element(s): ['S'] AFLOW prototype label: A_mP36_14_9e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 15:33:21 -93.230862 2.453860 BFGS: 1 15:33:21 -96.375771 2.615107 BFGS: 2 15:33:21 -101.326769 2.674220 BFGS: 3 15:33:21 -96.579789 4.548066 BFGS: 4 15:33:21 -100.874071 4.377801 BFGS: 5 15:33:21 -99.462634 3.548326 BFGS: 6 15:33:21 -101.039467 2.868239 BFGS: 7 15:33:21 -98.289843 4.543254 BFGS: 8 15:33:21 -101.559707 3.492896 BFGS: 9 15:33:22 -100.379653 3.506091 BFGS: 10 15:33:22 -100.986308 2.935133 BFGS: 11 15:33:22 -100.887595 4.220732 BFGS: 12 15:33:22 -101.689935 2.391113 BFGS: 13 15:33:22 -101.864917 1.981243 BFGS: 14 15:33:22 -101.712430 3.654170 BFGS: 15 15:33:22 -101.993317 1.003135 BFGS: 16 15:33:22 -101.994918 1.078339 BFGS: 17 15:33:22 -102.049067 1.062013 BFGS: 18 15:33:22 -102.072978 1.221314 BFGS: 19 15:33:22 -102.136607 0.436966 BFGS: 20 15:33:22 -102.227644 0.764761 BFGS: 21 15:33:22 -102.257953 0.340357 BFGS: 22 15:33:22 -102.265558 0.166893 BFGS: 23 15:33:22 -102.272236 0.259205 BFGS: 24 15:33:22 -102.288387 0.405449 BFGS: 25 15:33:22 -102.304021 0.359827 BFGS: 26 15:33:22 -102.313840 0.196280 BFGS: 27 15:33:22 -102.318272 0.104089 BFGS: 28 15:33:22 -102.322471 0.200865 BFGS: 29 15:33:22 -102.328469 0.300619 BFGS: 30 15:33:22 -102.335746 0.258180 BFGS: 31 15:33:22 -102.341642 0.120973 BFGS: 32 15:33:22 -102.343959 0.074381 BFGS: 33 15:33:22 -102.345682 0.108441 BFGS: 34 15:33:22 -102.348082 0.127777 BFGS: 35 15:33:22 -102.350543 0.106144 BFGS: 36 15:33:22 -102.354936 0.108713 BFGS: 37 15:33:22 -102.361935 0.220542 BFGS: 38 15:33:22 -102.370904 0.308457 BFGS: 39 15:33:22 -102.379043 0.323185 BFGS: 40 15:33:22 -102.386124 0.232926 BFGS: 41 15:33:22 -102.392839 0.207584 BFGS: 42 15:33:22 -102.405992 0.417014 BFGS: 43 15:33:22 -102.422744 0.603262 BFGS: 44 15:33:23 -102.438368 0.695798 BFGS: 45 15:33:23 -102.455194 0.724455 BFGS: 46 15:33:23 -102.472502 0.698930 BFGS: 47 15:33:23 -102.490427 0.593920 BFGS: 48 15:33:23 -102.505146 0.495909 BFGS: 49 15:33:23 -102.520522 0.231334 BFGS: 50 15:33:23 -102.526447 0.288203 BFGS: 51 15:33:23 -102.533471 0.209160 BFGS: 52 15:33:23 -102.539110 0.312761 BFGS: 53 15:33:23 -102.545667 0.275725 BFGS: 54 15:33:23 -102.550757 0.477822 BFGS: 55 15:33:23 -102.554189 0.163673 BFGS: 56 15:33:23 -102.558524 0.098844 BFGS: 57 15:33:23 -102.561853 0.154160 BFGS: 58 15:33:23 -102.563943 0.159472 BFGS: 59 15:33:23 -102.567957 0.138414 BFGS: 60 15:33:23 -102.575675 0.148265 BFGS: 61 15:33:23 -102.584370 0.208518 BFGS: 62 15:33:23 -102.593811 0.219073 BFGS: 63 15:33:23 -102.603837 0.222413 BFGS: 64 15:33:23 -102.614168 0.226599 BFGS: 65 15:33:23 -102.624041 