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 13:40:26 -47.444537 7.6602 BFGS: 1 13:40:26 -48.450618 6.3516 BFGS: 2 13:40:26 -49.289456 5.1354 BFGS: 3 13:40:26 -49.985940 3.9851 BFGS: 4 13:40:26 -50.554691 2.8888 BFGS: 5 13:40:26 -51.004262 1.8456 BFGS: 6 13:40:26 -51.339875 1.1408 BFGS: 7 13:40:26 -51.566071 1.0200 BFGS: 8 13:40:26 -51.684691 0.8610 BFGS: 9 13:40:26 -51.748044 0.8444 BFGS: 10 13:40:26 -52.515720 1.7077 BFGS: 11 13:40:26 -52.576342 1.6989 BFGS: 12 13:40:26 -52.674819 1.4795 BFGS: 13 13:40:26 -52.767717 1.2334 BFGS: 14 13:40:26 -52.850021 1.0762 BFGS: 15 13:40:26 -52.919727 1.0126 BFGS: 16 13:40:26 -52.977419 0.9211 BFGS: 17 13:40:26 -53.024329 0.9170 BFGS: 18 13:40:26 -53.060612 0.7499 BFGS: 19 13:40:26 -53.081148 0.4523 BFGS: 20 13:40:26 -53.089799 0.4557 BFGS: 21 13:40:26 -53.095280 0.5657 BFGS: 22 13:40:26 -53.099351 0.6427 BFGS: 23 13:40:26 -53.105444 0.7181 BFGS: 24 13:40:26 -53.111013 0.7262 BFGS: 25 13:40:26 -53.116573 0.6738 BFGS: 26 13:40:26 -53.123524 0.5883 BFGS: 27 13:40:26 -53.133389 0.5257 BFGS: 28 13:40:26 -53.149456 0.5325 BFGS: 29 13:40:26 -53.177403 0.5704 BFGS: 30 13:40:26 -53.219830 0.6403 BFGS: 31 13:40:26 -52.527835 0.8294 BFGS: 32 13:40:26 -52.584578 0.8317 BFGS: 33 13:40:26 -53.197199 0.5673 BFGS: 34 13:40:26 -53.213894 0.5617 BFGS: 35 13:40:26 -52.556663 0.7808 BFGS: 36 13:40:26 -53.237970 0.5988 BFGS: 37 13:40:26 -52.596366 0.7906 BFGS: 38 13:40:26 -53.246439 0.6025 BFGS: 39 13:40:26 -52.607086 0.7935 BFGS: 40 13:40:26 -52.610908 0.7904 BFGS: 41 13:40:26 -53.239942 0.5573 BFGS: 42 13:40:26 -53.246844 0.5577 BFGS: 43 13:40:26 -53.257842 0.5976 BFGS: 44 13:40:26 -52.584686 0.8005 BFGS: 45 13:40:26 -52.607340 0.7848 BFGS: 46 13:40:26 -53.245265 0.5548 BFGS: 47 13:40:26 -53.256275 0.5531 BFGS: 48 13:40:26 -52.573390 0.8046 BFGS: 49 13:40:26 -52.622410 0.7799 BFGS: 50 13:40:26 -53.224422 0.5519 BFGS: 51 13:40:26 -53.249450 0.5443 BFGS: 52 13:40:26 -52.585310 0.8044 BFGS: 53 13:40:26 -53.267535 0.5443 BFGS: 54 13:40:26 -52.621018 0.7921 BFGS: 55 13:40:26 -53.272329 0.5459 BFGS: 56 13:40:26 -53.274902 0.5465 BFGS: 57 13:40:26 -52.586838 0.8414 BFGS: 58 13:40:26 -52.609735 0.8137 BFGS: 59 13:40:26 -53.239392 0.5320 BFGS: 60 13:40:26 -53.273977 0.5390 BFGS: 61 13:40:26 -52.584248 0.8349 BFGS: 62 13:40:26 -52.613227 0.8091 BFGS: 63 13:40:26 -53.237242 0.5246 BFGS: 64 13:40:26 -53.272160 0.5316 BFGS: 65 13:40:26 -52.583203 0.8282 BFGS: 66 13:40:26 -52.616825 0.8055 BFGS: 67 13:40:26 -53.234239 0.5155 BFGS: 68 13:40:26 -53.269679 0.5230 BFGS: 69 13:40:26 -52.583759 0.8214 BFGS: 70 13:40:26 -53.299773 0.5267 BFGS: 71 13:40:26 -52.605324 0.8085 BFGS: 72 13:40:26 -53.307406 0.5272 