element(s): ['Mo', 'S'] AFLOW prototype label: A2B3_mP10_11_2e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7347', '0.36879343', '0.70785488', '102.7153', '0.0095636536', '0.31331124', '0.62593492', '0.10710792', '0.80257625', '0.50647501', '0.15726137', '0.97148994', '0.51330638', '0.72588052'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'S', 'S', 'S'] representative atom coordinates = [[0.68668876 0.25 0.00956365] [0.89289208 0.25 0.62593492] [0.49352499 0.25 0.80257625] [0.02851006 0.25 0.15726137] [0.27411948 0.25 0.51330638]] spacegroup = 11 cell = [[6.1829, 0, 0], [0, 3.2213, 0], [1.922565981525, 0, 8.5204884916701]] ========================================= Step Time Energy fmax BFGS: 0 11:20:02 -47.444537 7.6602 BFGS: 1 11:20:02 -48.450618 6.3516 BFGS: 2 11:20:02 -49.289456 5.1354 BFGS: 3 11:20:02 -49.985940 3.9851 BFGS: 4 11:20:02 -50.554691 2.8888 BFGS: 5 11:20:02 -51.004262 1.8456 BFGS: 6 11:20:02 -51.339875 1.1408 BFGS: 7 11:20:02 -51.566071 1.0200 BFGS: 8 11:20:02 -51.684691 0.8610 BFGS: 9 11:20:02 -51.748044 0.8444 BFGS: 10 11:20:02 -52.515720 1.7077 BFGS: 11 11:20:02 -52.576342 1.6989 BFGS: 12 11:20:02 -52.674819 1.4795 BFGS: 13 11:20:02 -52.767717 1.2334 BFGS: 14 11:20:03 -52.850021 1.0762 BFGS: 15 11:20:03 -52.919727 1.0126 BFGS: 16 11:20:03 -52.977419 0.9211 BFGS: 17 11:20:03 -53.024329 0.9170 BFGS: 18 11:20:03 -53.060612 0.7499 BFGS: 19 11:20:03 -53.081148 0.4523 BFGS: 20 11:20:03 -53.089799 0.4557 BFGS: 21 11:20:03 -53.095280 0.5657 BFGS: 22 11:20:03 -53.099351 0.6427 BFGS: 23 11:20:03 -53.105444 0.7181 BFGS: 24 11:20:03 -53.111013 0.7262 BFGS: 25 11:20:03 -53.116573 0.6738 BFGS: 26 11:20:03 -53.123524 0.5883 BFGS: 27 11:20:03 -53.133389 0.5257 BFGS: 28 11:20:03 -53.149456 0.5325 BFGS: 29 11:20:03 -53.177403 0.5704 BFGS: 30 11:20:03 -53.219830 0.6403 BFGS: 31 11:20:03 -52.527835 0.8294 BFGS: 32 11:20:03 -52.584578 0.8317 BFGS: 33 11:20:03 -53.197199 0.5673 BFGS: 34 11:20:03 -53.213894 0.5617 BFGS: 35 11:20:03 -52.556663 0.7808 BFGS: 36 11:20:03 -53.237970 0.5988 BFGS: 37 11:20:03 -52.596366 0.7906 BFGS: 38 11:20:03 -53.246439 0.6025 BFGS: 39 11:20:04 -52.607086 0.7935 BFGS: 40 11:20:04 -52.610908 0.7904 BFGS: 41 11:20:04 -53.239942 0.5573 BFGS: 42 11:20:04 -53.246844 0.5577 BFGS: 43 11:20:04 -53.257842 0.5976 BFGS: 44 11:20:04 -52.584686 0.8005 BFGS: 45 11:20:04 -52.607340 0.7848 BFGS: 46 11:20:04 -53.245265 0.5548 BFGS: 47 11:20:04 -53.256275 0.5531 BFGS: 48 11:20:04 -52.573390 0.8046 BFGS: 49 11:20:04 -52.622410 0.7799 BFGS: 50 11:20:04 -53.224422 0.5519 BFGS: 51 11:20:04 -53.249450 0.5443 BFGS: 52 11:20:04 -52.585310 0.8044 BFGS: 53 11:20:04 -53.267535 0.5443 BFGS: 54 11:20:04 -52.621018 0.7921 BFGS: 55 11:20:04 -53.272329 0.5459 BFGS: 56 11:20:04 -53.274902 0.5465 BFGS: 57 11:20:04 -52.586838 0.8414 BFGS: 58 11:20:04 -52.609735 0.8137 BFGS: 59 11:20:04 -53.239392 0.5320 BFGS: 60 11:20:04 -53.273977 0.5390 BFGS: 61 11:20:04 -52.584248 0.8349 BFGS: 62 11:20:04 -52.613227 0.8091 BFGS: 63 11:20:04 -53.237242 0.5246 BFGS: 64 11:20:04 -53.272160 0.5316 BFGS: 65 11:20:04 -52.583203 0.8282 BFGS: 66 11:20:05 -52.616825 0.8055 BFGS: 67 11:20:05 -53.234239 0.5155 BFGS: 68 11:20:05 -53.269679 0.5230 BFGS: 69 11:20:05 -52.583759 0.8214 BFGS: 70 11:20:05 -53.299773 0.5267 BFGS: 71 11:20:05 -52.605324 0.8085 BFGS: 72 11:20:05 -53.307406 0.5272 BFGS: 73 11:20:05 -52.610632 0.8057 BFGS: 74 11:20:05 -53.309842 0.5262 BFGS: 75 11:20:05 -53.310957 0.5251 BFGS: 76 11:20:05 -53.356010 0.7263 BFGS: 77 11:20:05 -53.367606 0.9101 BFGS: 78 11:20:05 -53.376002 1.0513 BFGS: 79 11:20:05 -53.395494 1.3175 BFGS: 80 11:20:05 -53.418038 1.5032 BFGS: 81 11:20:05 -53.451279 1.5529 BFGS: 82 11:20:05 -53.500902 1.5292 BFGS: 83 11:20:05 -51.929112 1.0101 BFGS: 84 11:20:05 -51.991537 0.8038 BFGS: 85 11:20:05 -52.089096 0.7998 BFGS: 86 11:20:06 -52.196075 0.7222 BFGS: 87 11:20:06 -52.272296 0.6936 BFGS: 88 11:20:06 -52.335401 0.7242 BFGS: 89 11:20:06 -52.389569 0.7513 BFGS: 90 11:20:06 -52.435581 0.7667 BFGS: 91 11:20:06 -52.472606 0.7501 BFGS: 92 11:20:06 -52.497607 0.6802 BFGS: 93 11:20:06 -52.518769 0.5951 BFGS: 94 11:20:06 -53.259975 0.7709 BFGS: 95 11:20:06 -53.319103 0.7863 BFGS: 96 11:20:06 -52.528740 0.5863 BFGS: 97 11:20:06 -52.545616 0.6222 BFGS: 98 11:20:06 -53.248451 0.5831 BFGS: 99 11:20:06 -52.580772 0.6429 BFGS: 100 11:20:06 -53.307470 0.6182 BFGS: 101 11:20:06 -53.320798 0.6318 BFGS: 102 11:20:06 -52.523838 0.6687 BFGS: 103 11:20:06 -52.565530 0.6819 BFGS: 104 11:20:06 -53.275584 0.5796 BFGS: 105 11:20:06 -53.324532 0.6071 BFGS: 106 11:20:06 -52.517758 0.6906 BFGS: 107 11:20:06 -52.563736 0.6982 BFGS: 108 11:20:06 -53.286186 0.5709 BFGS: 109 11:20:06 -53.328116 0.5991 BFGS: 110 11:20:06 -52.517604 0.7005 BFGS: 111 11:20:06 -52.563333 0.7061 BFGS: 112 11:20:06 -53.290944 0.5655 BFGS: 113 11:20:07 -53.329549 0.5940 BFGS: 114 11:20:07 -52.519074 0.7060 BFGS: 115 11:20:07 -52.564235 0.7109 BFGS: 116 11:20:07 -53.292946 0.5611 BFGS: 117 11:20:07 -53.329439 0.5895 BFGS: 118 11:20:07 -52.521666 0.7098 BFGS: 119 11:20:07 -52.566167 0.7142 BFGS: 120 11:20:07 -53.293314 0.5571 BFGS: 121 11:20:07 -53.328265 0.5850 BFGS: 122 11:20:07 -52.525064 0.7127 BFGS: 123 11:20:07 -52.568882 0.7167 BFGS: 124 11:20:07 -53.292605 0.5533 BFGS: 125 11:20:07 -53.326349 0.5804 BFGS: 126 11:20:07 -52.529041 0.7153 BFGS: 127 11:20:07 -53.358587 0.6219 BFGS: 128 11:20:07 -52.552864 0.7180 BFGS: 129 11:20:07 -52.563233 0.7187 BFGS: 130 11:20:07 -53.301802 0.5594 BFGS: 131 11:20:07 -53.332606 0.5874 BFGS: 132 11:20:07 -52.527048 0.7152 BFGS: 133 11:20:07 -52.568109 0.7202 BFGS: 134 11:20:08 -53.298574 0.5532 BFGS: 135 11:20:08 -53.328790 0.5809 BFGS: 136 11:20:08 -52.532050 0.7169 BFGS: 137 11:20:08 -53.358307 0.6191 BFGS: 138 11:20:08 -52.554485 0.7199 BFGS: 139 11:20:08 -52.564366 0.7210 BFGS: 140 11:20:08 -53.304244 0.5582 BFGS: 141 11:20:08 -53.332947 0.5866 BFGS: 142 11:20:08 -52.530590 0.7161 BFGS: 143 11:20:08 -53.361051 0.6229 BFGS: 144 11:20:08 -52.552160 0.7197 BFGS: 145 11:20:08 -52.561718 0.7212 BFGS: 146 11:20:08 -53.308411 0.5619 BFGS: 147 11:20:08 -53.336093 0.5911 BFGS: 148 11:20:08 -52.529208 0.7148 BFGS: 149 11:20:08 -52.567395 0.7223 BFGS: 150 11:20:08 -53.304156 0.5560 BFGS: 151 11:20:08 -53.331577 0.5847 BFGS: 152 11:20:08 -52.534904 0.7162 BFGS: 153 11:20:08 -53.358579 0.6191 BFGS: 154 11:20:09 -52.555669 0.7205 BFGS: 155 11:20:09 -52.564908 0.7223 BFGS: 156 11:20:09 -53.307487 0.5592 BFGS: 157 11:20:09 -53.334246 0.5884 BFGS: 158 11:20:09 -52.533319 0.7152 BFGS: 159 11:20:09 -53.360639 0.6222 BFGS: 160 11:20:09 -52.553677 0.7199 BFGS: 161 11:20:09 -52.562764 0.7220 BFGS: 162 11:20:09 -53.310295 0.5617 BFGS: 163 11:20:09 -53.336560 0.5916 BFGS: 164 11:20:09 -52.531807 0.7137 BFGS: 165 11:20:09 -53.362494 0.6249 BFGS: 166 11:20:09 -52.551833 0.7190 BFGS: 167 11:20:09 -52.560792 0.7214 BFGS: 168 11:20:09 -53.312770 0.5640 BFGS: 169 11:20:09 -53.338651 0.5944 BFGS: 170 11:20:09 -52.529100 0.7128 BFGS: 171 11:20:09 -52.565881 0.7231 BFGS: 172 11:20:09 -53.307855 0.5572 BFGS: 173 11:20:09 -53.333937 0.5879 BFGS: 174 11:20:09 -52.535619 0.7115 BFGS: 175 11:20:09 -53.359244 0.6203 BFGS: 176 11:20:09 -52.555278 0.7193 BFGS: 177 11:20:09 -52.564514 0.7209 BFGS: 178 11:20:09 -53.309457 0.5512 BFGS: 179 11:20:09 -53.333690 0.5810 BFGS: 180 11:20:09 -52.529770 0.7026 BFGS: 181 11:20:09 -53.361057 0.6231 BFGS: 182 11:20:09 -52.551367 0.7152 BFGS: 183 11:20:09 -52.561387 0.7190 BFGS: 184 11:20:09 -53.307941 0.5380 BFGS: 185 11:20:09 -53.333335 0.5759 BFGS: 186 11:20:09 -52.524455 0.6923 BFGS: 187 11:20:09 -53.362827 0.6265 BFGS: 188 11:20:09 -52.547720 0.7108 BFGS: 189 11:20:09 -52.558515 0.7167 BFGS: 190 11:20:09 -53.305293 0.5214 BFGS: 191 11:20:09 -53.332649 0.5683 BFGS: 192 11:20:09 -52.521747 0.6925 BFGS: 193 11:20:09 -52.567112 0.7213 BFGS: 194 11:20:09 -53.297050 0.5036 BFGS: 195 11:20:09 -53.324436 0.5518 BFGS: 196 11:20:09 -52.529852 0.6965 BFGS: 197 11:20:09 -53.355101 0.6098 BFGS: 198 11:20:09 -52.555273 0.7140 BFGS: 199 11:20:09 -53.363596 0.6265 BFGS: 200 11:20:09 -52.561536 0.7176 BFGS: 201 11:20:09 -52.564438 0.7191 BFGS: 202 11:20:09 -53.296505 0.5015 BFGS: 203 11:20:09 -53.324802 0.5513 BFGS: 204 11:20:09 -52.525545 0.6937 BFGS: 205 11:20:09 -53.356901 0.6131 BFGS: 206 11:20:09 -52.552100 0.7117 BFGS: 207 11:20:09 -52.564333 0.7190 BFGS: 208 11:20:09 -53.294551 0.4939 BFGS: 209 11:20:09 -53.323540 0.5472 BFGS: 210 11:20:09 -52.524467 0.6910 BFGS: 211 11:20:09 -53.356431 0.6122 BFGS: 212 11:20:09 -52.551946 0.7107 BFGS: 213 11:20:09 -52.564573 0.7187 BFGS: 214 11:20:09 -53.292759 0.4883 BFGS: 215 11:20:09 -53.322291 0.5437 BFGS: 216 11:20:09 -52.523869 0.6890 BFGS: 217 11:20:09 -53.355787 0.6110 BFGS: 218 11:20:09 -52.552134 0.7100 BFGS: 219 11:20:09 -52.565087 0.7185 BFGS: 220 11:20:09 -53.290975 0.4831 BFGS: 221 11:20:09 -53.320968 0.5402 BFGS: 222 11:20:09 -52.523659 0.6874 BFGS: 223 11:20:09 -53.354949 0.6094 BFGS: 224 11:20:09 -52.552636 0.7096 BFGS: 225 11:20:09 -53.364492 0.6295 BFGS: 226 11:20:09 -52.559759 0.7143 BFGS: 227 11:20:10 -52.563049 0.7165 BFGS: 228 11:20:10 -53.290413 0.4794 BFGS: 229 11:20:10 -53.321264 0.5398 BFGS: 230 11:20:10 -52.520338 0.6826 BFGS: 231 11:20:10 -53.356345 0.6127 BFGS: 232 11:20:10 -52.550228 0.7068 BFGS: 233 11:20:10 -52.563895 0.7168 BFGS: 234 11:20:10 -53.288294 0.4722 BFGS: 235 11:20:10 -53.319599 0.5351 BFGS: 236 11:20:10 -52.520577 0.6812 BFGS: 237 11:20:10 -53.355096 0.6101 BFGS: 238 11:20:10 -52.551218 0.7068 BFGS: 239 11:20:10 -53.365078 0.6316 BFGS: 240 11:20:10 -52.558741 0.7125 BFGS: 241 11:20:10 -52.562206 0.7150 BFGS: 242 11:20:10 -53.287354 0.4672 BFGS: 243 11:20:10 -53.319573 0.5336 BFGS: 244 11:20:10 -52.517569 0.6765 BFGS: 245 11:20:10 -53.356159 0.6125 BFGS: 246 11:20:10 -52.549185 0.7043 BFGS: 247 11:20:10 -52.563578 0.7158 BFGS: 248 11:20:10 -53.285071 0.4650 BFGS: 249 11:20:10 -53.317628 0.5282 BFGS: 250 11:20:11 -52.518454 0.6758 BFGS: 251 11:20:11 -53.354474 0.6089 BFGS: 252 11:20:11 -52.550776 0.7049 BFGS: 253 11:20:11 -53.364837 0.6318 BFGS: 254 11:20:11 -52.558693 0.7114 BFGS: 255 11:20:11 -52.562327 0.7144 BFGS: 256 11:20:11 -53.284019 0.4733 BFGS: 257 11:20:11 -53.317392 0.5260 BFGS: 258 11:20:11 -52.515994 0.6715 BFGS: 259 11:20:11 -53.355182 0.6104 BFGS: 260 11:20:11 -52.549239 0.7027 BFGS: 261 11:20:11 -53.365808 0.6342 BFGS: 262 11:20:11 -52.557376 0.7099 BFGS: 263 11:20:11 -52.561106 0.7131 BFGS: 264 11:20:11 -53.282454 0.4831 BFGS: 265 11:20:11 -53.316852 0.5226 BFGS: 266 11:20:11 -52.513478 