0.250771 BFGS: 66 15:33:23 -102.636174 0.293826 BFGS: 67 15:33:23 -102.645102 0.234441 BFGS: 68 15:33:23 -102.655972 0.298138 BFGS: 69 15:33:23 -102.667770 0.336120 BFGS: 70 15:33:23 -102.677850 0.255168 BFGS: 71 15:33:23 -102.698863 0.412697 BFGS: 72 15:33:23 -102.711118 0.580008 BFGS: 73 15:33:24 -102.729586 0.481218 BFGS: 74 15:33:24 -102.746004 0.240764 BFGS: 75 15:33:24 -102.756731 0.303056 BFGS: 76 15:33:24 -102.770495 0.241242 BFGS: 77 15:33:24 -102.775255 0.242585 BFGS: 78 15:33:24 -102.778400 0.143924 BFGS: 79 15:33:24 -102.780429 0.148364 BFGS: 80 15:33:24 -102.783628 0.099093 BFGS: 81 15:33:24 -102.785741 0.098080 BFGS: 82 15:33:24 -102.787075 0.094341 BFGS: 83 15:33:24 -102.788228 0.114550 BFGS: 84 15:33:24 -102.789225 0.094169 BFGS: 85 15:33:24 -102.790436 0.079725 BFGS: 86 15:33:24 -102.791360 0.051075 BFGS: 87 15:33:24 -102.793060 0.078047 BFGS: 88 15:33:24 -102.794718 0.113751 BFGS: 89 15:33:24 -102.797854 0.171700 BFGS: 90 15:33:24 -102.801819 0.179653 BFGS: 91 15:33:24 -102.806645 0.170173 BFGS: 92 15:33:24 -102.811805 0.215536 BFGS: 93 15:33:25 -102.818072 0.264159 BFGS: 94 15:33:25 -102.824432 0.306048 BFGS: 95 15:33:25 -102.830520 0.353174 BFGS: 96 15:33:25 -102.837688 0.371300 BFGS: 97 15:33:25 -102.844621 0.412052 BFGS: 98 15:33:25 -102.851817 0.434673 BFGS: 99 15:33:25 -102.859591 0.446908 BFGS: 100 15:33:25 -102.866961 0.481567 BFGS: 101 15:33:25 -102.875200 0.477784 BFGS: 102 15:33:25 -102.882897 0.508741 BFGS: 103 15:33:25 -102.891227 0.504369 BFGS: 104 15:33:25 -102.899318 0.521827 BFGS: 105 15:33:25 -102.907616 0.514229 BFGS: 106 15:33:25 -102.916259 0.510092 BFGS: 107 15:33:25 -102.924472 0.504602 BFGS: 108 15:33:25 -102.933394 0.499559 BFGS: 109 15:33:25 -102.942492 0.499165 BFGS: 110 15:33:25 -102.952630 0.449854 BFGS: 111 15:33:25 -102.963000 0.309873 BFGS: 112 15:33:25 -102.972232 0.343867 BFGS: 113 15:33:25 -102.984171 0.395893 BFGS: 114 15:33:25 -102.993937 0.360744 BFGS: 115 15:33:25 -103.002183 0.342307 BFGS: 116 15:33:25 -103.009559 0.327401 BFGS: 117 15:33:25 -103.016181 0.321269 BFGS: 118 15:33:25 -103.022479 0.318967 BFGS: 119 15:33:25 -103.028754 0.315514 BFGS: 120 15:33:26 -103.034482 0.299295 BFGS: 121 15:33:26 -103.042110 0.310496 BFGS: 122 15:33:26 -103.051383 0.321937 BFGS: 123 15:33:26 -103.059496 0.346163 BFGS: 124 15:33:26 -103.069595 0.408529 BFGS: 125 15:33:26 -103.079055 0.460956 BFGS: 126 15:33:26 -103.088840 0.493866 BFGS: 127 15:33:26 -103.099239 0.488549 BFGS: 128 15:33:26 -103.111903 0.476990 BFGS: 129 15:33:26 -103.127183 0.402758 BFGS: 130 15:33:26 -103.139273 0.290374 BFGS: 131 15:33:26 -103.153562 0.378613 BFGS: 132 15:33:26 -103.163279 