BFGS: 73 13:40:26 -52.610632 0.8057 BFGS: 74 13:40:26 -53.309842 0.5262 BFGS: 75 13:40:26 -53.310957 0.5251 BFGS: 76 13:40:26 -53.356010 0.7263 BFGS: 77 13:40:26 -53.367606 0.9101 BFGS: 78 13:40:26 -53.376002 1.0513 BFGS: 79 13:40:26 -53.395494 1.3175 BFGS: 80 13:40:26 -53.418038 1.5032 BFGS: 81 13:40:26 -53.451279 1.5529 BFGS: 82 13:40:26 -53.500902 1.5292 BFGS: 83 13:40:26 -51.929112 1.0101 BFGS: 84 13:40:26 -51.991537 0.8038 BFGS: 85 13:40:26 -52.089096 0.7998 BFGS: 86 13:40:26 -52.196075 0.7222 BFGS: 87 13:40:26 -52.272296 0.6936 BFGS: 88 13:40:26 -52.335401 0.7242 BFGS: 89 13:40:26 -52.389569 0.7513 BFGS: 90 13:40:26 -52.435581 0.7667 BFGS: 91 13:40:26 -52.472606 0.7501 BFGS: 92 13:40:26 -52.497607 0.6802 BFGS: 93 13:40:26 -52.518769 0.5951 BFGS: 94 13:40:26 -53.259975 0.7709 BFGS: 95 13:40:26 -53.319103 0.7863 BFGS: 96 13:40:26 -52.528740 0.5863 BFGS: 97 13:40:26 -52.545616 0.6222 BFGS: 98 13:40:26 -53.248451 0.5831 BFGS: 99 13:40:26 -52.580772 0.6429 BFGS: 100 13:40:26 -53.307470 0.6182 BFGS: 101 13:40:26 -53.320798 0.6318 BFGS: 102 13:40:27 -52.523838 0.6687 BFGS: 103 13:40:27 -52.565530 0.6819 BFGS: 104 13:40:27 -53.275584 0.5796 BFGS: 105 13:40:27 -53.324532 0.6071 BFGS: 106 13:40:27 -52.517758 0.6906 BFGS: 107 13:40:27 -52.563736 0.6982 BFGS: 108 13:40:27 -53.286186 0.5709 BFGS: 109 13:40:27 -53.328116 0.5991 BFGS: 110 13:40:27 -52.517604 0.7005 BFGS: 111 13:40:27 -52.563333 0.7061 BFGS: 112 13:40:27 -53.290944 0.5655 BFGS: 113 13:40:27 -53.329549 0.5940 BFGS: 114 13:40:27 -52.519074 0.7060 BFGS: 115 13:40:27 -52.564235 0.7109 BFGS: 116 13:40:27 -53.292946 0.5611 BFGS: 117 13:40:27 -53.329439 0.5895 BFGS: 118 13:40:27 -52.521666 0.7098 BFGS: 119 13:40:27 -52.566167 0.7142 BFGS: 120 13:40:27 -53.293314 0.5571 BFGS: 121 13:40:27 -53.328265 0.5850 BFGS: 122 13:40:27 -52.525064 0.7127 BFGS: 123 13:40:27 -52.568882 0.7167 BFGS: 124 13:40:27 -53.292605 0.5533 BFGS: 125 13:40:27 -53.326349 0.5804 BFGS: 126 13:40:27 -52.529041 0.7153 BFGS: 127 13:40:27 -53.358587 0.6219 BFGS: 128 13:40:27 -52.552864 0.7180 BFGS: 129 13:40:27 -52.563233 0.7187 BFGS: 130 13:40:27 -53.301802 0.5594 BFGS: 131 13:40:27 -53.332606 0.5874 BFGS: 132 13:40:27 -52.527048 0.7152 BFGS: 133 13:40:27 -52.568109 0.7202 BFGS: 134 13:40:27 -53.298574 0.5532 BFGS: 135 13:40:27 -53.328790 0.5809 BFGS: 136 13:40:27 -52.532050 0.7169 BFGS: 137 13:40:27 -53.358307 0.6191 BFGS: 138 13:40:27 -52.554485 0.7199 BFGS: 139 13:40:27 -52.564366 0.7210 BFGS: 140 13:40:27 -53.304244 0.5582 BFGS: 141 13:40:27 -53.332947 0.5866 BFGS: 142 13:40:27 -52.530590 0.7161 BFGS: 143 13:40:27 -53.361051 0.6229 BFGS: 144 13:40:27 -52.552160 0.7197 BFGS: 145 13:40:27 -52.561718 