0.6669 BFGS: 267 11:20:11 -53.355712 0.6114 BFGS: 268 11:20:11 -52.547812 0.7007 BFGS: 269 11:20:12 -52.563312 0.7148 BFGS: 270 11:20:12 -53.279928 0.4839 BFGS: 271 11:20:12 -53.314475 0.5162 BFGS: 272 11:20:12 -52.515359 0.6674 BFGS: 273 11:20:12 -53.353360 0.6060 BFGS: 274 11:20:12 -52.550328 0.7023 BFGS: 275 11:20:12 -53.364277 0.6311 BFGS: 276 11:20:12 -52.558853 0.7103 BFGS: 277 11:20:12 -52.562742 0.7138 BFGS: 278 11:20:12 -53.278789 0.4909 BFGS: 279 11:20:12 -53.313966 0.5134 BFGS: 280 11:20:12 -52.513786 0.6641 BFGS: 281 11:20:12 -53.353541 0.6063 BFGS: 282 11:20:12 -52.549564 0.7009 BFGS: 283 11:20:12 -53.364638 0.6321 BFGS: 284 11:20:12 -52.558275 0.7094 BFGS: 285 11:20:12 -52.562242 0.7132 BFGS: 286 11:20:12 -53.277151 0.4989 BFGS: 287 11:20:12 -53.313142 0.5095 BFGS: 288 11:20:12 -52.512232 0.6606 BFGS: 289 11:20:12 -53.353505 0.6059 BFGS: 290 11:20:12 -52.548970 0.6996 BFGS: 291 11:20:12 -53.364809 0.6327 BFGS: 292 11:20:12 -52.557898 0.7087 BFGS: 293 11:20:12 -52.561956 0.7127 BFGS: 294 11:20:12 -53.275373 0.5068 BFGS: 295 11:20:12 -53.312184 0.5052 BFGS: 296 11:20:12 -52.510879 0.6599 BFGS: 297 11:20:12 -53.353306 0.6052 BFGS: 298 11:20:12 -52.548590 0.6986 BFGS: 299 11:20:12 -53.364802 0.6327 BFGS: 300 11:20:12 -52.557733 0.7083 BFGS: 301 11:20:12 -52.561879 0.7125 BFGS: 302 11:20:12 -53.273541 0.5144 BFGS: 303 11:20:13 -53.311136 0.5007 BFGS: 304 11:20:13 -52.509768 0.6657 BFGS: 305 11:20:13 -53.352956 0.6040 BFGS: 306 11:20:13 -52.548432 0.6978 BFGS: 307 11:20:13 -53.364622 0.6324 BFGS: 308 11:20:13 -52.557781 0.7080 BFGS: 309 11:20:13 -52.562011 0.7125 BFGS: 310 11:20:13 -53.271698 0.5213 BFGS: 311 11:20:13 -53.310016 0.4961 BFGS: 312 11:20:13 -52.508931 0.6710 BFGS: 313 11:20:13 -53.352455 0.6025 BFGS: 314 11:20:13 -52.548505 0.6973 BFGS: 315 11:20:13 -53.364265 0.6316 BFGS: 316 11:20:13 -52.558049 0.7080 BFGS: 317 11:20:13 -52.562357 0.7126 BFGS: 318 11:20:13 -53.269869 0.5275 BFGS: 319 11:20:13 -53.308832 0.4961 BFGS: 320 11:20:13 -52.508393 0.6757 BFGS: 321 11:20:13 -53.351798 0.6006 BFGS: 322 11:20:13 -52.548824 0.6971 BFGS: 323 11:20:14 -53.363725 0.6304 BFGS: 324 11:20:14 -52.558548 0.7082 BFGS: 325 11:20:14 -53.366804 0.6379 BFGS: 326 11:20:14 -52.560946 0.7111 BFGS: 327 11:20:14 -52.562036 0.7126 BFGS: 328 11:20:14 -53.259214 0.6060 BFGS: 329 11:20:14 -53.305385 0.5378 BFGS: 330 11:20:14 -52.501333 0.7101 BFGS: 331 11:20:14 -53.352701 0.6023 BFGS: 332 11:20:14 -52.545939 0.6904 BFGS: 333 11:20:14 -53.365152 0.6345 BFGS: 334 11:20:14 -52.556394 0.7047 BFGS: 335 11:20:14 -52.561040 0.7105 BFGS: 336 11:20:14 -53.257066 0.5901 BFGS: 337 11:20:14 -53.303351 0.5288 BFGS: 338 11:20:14 -52.499202 0.7123 BFGS: 339 11:20:14 -53.351668 0.5984 BFGS: 340 11:20:14 -52.545697 0.6907 BFGS: 341 11:20:14 -53.364658 0.6325 BFGS: 342 11:20:14 -52.556589 0.7050 BFGS: 343 11:20:14 -52.561423 0.7112 BFGS: 344 11:20:14 -53.255131 0.5859 BFGS: 345 11:20:14 -53.301830 0.5265 BFGS: 346 11:20:14 -52.498782 0.7124 BFGS: 347 11:20:14 -53.350620 0.5952 BFGS: 348 11:20:14 -52.546323 0.6911 BFGS: 349 11:20:14 -53.363774 0.6301 BFGS: 350 11:20:14 -52.557445 0.7058 BFGS: 351 11:20:14 -52.562371 0.7121 BFGS: 352 11:20:14 -53.253991 0.5832 BFGS: 353 11:20:14 -53.300704 0.5247 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-53.318677 0.5264 BFGS: 9665 11:21:32 -53.343661 0.5754 BFGS: 9666 11:21:32 -52.524142 0.6530 BFGS: 9667 11:21:32 -53.367243 0.6497 BFGS: 9668 11:21:32 -52.545857 0.6742 BFGS: 9669 11:21:32 -52.555068 0.6914 BFGS: 