0.670799 BFGS: 133 15:33:26 -103.172120 0.449501 BFGS: 134 15:33:26 -103.181084 0.287469 BFGS: 135 15:33:26 -103.189279 0.207284 BFGS: 136 15:33:26 -103.197131 0.220551 BFGS: 137 15:33:26 -103.203911 0.191705 BFGS: 138 15:33:26 -103.211043 0.182601 BFGS: 139 15:33:26 -103.217253 0.207912 BFGS: 140 15:33:26 -103.224370 0.215376 BFGS: 141 15:33:26 -103.230477 0.235726 BFGS: 142 15:33:26 -103.236744 0.235465 BFGS: 143 15:33:26 -103.230841 0.225632 BFGS: 144 15:33:26 -103.238023 0.245537 BFGS: 145 15:33:26 -103.235245 0.221987 BFGS: 146 15:33:26 -103.240498 0.138891 BFGS: 147 15:33:26 -103.245928 0.151494 BFGS: 148 15:33:26 -103.248724 0.122682 BFGS: 149 15:33:26 -103.251799 0.113202 BFGS: 150 15:33:27 -103.252651 0.172945 BFGS: 151 15:33:27 -103.255812 0.161572 BFGS: 152 15:33:27 -103.261008 0.129392 BFGS: 153 15:33:27 -103.265669 0.164237 BFGS: 154 15:33:27 -103.270652 0.184235 BFGS: 155 15:33:27 -103.281608 0.183719 BFGS: 156 15:33:27 -103.281086 0.189851 BFGS: 157 15:33:27 -103.286622 0.185535 BFGS: 158 15:33:27 -103.303114 0.162558 BFGS: 159 15:33:27 -103.297268 0.140935 BFGS: 160 15:33:27 -103.313377 0.136776 BFGS: 161 15:33:27 -103.316835 0.099026 BFGS: 162 15:33:27 -103.320234 0.116025 BFGS: 163 15:33:27 -103.322895 0.141860 BFGS: 164 15:33:27 -103.327298 0.127503 BFGS: 165 15:33:27 -103.340936 0.087578 BFGS: 166 15:33:27 -103.345302 0.111869 BFGS: 167 15:33:27 -103.344303 0.074043 BFGS: 168 15:33:27 -103.349966 0.103333 BFGS: 169 15:33:27 -103.350995 0.087129 BFGS: 170 15:33:27 -103.352579 0.099985 BFGS: 171 15:33:27 -103.356235 0.231649 BFGS: 172 15:33:28 -103.359973 0.279065 BFGS: 173 15:33:28 -103.367164 0.288438 BFGS: 174 15:33:28 -103.375317 0.270136 BFGS: 175 15:33:28 -103.376920 0.254560 BFGS: 176 15:33:28 -103.373464 0.218146 BFGS: 177 15:33:28 -103.378272 0.234347 BFGS: 178 15:33:28 -103.384640 0.170926 BFGS: 179 15:33:28 -103.388681 0.191112 BFGS: 180 15:33:28 -103.392324 0.143332 BFGS: 181 15:33:28 -103.394803 0.077278 BFGS: 182 15:33:28 -103.405965 0.139013 BFGS: 183 15:33:28 -103.406662 0.043526 BFGS: 184 15:33:28 -103.401113 0.046929 BFGS: 185 15:33:28 -103.395302 0.051849 BFGS: 186 15:33:28 -103.406803 0.069281 BFGS: 187 15:33:28 -103.407170 0.054778 BFGS: 188 15:33:28 -103.407409 0.041538 BFGS: 189 15:33:28 -103.395675 0.054758 BFGS: 190 15:33:28 -103.401738 0.048923 BFGS: 191 15:33:28 -103.407612 0.052588 BFGS: 192 15:33:29 -103.408033 0.052126 BFGS: 193 15:33:29 -103.402745 0.060585 BFGS: 194 15:33:29 -103.408719 0.055330 BFGS: 195 15:33:29 -103.410601 0.070416 BFGS: 196 15:33:29 -103.412636 0.119739 BFGS: 197 15:33:29 -103.414318 0.083063 BFGS: 198 15:33:29 -103.413674 