0.7212 BFGS: 146 13:40:27 -53.308411 0.5619 BFGS: 147 13:40:27 -53.336093 0.5911 BFGS: 148 13:40:27 -52.529208 0.7148 BFGS: 149 13:40:27 -52.567395 0.7223 BFGS: 150 13:40:27 -53.304156 0.5560 BFGS: 151 13:40:27 -53.331577 0.5847 BFGS: 152 13:40:27 -52.534904 0.7162 BFGS: 153 13:40:27 -53.358579 0.6191 BFGS: 154 13:40:27 -52.555669 0.7205 BFGS: 155 13:40:27 -52.564908 0.7223 BFGS: 156 13:40:27 -53.307487 0.5592 BFGS: 157 13:40:27 -53.334246 0.5884 BFGS: 158 13:40:27 -52.533319 0.7152 BFGS: 159 13:40:27 -53.360639 0.6222 BFGS: 160 13:40:27 -52.553677 0.7199 BFGS: 161 13:40:27 -52.562764 0.7220 BFGS: 162 13:40:27 -53.310295 0.5617 BFGS: 163 13:40:27 -53.336560 0.5916 BFGS: 164 13:40:27 -52.531807 0.7137 BFGS: 165 13:40:27 -53.362494 0.6249 BFGS: 166 13:40:27 -52.551833 0.7190 BFGS: 167 13:40:27 -52.560792 0.7214 BFGS: 168 13:40:27 -53.312770 0.5640 BFGS: 169 13:40:27 -53.338651 0.5944 BFGS: 170 13:40:27 -52.529100 0.7128 BFGS: 171 13:40:27 -52.565881 0.7231 BFGS: 172 13:40:27 -53.307855 0.5572 BFGS: 173 13:40:27 -53.333937 0.5879 BFGS: 174 13:40:27 -52.535619 0.7115 BFGS: 175 13:40:27 -53.359244 0.6203 BFGS: 176 13:40:27 -52.555278 0.7193 BFGS: 177 13:40:27 -52.564514 0.7209 BFGS: 178 13:40:27 -53.309457 0.5512 BFGS: 179 13:40:27 -53.333690 0.5810 BFGS: 180 13:40:27 -52.529770 0.7026 BFGS: 181 13:40:27 -53.361057 0.6231 BFGS: 182 13:40:27 -52.551367 0.7152 BFGS: 183 13:40:27 -52.561387 0.7190 BFGS: 184 13:40:27 -53.307941 0.5380 BFGS: 185 13:40:27 -53.333335 0.5759 BFGS: 186 13:40:27 -52.524455 0.6923 BFGS: 187 13:40:27 -53.362827 0.6265 BFGS: 188 13:40:27 -52.547720 0.7108 BFGS: 189 13:40:27 -52.558515 0.7167 BFGS: 190 13:40:27 -53.305293 0.5214 BFGS: 191 13:40:27 -53.332649 0.5683 BFGS: 192 13:40:28 -52.521746 0.6925 BFGS: 193 13:40:28 -52.567112 0.7213 BFGS: 194 13:40:28 -53.297049 0.5036 BFGS: 195 13:40:28 -53.324436 0.5518 BFGS: 196 13:40:28 -52.529852 0.6965 BFGS: 197 13:40:28 -53.355100 0.6098 BFGS: 198 13:40:28 -52.555273 0.7141 BFGS: 199 13:40:28 -53.363596 0.6265 BFGS: 200 13:40:28 -52.561536 0.7176 BFGS: 201 13:40:28 -52.564438 0.7191 BFGS: 202 13:40:28 -53.296502 0.5015 BFGS: 203 13:40:28 -53.324801 0.5513 BFGS: 204 13:40:28 -52.525543 0.6937 BFGS: 205 13:40:28 -53.356901 0.6131 BFGS: 206 13:40:28 -52.552100 0.7117 BFGS: 207 13:40:28 -52.564333 0.7190 BFGS: 208 13:40:28 -53.294546 0.4939 BFGS: 209 13:40:28 -53.323537 0.5472 BFGS: 210 13:40:28 -52.524465 0.6910 BFGS: 211 13:40:28 -53.356430 0.6122 BFGS: 212 13:40:28 -52.551945 0.7107 BFGS: 213 13:40:28 -52.564574 0.7187 BFGS: 214 13:40:28 -53.292752 0.4883 BFGS: 215 13:40:28 -53.322288 0.5437 BFGS: 216 13:40:28 -52.523866 0.6890 BFGS: 217 13:40:28 -53.355787 