9670 11:21:32 -53.318679 0.5271 BFGS: 9671 11:21:32 -53.343758 0.5758 BFGS: 9672 11:21:32 -52.523848 0.6535 BFGS: 9673 11:21:32 -53.367392 0.6503 BFGS: 9674 11:21:32 -52.545634 0.6739 BFGS: 9675 11:21:32 -52.554873 0.6911 BFGS: 9676 11:21:32 -53.318664 0.5279 BFGS: 9677 11:21:32 -53.343852 0.5762 BFGS: 9678 11:21:32 -52.523530 0.6540 BFGS: 9679 11:21:32 -53.367547 0.6508 BFGS: 9680 11:21:32 -52.545397 0.6735 BFGS: 9681 11:21:32 -52.554668 0.6909 BFGS: 9682 11:21:32 -53.318631 0.5286 BFGS: 9683 11:21:32 -53.343942 0.5766 BFGS: 9684 11:21:32 -52.523186 0.6545 BFGS: 9685 11:21:32 -52.561618 0.6999 BFGS: 9686 11:21:32 -53.312723 0.5324 BFGS: 9687 11:21:32 -53.338245 0.5614 BFGS: 9688 11:21:32 -52.530318 0.6468 BFGS: 9689 11:21:32 -53.362223 0.6356 BFGS: 9690 11:21:32 -52.551968 0.6844 BFGS: 9691 11:21:32 -52.561202 0.7020 BFGS: 9692 11:21:32 -53.312833 0.5372 BFGS: 9693 11:21:32 -53.338633 0.5600 BFGS: 9694 11:21:32 -52.529457 0.6480 BFGS: 9695 11:21:32 -53.362694 0.6364 BFGS: 9696 11:21:32 -52.551281 0.6838 BFGS: 9697 11:21:32 -52.560588 0.7016 BFGS: 9698 11:21:32 -53.313052 0.5377 BFGS: 9699 11:21:32 -53.339001 0.5610 BFGS: 9700 11:21:32 -52.528652 0.6488 BFGS: 9701 11:21:32 -53.363161 0.6375 BFGS: 9702 11:21:32 -52.550622 0.6830 BFGS: 9703 11:21:32 -52.559988 0.7008 BFGS: 9704 11:21:32 -53.313195 0.5382 BFGS: 9705 11:21:32 -53.339336 0.5621 BFGS: 9706 11:21:32 -52.527818 0.6496 BFGS: 9707 11:21:32 -53.363615 0.6388 BFGS: 9708 11:21:32 -52.549959 0.6820 BFGS: 9709 11:21:32 -52.559394 0.7000 BFGS: 9710 11:21:32 -53.313280 0.5389 BFGS: 9711 11:21:32 -53.339645 0.5632 BFGS: 9712 11:21:32 -52.526964 0.6506 BFGS: 9713 11:21:32 -53.364060 0.6402 BFGS: 9714 11:21:32 -52.549293 0.6810 BFGS: 9715 11:21:32 -52.558806 0.6991 BFGS: 9716 11:21:32 -53.313311 0.5397 BFGS: 9717 11:21:32 -53.339928 0.5644 BFGS: 9718 11:21:32 -52.526088 0.6516 BFGS: 9719 11:21:32 -53.364499 0.6416 BFGS: 9720 11:21:32 -52.548623 0.6799 BFGS: 9721 11:21:32 -52.558221 0.6981 BFGS: 9722 11:21:32 -53.313289 0.5407 BFGS: 9723 11:21:32 -53.340188 0.5656 BFGS: 9724 11:21:32 -52.525190 0.6526 BFGS: 9725 11:21:32 -53.364931 0.6431 BFGS: 9726 11:21:32 -52.547948 0.6787 BFGS: 9727 11:21:32 -52.557639 0.6971 BFGS: 9728 11:21:32 -53.313215 0.5418 BFGS: 9729 11:21:32 -53.340424 0.5668 BFGS: 9730 11:21:32 -52.524266 0.6537 BFGS: 9731 11:21:32 -53.365356 0.6446 BFGS: 9732 11:21:32 -52.547267 0.6775 BFGS: 9733 11:21:32 -52.557058 0.6961 BFGS: 9734 11:21:32 -53.313087 0.5430 BFGS: 9735 11:21:32 -53.340637 0.5681 BFGS: 9736 11:21:32 -52.523317 0.6548 BFGS: 9737 11:21:32 -53.365776 0.6461 BFGS: 9738 11:21:32 -52.546579 0.6762 BFGS: 9739 11:21:32 -52.556478 0.6950 BFGS: 9740 11:21:32 -53.312905 0.5442 BFGS: 9741 11:21:32 -53.340826 0.5694 BFGS: 9742 11:21:32 -52.522341 0.6560 BFGS: 9743 11:21:32 -53.366190 0.6475 BFGS: 9744 11:21:32 -52.545884 0.6748 BFGS: 9745 11:21:32 -52.555899 0.6938 BFGS: 9746 11:21:32 -53.312671 0.5456 BFGS: 9747 11:21:32 -53.340993 0.5707 BFGS: 9748 11:21:32 -52.521340 0.6571 BFGS: 9749 11:21:32 -53.366597 0.6490 BFGS: 9750 11:21:32 -52.545183 0.6734 BFGS: 9751 11:21:32 -52.555321 0.6926 BFGS: 9752 11:21:32 -53.312388 0.5470 BFGS: 9753 11:21:32 -53.341137 0.5721 BFGS: 9754 11:21:32 -52.520316 0.6583 BFGS: 9755 11:21:32 -53.367000 0.6505 BFGS: 9756 11:21:32 -52.544475 0.6719 BFGS: 9757 11:21:32 -52.554742 0.6914 BFGS: 9758 11:21:32 -53.312062 0.5484 BFGS: 9759 11:21:32 -53.341261 0.5735 BFGS: 9760 11:21:32 -52.519273 0.6595 BFGS: 9761 11:21:32 -53.367398 0.6519 