0.098641 BFGS: 199 15:33:29 -103.415748 0.061640 BFGS: 200 15:33:29 -103.417701 0.054032 BFGS: 201 15:33:29 -103.419018 0.076446 BFGS: 202 15:33:29 -103.420403 0.056741 BFGS: 203 15:33:29 -103.421246 0.056797 BFGS: 204 15:33:29 -103.422172 0.051824 BFGS: 205 15:33:29 -103.422771 0.047156 BFGS: 206 15:33:29 -103.425661 0.056493 BFGS: 207 15:33:29 -103.425994 0.061843 BFGS: 208 15:33:29 -103.426248 0.062037 BFGS: 209 15:33:29 -103.423762 0.049695 BFGS: 210 15:33:29 -103.427654 0.059528 BFGS: 211 15:33:29 -103.424118 0.047068 BFGS: 212 15:33:29 -103.426198 0.059842 BFGS: 213 15:33:29 -103.427019 0.044895 BFGS: 214 15:33:29 -103.428197 0.038237 BFGS: 215 15:33:29 -103.428413 0.036270 BFGS: 216 15:33:29 -103.424713 0.050985 BFGS: 217 15:33:29 -103.428799 0.039128 BFGS: 218 15:33:29 -103.429062 0.042427 BFGS: 219 15:33:29 -103.430025 0.064877 BFGS: 220 15:33:29 -103.430987 0.063987 BFGS: 221 15:33:29 -103.432261 0.068457 BFGS: 222 15:33:29 -103.430105 0.083606 BFGS: 223 15:33:29 -103.431684 0.091883 BFGS: 224 15:33:29 -103.432836 0.068349 BFGS: 225 15:33:29 -103.433684 0.060056 BFGS: 226 15:33:29 -103.434335 0.055257 BFGS: 227 15:33:29 -103.439815 0.068483 BFGS: 228 15:33:29 -103.440901 0.100448 BFGS: 229 15:33:29 -103.441017 0.120329 BFGS: 230 15:33:29 -103.442362 0.075412 BFGS: 231 15:33:30 -103.442661 0.026707 BFGS: 232 15:33:30 -103.443400 0.038985 BFGS: 233 15:33:30 -103.443245 0.069067 BFGS: 234 15:33:30 -103.443656 0.029244 BFGS: 235 15:33:30 -103.443879 0.018492 BFGS: 236 15:33:30 -103.443919 0.016968 BFGS: 237 15:33:30 -103.444000 0.014640 BFGS: 238 15:33:30 -103.444100 0.024207 BFGS: 239 15:33:30 -103.444147 0.022673 BFGS: 240 15:33:30 -103.444301 0.021635 BFGS: 241 15:33:30 -103.444368 0.025692 BFGS: 242 15:33:30 -103.444564 0.033841 BFGS: 243 15:33:30 -103.444854 0.027397 BFGS: 244 15:33:30 -103.443958 0.031501 BFGS: 245 15:33:30 -103.442681 0.052612 BFGS: 246 15:33:30 -103.444743 0.062166 BFGS: 247 15:33:30 -103.445821 0.084511 BFGS: 248 15:33:30 -103.445455 0.043283 BFGS: 249 15:33:30 -103.446298 0.022577 BFGS: 250 15:33:30 -103.445257 0.029115 BFGS: 251 15:33:30 -103.448484 0.024146 BFGS: 252 15:33:30 -103.448549 0.039253 BFGS: 253 15:33:30 -103.448731 0.022797 BFGS: 254 15:33:30 -103.447998 0.029477 BFGS: 255 15:33:30 -103.448575 0.015736 BFGS: 256 15:33:30 -103.448427 0.020488 BFGS: 257 15:33:30 -103.448826 0.019192 BFGS: 258 15:33:30 -103.448111 0.025291 BFGS: 259 15:33:30 -103.448641 0.013735 BFGS: 260 15:33:30 -103.448449 0.020961 BFGS: 261 15:33:30 -103.448844 0.018613 BFGS: 262 15:33:30 -103.448209 0.019638 BFGS: 263 15:33:30 -103.448690 0.013948 BFGS: 264 15:33:30 -103.448494 0.019716 