFGS: 9918 16:09:00 -51.624168 0.0758 BFGS: 9919 16:09:00 -51.672669 0.0818 BFGS: 9920 16:09:00 -51.676806 0.0370 BFGS: 9921 16:09:00 -51.603205 0.0979 BFGS: 9922 16:09:00 -51.679723 0.0277 BFGS: 9923 16:09:00 -51.681430 0.0378 BFGS: 9924 16:09:00 -51.582318 0.2102 BFGS: 9925 16:09:00 -51.624168 0.0758 BFGS: 9926 16:09:00 -51.672669 0.0818 BFGS: 9927 16:09:00 -51.676806 0.0370 BFGS: 9928 16:09:00 -51.603205 0.0979 BFGS: 9929 16:09:00 -51.679723 0.0277 BFGS: 9930 16:09:00 -51.681430 0.0378 BFGS: 9931 16:09:00 -51.582318 0.2102 BFGS: 9932 16:09:00 -51.624168 0.0758 BFGS: 9933 16:09:00 -51.672669 0.0818 BFGS: 9934 16:09:00 -51.676806 0.0370 BFGS: 9935 16:09:00 -51.603205 0.0979 BFGS: 9936 16:09:00 -51.679723 0.0277 BFGS: 9937 16:09:00 -51.681430 0.0378 BFGS: 9938 16:09:00 -51.582318 0.2102 BFGS: 9939 16:09:00 -51.624168 0.0758 BFGS: 9940 16:09:00 -51.672669 0.0818 BFGS: 9941 16:09:00 -51.676806 0.0370 BFGS: 9942 16:09:00 -51.603205 0.0979 BFGS: 9943 16:09:00 -51.679723 0.0277 BFGS: 9944 16:09:00 -51.681430 0.0378 BFGS: 9945 16:09:00 -51.582318 0.2102 BFGS: 9946 16:09:00 -51.624168 0.0758 BFGS: 9947 16:09:00 -51.672669 0.0818 BFGS: 9948 16:09:00 -51.676806 0.0370 BFGS: 9949 16:09:01 -51.603205 0.0979 BFGS: 9950 16:09:01 -51.679723 0.0277 BFGS: 9951 16:09:01 -51.681430 0.0378 BFGS: 9952 16:09:01 -51.582318 0.2102 BFGS: 9953 16:09:01 -51.624168 0.0758 BFGS: 9954 16:09:01 -51.672669 0.0818 BFGS: 9955 16:09:01 -51.676806 0.0370 BFGS: 9956 16:09:01 -51.603205 0.0979 BFGS: 9957 16:09:01 -51.679723 0.0277 BFGS: 9958 16:09:01 -51.681430 0.0378 BFGS: 9959 16:09:01 -51.582318 0.2102 BFGS: 9960 16:09:01 -51.624168 0.0758 BFGS: 9961 16:09:01 -51.672669 0.0818 BFGS: 9962 16:09:01 -51.676806 0.0370 BFGS: 9963 16:09:01 -51.603205 0.0979 BFGS: 9964 16:09:01 -51.679723 0.0277 BFGS: 9965 16:09:01 -51.681430 0.0378 BFGS: 9966 16:09:01 -51.582318 0.2102 BFGS: 9967 16:09:01 -51.624168 0.0758 BFGS: 9968 16:09:01 -51.672669 0.0818 BFGS: 9969 16:09:01 -51.676806 0.0370 BFGS: 9970 16:09:01 -51.603205 0.0979 BFGS: 9971 16:09:01 -51.679723 0.0277 BFGS: 9972 16:09:01 -51.681430 0.0378 BFGS: 9973 16:09:01 -51.582318 0.2102 BFGS: 9974 16:09:01 -51.624168 0.0758 BFGS: 9975 16:09:01 -51.672669 0.0818 BFGS: 9976 16:09:01 -51.676806 0.0370 BFGS: 9977 16:09:01 -51.603205 0.0979 BFGS: 9978 16:09:01 -51.679723 0.0277 BFGS: 9979 16:09:01 -51.681430 0.0378 BFGS: 9980 16:09:01 -51.582318 0.2102 BFGS: 9981 16:09:01 -51.624168 0.0758 BFGS: 9982 16:09:01 -51.672669 0.0818 BFGS: 9983 16:09:01 -51.676806 0.0370 BFGS: 9984 16:09:01 -51.603205 0.0979 BFGS: 9985 16:09:01 -51.679723 0.0277 BFGS: 9986 16:09:01 -51.681430 0.0378 BFGS: 9987 16:09:01 -51.582318 0.2102 BFGS: 9988 16:09:01 -51.624168 0.0758 BFGS: 9989 16:09:01 -51.672669 0.0818 BFGS: 9990 16:09:01 -51.676806 0.0370 BFGS: 9991 16:09:01 -51.603205 0.0979 BFGS: 9992 16:09:01 -51.679723 0.0277 BFGS: 9993 16:09:01 -51.681430 0.0378 BFGS: 9994 16:09:01 -51.582318 0.2102 BFGS: 9995 16:09:01 -51.624168 0.0758 BFGS: 9996 16:09:01 -51.672669 0.0818 BFGS: 9997 16:09:02 -51.676806 0.0370 BFGS: 9998 16:09:02 -51.603205 0.0979 BFGS: 9999 16:09:02 -51.679723 0.0277 BFGS: 10000 16:09:02 -51.681430 0.0378 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.016527243910866126 eV/Angstrom Maximum stress component: 0.0017383421984986558 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 = [[0.87182599 0.48205861 0.22883836] [0.51794139 0.38976737 0.22883836] [0.61023263 0.12817401 0.22883836] [0.53849265 0.81539195 0.56217169] [0.18460805 0.72310071 0.56217169] [0.27689929 0.46150735 0.56217169] [0.20515932 0.14872528 0.89550503] [0.85127472 0.05643404 0.89550503] [0.94356596 0.79484068 0.89550503] [0.12817401 0.51794139 0.77116164] [0.48205861 0.61023263 0.77116164] [0.38976737 0.87182599 0.77116164] [0.79484068 0.85127472 0.10449497] [0.14872528 0.94356596 0.10449497] [0.05643404 0.20515932 0.10449497] [0.46150735 0.18460805 0.43782831] [0.81539195 0.27689929 0.43782831] [0.72310071 0.53849265 0.43782831]] cellpar = Cell([[11.23664933114499, -9.18431205547126e-12, -2.9350704103354096e-16], [-5.618324665564495, 9.731223774193573, -6.816653273291221e-16], [-1.497242260321731e-16, 3.173185134932334e-15, 3.642664197105104]]) forces = [[ 0.01150221 -0.00940803 0.01652724] [ 0.00239649 0.01466523 0.01652724] [-0.0138987 -0.00525719 0.01652724] [ 0.01150221 -0.00940803 0.01652724] [ 0.00239649 0.01466523 0.01652724] [-0.0138987 -0.00525719 0.01652724] [ 0.01150221 -0.00940803 0.01652724] [ 0.00239649 0.01466523 0.01652724] [-0.0138987 -0.00525719 0.01652724] [-0.01150221 0.00940803 -0.01652724] [-0.00239649 -0.01466523 -0.01652724] [ 0.0138987 0.00525719 -0.01652724] [-0.01150221 0.00940803 -0.01652724] [-0.00239649 -0.01466523 -0.01652724] [ 0.0138987 0.00525719 -0.01652724] [-0.01150221 0.00940803 -0.01652724] [-0.00239649 -0.01466523 -0.01652724] [ 0.0138987 0.00525719 -0.01652724]] stress = [ 1.73834220e-03 1.73834220e-03 9.93500462e-04 -1.36539490e-18 1.19685292e-19 -8.35798907e-18] energy per atom = -2.7839492683633513 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0