BFGS: 9762 11:21:32 -52.543762 0.6704 BFGS: 9763 11:21:32 -52.554163 0.6901 BFGS: 9764 11:21:32 -53.311705 0.5498 BFGS: 9765 11:21:32 -53.341367 0.5750 BFGS: 9766 11:21:32 -52.518217 0.6607 BFGS: 9767 11:21:32 -53.367793 0.6533 BFGS: 9768 11:21:32 -52.543045 0.6688 BFGS: 9769 11:21:32 -52.553582 0.6888 BFGS: 9770 11:21:32 -53.311334 0.5510 BFGS: 9771 11:21:32 -53.341461 0.5766 BFGS: 9772 11:21:32 -52.517157 0.6619 BFGS: 9773 11:21:32 -52.561024 0.6992 BFGS: 9774 11:21:32 -53.305739 0.5328 BFGS: 9775 11:21:32 -53.334828 0.5548 BFGS: 9776 11:21:32 -52.526154 0.6498 BFGS: 9777 11:21:32 -53.362084 0.6348 BFGS: 9778 11:21:32 -52.550362 0.6828 BFGS: 9779 11:21:32 -53.368628 0.6536 BFGS: 9780 11:21:32 -52.556120 0.6945 BFGS: 9781 11:21:32 -53.370249 0.6584 BFGS: 9782 11:21:32 -52.557550 0.6975 BFGS: 9783 11:21:32 -52.558184 0.6986 BFGS: 9784 11:21:32 -53.312243 0.5117 BFGS: 9785 11:21:32 -53.340896 0.5775 BFGS: 9786 11:21:32 -52.522823 0.6440 BFGS: 9787 11:21:32 -53.366032 0.6493 BFGS: 9788 11:21:32 -52.546872 0.6775 BFGS: 9789 11:21:32 -52.556574 0.6933 BFGS: 9790 11:21:32 -53.306783 0.4847 BFGS: 9791 11:21:32 -53.339239 0.5706 BFGS: 9792 11:21:32 -52.518588 0.6327 BFGS: 9793 11:21:32 -53.366746 0.6468 BFGS: 9794 11:21:32 -52.544362 0.6747 BFGS: 9795 11:21:32 -52.554898 0.6929 BFGS: 9796 11:21:32 -53.308251 0.5067 BFGS: 9797 11:21:32 -53.339248 0.5671 BFGS: 9798 11:21:32 -52.517152 0.6315 BFGS: 9799 11:21:32 -53.367352 0.6479 BFGS: 9800 11:21:32 -52.543243 0.6729 BFGS: 9801 11:21:32 -52.553980 0.6916 BFGS: 9802 11:21:32 -53.308643 0.5136 BFGS: 9803 11:21:32 -53.339556 0.5675 BFGS: 9804 11:21:32 -52.516300 0.6369 BFGS: 9805 11:21:32 -53.367814 0.6491 BFGS: 9806 11:21:32 -52.542492 0.6713 BFGS: 9807 11:21:32 -52.553325 0.6904 BFGS: 9808 11:21:32 -53.309077 0.5197 BFGS: 9809 11:21:32 -53.339919 0.5687 BFGS: 9810 11:21:32 -52.515685 0.6412 BFGS: 9811 11:21:32 -53.368213 0.6505 BFGS: 9812 11:21:32 -52.541912 0.6699 BFGS: 9813 11:21:32 -52.552792 0.6893 BFGS: 9814 11:21:32 -53.309458 0.5233 BFGS: 9815 11:21:32 -53.340267 0.5700 BFGS: 9816 11:21:32 -52.515213 0.6448 BFGS: 9817 11:21:32 -53.368556 0.6519 BFGS: 9818 11:21:32 -52.541444 0.6687 BFGS: 9819 11:21:32 -52.552350 0.6882 BFGS: 9820 11:21:32 -53.309802 0.5261 BFGS: 9821 11:21:32 -53.340587 0.5712 BFGS: 9822 11:21:32 -52.514813 0.6478 BFGS: 9823 11:21:32 -52.560328 0.7012 BFGS: 9824 11:21:32 -53.303154 0.5266 BFGS: 9825 11:21:32 -53.334144 0.5515 BFGS: 9826 11:21:32 -52.523181 0.6419 BFGS: 9827 11:21:32 -53.362772 0.6342 BFGS: 9828 11:21:32 -52.548731 0.6817 BFGS: 9829 11:21:32 -52.559501 0.7013 BFGS: 9830 11:21:32 -53.304073 0.5379 BFGS: 9831 11:21:32 -53.335062 0.5547 BFGS: 9832 11:21:32 -52.521991 0.6424 BFGS: 9833 11:21:32 -53.363604 0.6373 BFGS: 9834 11:21:32 -52.547661 0.6795 BFGS: 9835 11:21:32 -52.558462 0.6990 BFGS: 9836 11:21:32 -53.304905 0.5356 BFGS: 9837 11:21:32 -53.335767 0.5567 BFGS: 9838 11:21:32 -52.521182 0.6449 BFGS: 9839 11:21:32 -53.364229 0.6391 BFGS: 9840 11:21:32 -52.546878 0.6779 BFGS: 9841 11:21:32 -52.557692 0.6975 BFGS: 9842 11:21:32 -53.305554 0.5364 BFGS: 9843 11:21:32 -53.336395 0.5587 BFGS: 9844 11:21:32 -52.520397 0.6467 BFGS: 9845 11:21:32 -53.364808 0.6410 BFGS: 9846 11:21:32 -52.546141 0.6764 BFGS: 9847 11:21:32 -52.556973 0.6961 BFGS: 9848 11:21:32 -53.306149 0.5363 BFGS: 9849 11:21:32 -53.336947 0.5604 BFGS: 9850 11:21:32 -52.519708 0.6484 BFGS: 9851 11:21:32 -53.365321 0.6426 BFGS: 9852 11:21:32 -52.545489 0.6752 BFGS: 9853 11:21:32 -52.556336 