BFGS: 265 15:33:30 -103.448855 0.018577 BFGS: 266 15:33:30 -103.448191 0.026403 BFGS: 267 15:33:30 -103.448764 0.015516 BFGS: 268 15:33:30 -103.448399 0.018930 BFGS: 269 15:33:30 -103.448807 0.018487 BFGS: 270 15:33:31 -103.448364 0.020557 BFGS: 271 15:33:31 -103.448799 0.014402 BFGS: 272 15:33:31 -103.448447 0.019779 BFGS: 273 15:33:31 -103.448828 0.018278 BFGS: 274 15:33:31 -103.448414 0.018866 BFGS: 275 15:33:31 -103.448822 0.014473 BFGS: 276 15:33:31 -103.448482 0.019961 BFGS: 277 15:33:31 -103.448847 0.018259 BFGS: 278 15:33:31 -103.448453 0.017200 BFGS: 279 15:33:31 -103.448842 0.014625 BFGS: 280 15:33:31 -103.448509 0.019823 BFGS: 281 15:33:31 -103.448863 0.018248 BFGS: 282 15:33:31 -103.448487 0.015967 BFGS: 283 15:33:31 -103.448862 0.014752 BFGS: 284 15:33:31 -103.448532 0.019666 BFGS: 285 15:33:31 -103.448874 0.018223 BFGS: 286 15:33:31 -103.448430 0.019108 BFGS: 287 15:33:31 -103.448901 0.015561 BFGS: 288 15:33:31 -103.448484 0.019247 BFGS: 289 15:33:31 -103.448853 0.018186 BFGS: 290 15:33:31 -103.448550 0.017005 BFGS: 291 15:33:31 -103.448854 0.014997 BFGS: 292 15:33:31 -103.448352 0.018419 BFGS: 293 15:33:31 -103.448740 0.018573 BFGS: 294 15:33:31 -103.448591 0.016125 BFGS: 295 15:33:31 -103.449038 0.019436 BFGS: 296 15:33:31 -103.448847 0.016400 BFGS: 297 15:33:31 -103.448931 0.016078 BFGS: 298 15:33:31 -103.448508 0.019183 BFGS: 299 15:33:31 -103.448894 0.018129 BFGS: 300 15:33:31 -103.448563 0.016105 BFGS: 301 15:33:31 -103.448894 0.015188 BFGS: 302 15:33:31 -103.448449 0.017743 BFGS: 303 15:33:31 -103.448801 0.018176 BFGS: 304 15:33:31 -103.448641 0.016387 BFGS: 305 15:33:31 -103.449054 0.017391 BFGS: 306 15:33:31 -103.448914 0.015560 BFGS: 307 15:33:31 -103.449073 0.015381 BFGS: 308 15:33:31 -103.449082 0.019603 BFGS: 309 15:33:32 -103.449086 0.016350 BFGS: 310 15:33:32 -103.449024 0.020808 BFGS: 311 15:33:32 -103.449126 0.018618 BFGS: 312 15:33:32 -103.448923 0.036892 BFGS: 313 15:33:32 -103.449095 0.016072 BFGS: 314 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9871 15:38:11 -103.453190 0.016031 BFGS: 9872 15:38:11 -103.453195 0.016983 BFGS: 9873 15:38:11 -103.453215 0.016878 BFGS: 9874 15:38:11 -103.453386 0.016977 BFGS: 9875 15:38:11 -103.453178 0.015264 BFGS: 9876 15:38:11 -103.453371 0.016983 BFGS: 9877 15:38:11 -103.453149 0.016920 BFGS: 9878 15:38:11 -103.453388 0.018820 BFGS: 9879 15:38:11 -103.453076 0.015056 BFGS: 9880 15:38:11 -103.453342 0.016977 BFGS: 9881 15:38:11 -103.453227 0.016790 BFGS: 9882 15:38:11 -103.453378 0.016967 BFGS: 9883 15:38:11 -103.453052 0.016097 BFGS: 9884 15:38:11 -103.453291 0.015128 BFGS: 9885 15:38:11 -103.453122 0.018825 BFGS: 9886 