0.6110 BFGS: 218 13:40:28 -52.552133 0.7100 BFGS: 219 13:40:28 -52.565088 0.7185 BFGS: 220 13:40:28 -53.290966 0.4831 BFGS: 221 13:40:28 -53.320964 0.5402 BFGS: 222 13:40:28 -52.523654 0.6874 BFGS: 223 13:40:28 -53.354948 0.6094 BFGS: 224 13:40:28 -52.552636 0.7096 BFGS: 225 13:40:28 -53.364492 0.6295 BFGS: 226 13:40:28 -52.559759 0.7144 BFGS: 227 13:40:28 -52.563049 0.7166 BFGS: 228 13:40:28 -53.290409 0.4794 BFGS: 229 13:40:28 -53.321262 0.5398 BFGS: 230 13:40:28 -52.520335 0.6826 BFGS: 231 13:40:28 -53.356344 0.6127 BFGS: 232 13:40:28 -52.550227 0.7068 BFGS: 233 13:40:28 -52.563896 0.7168 BFGS: 234 13:40:28 -53.288288 0.4722 BFGS: 235 13:40:28 -53.319597 0.5351 BFGS: 236 13:40:28 -52.520572 0.6812 BFGS: 237 13:40:28 -53.355095 0.6101 BFGS: 238 13:40:28 -52.551217 0.7068 BFGS: 239 13:40:28 -53.365079 0.6316 BFGS: 240 13:40:28 -52.558741 0.7125 BFGS: 241 13:40:28 -52.562206 0.7151 BFGS: 242 13:40:29 -53.287349 0.4672 BFGS: 243 13:40:29 -53.319571 0.5336 BFGS: 244 13:40:29 -52.517565 0.6765 BFGS: 245 13:40:29 -53.356159 0.6125 BFGS: 246 13:40:29 -52.549184 0.7043 BFGS: 247 13:40:29 -52.563578 0.7158 BFGS: 248 13:40:29 -53.285064 0.4650 BFGS: 249 13:40:29 -53.317626 0.5282 BFGS: 250 13:40:29 -52.518447 0.6758 BFGS: 251 13:40:29 -53.354474 0.6089 BFGS: 252 13:40:29 -52.550775 0.7049 BFGS: 253 13:40:29 -53.364837 0.6318 BFGS: 254 13:40:29 -52.558692 0.7114 BFGS: 255 13:40:29 -52.562326 0.7144 BFGS: 256 13:40:29 -53.284013 0.4733 BFGS: 257 13:40:29 -53.317390 0.5260 BFGS: 258 13:40:29 -52.515987 0.6715 BFGS: 259 13:40:29 -53.355182 0.6104 BFGS: 260 13:40:29 -52.549237 0.7028 BFGS: 261 13:40:29 -53.365809 0.6342 BFGS: 262 13:40:29 -52.557375 0.7099 BFGS: 263 13:40:29 -52.561106 0.7131 BFGS: 264 13:40:29 -53.282449 0.4831 BFGS: 265 13:40:29 -53.316850 0.5226 BFGS: 266 13:40:29 -52.513471 0.6669 BFGS: 267 13:40:29 -53.355711 0.6114 BFGS: 268 13:40:29 -52.547811 0.7007 BFGS: 269 13:40:29 -52.563312 0.7148 BFGS: 270 13:40:29 -53.279919 0.4839 BFGS: 271 13:40:29 -53.314471 0.5162 BFGS: 272 13:40:29 -52.515351 0.6674 BFGS: 273 13:40:29 -53.353359 0.6060 BFGS: 274 13:40:29 -52.550327 0.7023 BFGS: 275 13:40:29 -53.364276 0.6311 BFGS: 276 13:40:29 -52.558853 0.7103 BFGS: 277 13:40:29 -52.562743 0.7139 BFGS: 278 13:40:29 -53.278781 0.4909 BFGS: 279 13:40:29 -53.313962 0.5134 BFGS: 280 13:40:29 -52.513779 0.6641 BFGS: 281 13:40:29 -53.353539 0.6063 BFGS: 282 13:40:29 -52.549563 0.7009 BFGS: 283 13:40:29 -53.364637 0.6321 BFGS: 284 13:40:29 -52.558275 0.7094 BFGS: 285 13:40:29 -52.562243 0.7132 BFGS: 286 13:40:29 -53.277142 0.4989 BFGS: 287 13:40:29 -53.313137 0.5094 BFGS: 288 13:40:29 -52.512225 0.6606 BFGS: 289 13:40:29 -53.353502 