0.6949 BFGS: 9854 11:21:32 -53.306668 0.5365 BFGS: 9855 11:21:32 -53.337442 0.5620 BFGS: 9856 11:21:32 -52.519072 0.6498 BFGS: 9857 11:21:32 -53.365791 0.6441 BFGS: 9858 11:21:32 -52.544891 0.6740 BFGS: 9859 11:21:32 -52.555752 0.6939 BFGS: 9860 11:21:32 -53.307133 0.5365 BFGS: 9861 11:21:32 -53.337886 0.5633 BFGS: 9862 11:21:32 -52.518485 0.6511 BFGS: 9863 11:21:32 -53.366220 0.6454 BFGS: 9864 11:21:32 -52.544342 0.6730 BFGS: 9865 11:21:32 -52.555217 0.6929 BFGS: 9866 11:21:32 -53.307548 0.5365 BFGS: 9867 11:21:33 -53.338289 0.5646 BFGS: 9868 11:21:33 -52.517938 0.6522 BFGS: 9869 11:21:33 -53.366616 0.6466 BFGS: 9870 11:21:33 -52.543833 0.6720 BFGS: 9871 11:21:33 -52.554723 0.6919 BFGS: 9872 11:21:33 -53.307922 0.5364 BFGS: 9873 11:21:33 -53.338655 0.5658 BFGS: 9874 11:21:33 -52.517427 0.6532 BFGS: 9875 11:21:33 -53.366982 0.6478 BFGS: 9876 11:21:33 -52.543360 0.6711 BFGS: 9877 11:21:33 -52.554265 0.6911 BFGS: 9878 11:21:33 -53.308259 0.5364 BFGS: 9879 11:21:33 -53.338989 0.5669 BFGS: 9880 11:21:33 -52.516946 0.6541 BFGS: 9881 11:21:33 -53.367322 0.6489 BFGS: 9882 11:21:33 -52.542919 0.6703 BFGS: 9883 11:21:33 -52.553838 0.6903 BFGS: 9884 11:21:33 -53.308566 0.5363 BFGS: 9885 11:21:33 -53.339296 0.5679 BFGS: 9886 11:21:33 -52.516494 0.6549 BFGS: 9887 11:21:33 -53.367639 0.6499 BFGS: 9888 11:21:33 -52.542505 0.6695 BFGS: 9889 11:21:33 -52.553439 0.6895 BFGS: 9890 11:21:33 -53.308846 0.5362 BFGS: 9891 11:21:33 -53.339579 0.5688 BFGS: 9892 11:21:33 -52.516066 0.6556 BFGS: 9893 11:21:33 -53.367935 0.6508 BFGS: 9894 11:21:33 -52.542117 0.6688 BFGS: 9895 11:21:33 -52.553066 0.6889 BFGS: 9896 11:21:33 -53.309103 0.5361 BFGS: 9897 11:21:33 -53.339840 0.5697 BFGS: 9898 11:21:33 -52.515662 0.6562 BFGS: 9899 11:21:33 -53.368213 0.6517 BFGS: 9900 11:21:33 -52.541751 0.6681 BFGS: 9901 11:21:33 -52.552715 0.6882 BFGS: 9902 11:21:33 -53.309341 0.5360 BFGS: 9903 11:21:33 -53.340083 0.5705 BFGS: 9904 11:21:33 -52.515279 0.6568 BFGS: 9905 11:21:33 -53.368474 0.6525 BFGS: 9906 11:21:33 -52.541406 0.6675 BFGS: 9907 11:21:33 -52.552384 0.6876 BFGS: 9908 11:21:33 -53.309561 0.5358 BFGS: 9909 11:21:33 -53.340309 0.5712 BFGS: 9910 11:21:33 -52.514916 0.6574 BFGS: 9911 11:21:33 -53.368720 0.6533 BFGS: 9912 11:21:33 -52.541080 0.6669 BFGS: 9913 11:21:33 -52.552073 0.6870 BFGS: 9914 11:21:33 -53.309766 0.5356 BFGS: 9915 11:21:33 -53.340520 0.5719 BFGS: 9916 11:21:33 -52.514572 0.6579 BFGS: 9917 11:21:33 -53.368953 0.6541 BFGS: 9918 11:21:33 -52.540772 0.6663 BFGS: 9919 11:21:33 -52.551778 0.6865 BFGS: 9920 11:21:33 -53.309958 0.5355 BFGS: 9921 11:21:33 -53.340719 0.5726 BFGS: 9922 11:21:33 -52.514245 0.6583 BFGS: 9923 11:21:33 -52.559989 0.7012 BFGS: 9924 11:21:33 -53.302812 0.5319 BFGS: 9925 11:21:33 -53.333822 0.5477 BFGS: 9926 11:21:33 -52.522884 0.6506 BFGS: 9927 11:21:33 -53.362736 0.6338 BFGS: 9928 11:21:33 -52.548559 0.6814 BFGS: 9929 11:21:33 -53.369627 0.6553 BFGS: 9930 11:21:33 -52.554653 0.6927 BFGS: 9931 11:21:33 -52.557352 0.6977 BFGS: 9932 11:21:33 -53.306487 0.5547 BFGS: 9933 11:21:33 -53.337842 0.5724 BFGS: 9934 11:21:33 -52.517826 0.6461 BFGS: 9935 11:21:33 -53.366586 0.6507 BFGS: 9936 11:21:33 -52.543744 0.6701 BFGS: 9937 11:21:33 -52.554709 0.6905 BFGS: 9938 11:21:33 -53.305397 0.5239 BFGS: 9939 11:21:33 -53.337213 0.5573 BFGS: 9940 11:21:33 -52.516710 0.6578 BFGS: 9941 11:21:33 -53.366581 0.6457 BFGS: 9942 11:21:33 -52.543316 0.6714 BFGS: 9943 11:21:33 -52.554536 0.6920 BFGS: 9944 11:21:33 -53.306607 0.5397 BFGS: 9945 11:21:33 -53.338111 0.5654 BFGS: 9946 11:21:33 -52.515795 0.6536 BFGS: 9947 11:21:33 -53.367368 0.6499 BFGS: 9948 11:21:33 -52.542402 0.6691 BFGS: 9949 11:21:33 -52.553586 0.6897 BFGS: 9950 11:21:33 -53.306737 0.5326 BFGS: 9951 11:21:33 -53.338259 0.5626 BFGS: 9952 11:21:33 -52.515392 0.6568 BFGS: 9953 11:21:33 -53.367549 0.6491 BFGS: 9954 11:21:33 -52.542105 0.6692 BFGS: 9955 11:21:33 -52.553335 0.6898 BFGS: 9956 11:21:33 -53.307308 0.5365 BFGS: 9957 11:21:33 -53.338746 0.5657 BFGS: 9958 11:21:33 -52.514895 0.6560 BFGS: 9959 11:21:33 -53.367975 0.6509 BFGS: 9960 11:21:33 -52.541601 0.6681 BFGS: 9961 11:21:33 -52.552819 0.6887 BFGS: 9962 11:21:33 -53.307578 0.5342 BFGS: 9963 11:21:33 -53.338996 0.5655 BFGS: 9964 11:21:33 -52.514547 0.6572 BFGS: 9965 11:21:33 -53.368211 0.6512 BFGS: 9966 11:21:33 -52.541288 0.6677 BFGS: 9967 11:21:33 -52.552520 0.6883 BFGS: 9968 11:21:33 -53.307966 0.5350 BFGS: 9969 11:21:33 -53.339332 0.5671 BFGS: 9970 11:21:33 -52.514184 0.6573 BFGS: 9971 11:21:33 -53.368510 0.6523 BFGS: 9972 11:21:33 -52.540927 0.6671 BFGS: 9973 11:21:33 -52.552156 0.6876 BFGS: 9974 11:21:33 -53.308242 0.5341 BFGS: 9975 11:21:33 -53.339578 0.5675 BFGS: 9976 11:21:33 -52.513881 0.6579 BFGS: 9977 11:21:33 -53.368737 0.6528 BFGS: 9978 11:21:33 -52.540640 0.6666 BFGS: 9979 11:21:33 -52.551874 0.6872 BFGS: 9980 11:21:33 -53.308541 0.5342 BFGS: 9981 11:21:33 -53.339839 0.5685 BFGS: 9982 11:21:33 -52.513590 0.6581 BFGS: 9983 11:21:33 -53.368973 0.6536 BFGS: 9984 11:21:33 -52.540351 0.6661 BFGS: 9985 11:21:33 -52.551585 0.6867 BFGS: 9986 11:21:33 -53.308790 0.5337 BFGS: 9987 11:21:33 -53.340059 0.5691 BFGS: 9988 11:21:33 -52.513330 0.6585 BFGS: 9989 11:21:33 -53.369175 0.6542 BFGS: 9990 11:21:33 -52.540100 0.6657 BFGS: 9991 11:21:33 -52.551336 0.6863 BFGS: 9992 11:21:33 -53.309037 0.5335 BFGS: 9993 11:21:33 -53.340273 0.5698 BFGS: 9994 11:21:33 -52.513087 0.6588 BFGS: 9995 11:21:33 -52.559777 0.7020 BFGS: 9996 11:21:33 -53.301626 0.5341 BFGS: 9997 11:21:33 -53.333273 0.5448 BFGS: 9998 11:21:33 -52.521836 0.6502 BFGS: 9999 11:21:33 -53.362823 0.6336 BFGS: 10000 11:21:33 -52.548059 0.6811 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.5568850974949234 eV/Angstrom Maximum stress component: 0.03962398632464108 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.69224325 0.25 0.0131708 ] [0.30775675 0.75 0.9868292 ] [0.87079655 0.25 0.67126185] [0.12920345 0.75 0.32873815] [0.42623092 0.25 0.78822575] [0.57376908 0.75 0.21177425] [0.03502773 0.25 0.14790702] [0.96497227 0.75 0.85209298] [0.27065789 0.25 0.49731578] [0.72934211 0.75 0.50268422]] cellpar = Cell([[5.5432076995351425, 4.361933528245472e-17, -0.04262948981603246], [8.528389231481136e-17, 3.3437776358371574, -7.607260812308426e-17], [1.7105343532593282, -1.5740902265996192e-16, 8.299498841294804]]) forces = [[ 4.55339226e-01 6.81660684e-18 -1.60811760e-01] [-4.55339226e-01 -6.81660684e-18 1.60811760e-01] [-5.50598418e-01 3.60696700e-18 -3.82021572e-01] [ 5.50598418e-01 -3.60696700e-18 3.82021572e-01] [ 5.56885097e-01 -2.59849277e-18 3.35318391e-01] [-5.56885097e-01 2.59849277e-18 -3.35318391e-01] [-3.84872079e-01 -6.32878401e-18 1.63513820e-01] [ 3.84872079e-01 6.32878401e-18 -1.63513820e-01] [-6.16111130e-03 6.13501102e-19 -3.21575680e-02] [ 6.16111130e-03 -6.13501102e-19 3.21575680e-02]] stress = [-3.96239863e-02 -2.37893089e-03 -7.34792565e-03 5.36514402e-20 -4.85401850e-04 9.92119944e-19] energy per atom = -5.254805877451705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0