15:38:11 -103.453394 0.018787 BFGS: 9887 15:38:11 -103.453226 0.015114 BFGS: 9888 15:38:11 -103.453415 0.016941 BFGS: 9889 15:38:11 -103.453120 0.017041 BFGS: 9890 15:38:11 -103.453347 0.018838 BFGS: 9891 15:38:11 -103.453255 0.015019 BFGS: 9892 15:38:11 -103.453350 0.016954 BFGS: 9893 15:38:11 -103.453185 0.016895 BFGS: 9894 15:38:11 -103.453372 0.016978 BFGS: 9895 15:38:11 -103.453088 0.016069 BFGS: 9896 15:38:12 -103.453196 0.016964 BFGS: 9897 15:38:12 -103.453216 0.016847 BFGS: 9898 15:38:12 -103.453386 0.016979 BFGS: 9899 15:38:12 -103.453084 0.016044 BFGS: 9900 15:38:12 -103.453359 0.016966 BFGS: 9901 15:38:12 -103.453215 0.016833 BFGS: 9902 15:38:12 -103.453392 0.018827 BFGS: 9903 15:38:12 -103.453209 0.014988 BFGS: 9904 15:38:12 -103.453430 0.015073 BFGS: 9905 15:38:12 -103.453118 0.018826 BFGS: 9906 15:38:12 -103.453387 0.016937 BFGS: 9907 15:38:12 -103.453211 0.014963 BFGS: 9908 15:38:12 -103.453195 0.016983 BFGS: 9909 15:38:12 -103.453147 0.018862 BFGS: 9910 15:38:12 -103.453387 0.016962 BFGS: 9911 15:38:12 -103.453156 0.016999 BFGS: 9912 15:38:12 -103.453389 0.016980 BFGS: 9913 15:38:12 -103.453148 0.016856 BFGS: 9914 15:38:12 -103.453346 0.018842 BFGS: 9915 15:38:12 -103.453230 0.015038 BFGS: 9916 15:38:12 -103.453352 0.016968 BFGS: 9917 15:38:12 -103.453185 0.016896 BFGS: 9918 15:38:12 -103.453372 0.016979 BFGS: 9919 15:38:12 -103.453090 0.016014 BFGS: 9920 15:38:12 -103.453197 0.016969 BFGS: 9921 15:38:12 -103.453244 0.016847 BFGS: 9922 15:38:12 -103.453414 0.016966 BFGS: 9923 15:38:12 -103.453055 0.016042 BFGS: 9924 15:38:12 -103.453332 0.016981 BFGS: 9925 15:38:12 -103.453246 0.016812 BFGS: 9926 15:38:12 -103.453387 0.016975 BFGS: 9927 15:38:13 -103.453046 0.015212 BFGS: 9928 15:38:13 -103.453330 0.016996 BFGS: 9929 15:38:13 -103.453220 0.016781 BFGS: 9930 15:38:13 -103.453388 0.016968 BFGS: 9931 15:38:13 -103.453229 0.015270 BFGS: 9932 15:38:13 -103.453389 0.016960 BFGS: 9933 15:38:13 -103.453122 0.016964 BFGS: 9934 15:38:13 -103.453347 0.018828 BFGS: 9935 15:38:13 -103.453258 0.014971 BFGS: 9936 15:38:13 -103.453352 0.016967 BFGS: 9937 15:38:13 -103.453215 0.016831 BFGS: 9938 15:38:13 -103.453372 0.016968 BFGS: 9939 15:38:13 -103.453091 0.016037 BFGS: 9940 15:38:13 -103.453198 0.016971 BFGS: 9941 15:38:13 -103.453245 0.016824 BFGS: 9942 15:38:13 -103.453387 0.016972 BFGS: 9943 15:38:13 -103.453215 0.016003 BFGS: 9944 15:38:13 -103.453331 0.016975 BFGS: 9945 15:38:13 -103.453248 0.016823 BFGS: 9946 15:38:13 -103.453388 0.016970 BFGS: 9947 15:38:13 -103.453156 0.016958 BFGS: 9948 15:38:13 -103.453390 0.016970 BFGS: 9949 15:38:13 -103.453150 0.016858 BFGS: 9950 15:38:13 -103.453347 0.018830 BFGS: 9951 15:38:13 -103.453258 0.014946 BFGS: 9952 15:38:13 -103.453353 0.016962 BFGS: 9953 15:38:13 -103.453215 0.016874 BFGS: 9954 15:38:13 -103.453373 0.016972 BFGS: 9955 15:38:13 -103.453091 0.016008 BFGS: 9956 15:38:13 -103.453198 0.016968 BFGS: 9957 15:38:13 -103.453146 0.018906 BFGS: 9958 15:38:13 -103.453387 0.016962 BFGS: 9959 15:38:13 -103.453214 0.016026 BFGS: 9960 15:38:13 -103.453331 0.016974 BFGS: 9961 15:38:13 -103.453250 0.016817 BFGS: 9962 15:38:13 -103.453395 0.018825 BFGS: 9963 15:38:13 -103.453203 0.014918 BFGS: 9964 15:38:13 -103.453329 0.016972 BFGS: 9965 15:38:13 -103.453253 0.016779 BFGS: 9966 15:38:13 -103.453390 0.016962 BFGS: 9967 15:38:13 -103.453255 0.014938 BFGS: 9968 15:38:13 -103.453389 0.016952 BFGS: 9969 15:38:13 -103.453154 0.016933 BFGS: 9970 15:38:13 -103.453349 0.018829 BFGS: 9971 15:38:13 -103.453258 0.014980 BFGS: 9972 15:38:13 -103.453353 0.016963 BFGS: 9973 15:38:13 -103.453217 0.016833 BFGS: 9974 15:38:13 -103.453374 0.016971 BFGS: 9975 15:38:13 -103.453092 0.016038 BFGS: 9976 15:38:13 -103.453198 0.016969 BFGS: 9977 15:38:13 -103.453247 0.016826 BFGS: 9978 15:38:13 -103.453387 0.016975 BFGS: 9979 15:38:13 -103.453077 0.016001 BFGS: 9980 15:38:13 -103.453331 0.016979 BFGS: 9981 15:38:13 -103.453251 0.016790 BFGS: 9982 15:38:13 -103.453390 0.016971 BFGS: 9983 15:38:13 -103.453256 0.014952 BFGS: 9984 15:38:13 -103.453390 0.016957 BFGS: 9985 15:38:13 -103.453154 0.016918 BFGS: 9986 15:38:14 -103.453349 0.018831 BFGS: 9987 15:38:14 -103.453259 0.014993 BFGS: 9988 15:38:14 -103.453353 0.016963 BFGS: 9989 15:38:14 -103.453217 0.016824 BFGS: 9990 15:38:14 -103.453374 0.016970 BFGS: 9991 15:38:14 -103.453092 0.016046 BFGS: 9992 15:38:14 -103.453199 0.016967 BFGS: 9993 15:38:14 -103.453247 0.016820 BFGS: 9994 15:38:14 -103.453388 0.016974 BFGS: 9995 15:38:14 -103.453077 0.016004 BFGS: 9996 15:38:14 -103.453359 0.016966 BFGS: 9997 15:38:14 -103.453223 0.016834 BFGS: 9998 15:38:14 -103.453390 0.016971 BFGS: 9999 15:38:14 -103.453212 0.015991 BFGS: 10000 15:38:14 -103.453195 0.016975 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.014638942453429562 eV/Angstrom Maximum stress component: 0.0003005940667495623 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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.12927916 0.98680961 0.06957941] [0.87072084 0.48680961 0.43042059] [0.87072084 0.01319039 0.93042059] [0.12927916 0.51319039 0.56957941] [0.77630996 0.88075066 0.05312749] [0.22369004 0.38075066 0.44687251] [0.22369004 0.11924934 0.94687251] [0.77630996 0.61924934 0.55312749] [0.88444023 0.63719819 0.08359662] [0.11555977 0.13719819 0.41640338] [0.11555977 0.36280181 0.91640338] [0.88444023 0.86280181 0.58359662] [0.79795795 0.4243062 0.00582657] [0.20204205 0.9243062 0.49417343] [0.20204205 0.5756938 0.99417343] [0.79795795 0.0756938 0.50582657] [0.67285285 0.256172 0.1005927 ] [0.32714715 0.756172 0.3994073 ] [0.32714715 0.743828 0.8994073 ] [0.67285285 0.243828 0.6005927 ] [0.45705583 0.32987968 0.09457205] [0.54294417 0.82987968 0.40542795] [0.54294417 0.67012032 0.90542795] [0.45705583 0.17012032 0.59457205] [0.40870247 0.52794077 0.19881079] [0.59129753 0.02794077 0.30118921] [0.59129753 0.47205923 0.80118921] [0.40870247 0.97205923 0.69881079] [0.43898663 0.78929537 0.13843721] [0.56101337 0.28929537 0.36156279] [0.56101337 0.21070463 0.86156279] [0.43898663 0.71070463 0.63843721] [0.27485651 0.96505611 0.1810812 ] [0.72514349 0.46505611 0.3189188 ] [0.72514349 0.03494389 0.8189188 ] [0.27485651 0.53494389 0.6810812 ]] cellpar = Cell([[9.781026432714013, -5.055331366127486e-17, -0.05248864919712256], [-3.229815349379422e-17, 7.6528192774088035, 2.6263588712702687e-16], [0.5994432709931369, 4.793474752159397e-16, 14.210079266628254]]) forces = [[ 0.00616189 0.01463894 -0.01020775] [-0.00616189 0.01463894 0.01020775] [-0.00616189 -0.01463894 0.01020775] [ 0.00616189 -0.01463894 -0.01020775] [-0.00151683 0.00301076 -0.01376985] [ 0.00151683 0.00301076 0.01376985] [ 0.00151683 -0.00301076 0.01376985] [-0.00151683 -0.00301076 -0.01376985] [ 0.00680192 0.00347278 -0.00671344] [-0.00680192 0.00347278 0.00671344] [-0.00680192 -0.00347278 0.00671344] [ 0.00680192 -0.00347278 -0.00671344] [-0.01102742 -0.01067758 -0.00748234] [ 0.01102742 -0.01067758 0.00748234] [ 0.01102742 0.01067758 0.00748234] [-0.01102742 0.01067758 -0.00748234] [ 0.00080761 0.00602605 -0.00398384] [-0.00080761 0.00602605 0.00398384] [-0.00080761 -0.00602605 0.00398384] [ 0.00080761 -0.00602605 -0.00398384] [ 0.0003239 0.00480375 -0.0027253 ] [-0.0003239 0.00480375 0.0027253 ] [-0.0003239 -0.00480375 0.0027253 ] [ 0.0003239 -0.00480375 -0.0027253 ] [-0.01179855 -0.00093772 0.00310693] [ 0.01179855 -0.00093772 -0.00310693] [ 0.01179855 0.00093772 -0.00310693] [-0.01179855 0.00093772 0.00310693] [-0.00185911 0.00960163 -0.00414043] [ 0.00185911 0.00960163 0.00414043] [ 0.00185911 -0.00960163 0.00414043] [-0.00185911 -0.00960163 -0.00414043] [-0.0022749 -0.00591376 -0.01106374] [ 0.0022749 -0.00591376 0.01106374] [ 0.0022749 0.00591376 0.01106374] [-0.0022749 0.00591376 -0.01106374]] stress = [-3.00594067e-04 1.27445075e-04 1.62455330e-04 -6.63239312e-20 1.21479429e-04 -5.15809482e-20] energy per atom = -2.786458592241189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0