0.6059 BFGS: 290 13:40:29 -52.548971 0.6997 BFGS: 291 13:40:29 -53.364806 0.6327 BFGS: 292 13:40:29 -52.557900 0.7087 BFGS: 293 13:40:29 -52.561959 0.7128 BFGS: 294 13:40:29 -53.275362 0.5068 BFGS: 295 13:40:29 -53.312177 0.5051 BFGS: 296 13:40:29 -52.510872 0.6599 BFGS: 297 13:40:29 -53.353302 0.6052 BFGS: 298 13:40:29 -52.548593 0.6986 BFGS: 299 13:40:29 -53.364798 0.6327 BFGS: 300 13:40:29 -52.557737 0.7083 BFGS: 301 13:40:29 -52.561884 0.7125 BFGS: 302 13:40:29 -53.273529 0.5144 BFGS: 303 13:40:29 -53.311127 0.5007 BFGS: 304 13:40:29 -52.509764 0.6657 BFGS: 305 13:40:29 -53.352949 0.6040 BFGS: 306 13:40:29 -52.548437 0.6978 BFGS: 307 13:40:29 -53.364616 0.6324 BFGS: 308 13:40:29 -52.557788 0.7080 BFGS: 309 13:40:29 -52.562019 0.7125 BFGS: 310 13:40:29 -53.271684 0.5213 BFGS: 311 13:40:29 -53.310005 0.4961 BFGS: 312 13:40:29 -52.508929 0.6710 BFGS: 313 13:40:29 -53.352445 0.6025 BFGS: 314 13:40:29 -52.548514 0.6973 BFGS: 315 13:40:29 -53.364256 0.6316 BFGS: 316 13:40:29 -52.558060 0.7080 BFGS: 317 13:40:29 -52.562368 0.7126 BFGS: 318 13:40:29 -53.269852 0.5275 BFGS: 319 13:40:29 -53.308818 0.4961 BFGS: 320 13:40:29 -52.508395 0.6757 BFGS: 321 13:40:29 -53.351785 0.6006 BFGS: 322 13:40:29 -52.548837 0.6971 BFGS: 323 13:40:29 -53.363712 0.6303 BFGS: 324 13:40:29 -52.558563 0.7082 BFGS: 325 13:40:29 -53.366791 0.6379 BFGS: 326 13:40:29 -52.560962 0.7112 BFGS: 327 13:40:29 -52.562051 0.7126 BFGS: 328 13:40:29 -53.259192 0.6060 BFGS: 329 13:40:29 -53.305364 0.5378 BFGS: 330 13:40:29 -52.501338 0.7101 BFGS: 331 13:40:29 -53.352682 0.6023 BFGS: 332 13:40:29 -52.545958 0.6904 BFGS: 333 13:40:29 -53.365132 0.6344 BFGS: 334 13:40:29 -52.556416 0.7047 BFGS: 335 13:40:29 -52.561063 0.7106 BFGS: 336 13:40:29 -53.257041 0.5900 BFGS: 337 13:40:29 -53.303328 0.5287 BFGS: 338 13:40:29 -52.499214 0.7123 BFGS: 339 13:40:29 -53.351643 0.5984 BFGS: 340 13:40:29 -52.545723 0.6907 BFGS: 341 13:40:29 -53.364633 0.6324 BFGS: 342 13:40:30 -52.556618 0.7050 BFGS: 343 13:40:30 -52.561452 0.7112 BFGS: 344 13:40:30 -53.255109 0.5858 BFGS: 345 13:40:30 -53.301805 0.5264 BFGS: 346 13:40:30 -52.498804 0.7124 BFGS: 347 13:40:30 -53.350591 0.5952 BFGS: 348 13:40:30 -52.546358 0.6912 BFGS: 349 13:40:30 -53.363743 0.6300 BFGS: 350 13:40:30 -52.557482 0.7058 BFGS: 351 13:40:30 -52.562408 0.7122 BFGS: 352 13:40:30 -53.253972 0.5830 BFGS: 353 13:40:30 -53.300678 0.5247 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8667 13:41:54 -53.330215 0.5281 BFGS: 8668 13:41:54 -52.515715 0.6619 BFGS: 8669 13:41:54 -53.362524 0.6338 BFGS: 8670 13:41:54 -52.545713 0.6725 BFGS: 8671 13:41:54 -52.558237 0.6948 BFGS: 8672 13:41:54 -53.296401 0.5347 BFGS: 8673 13:41:54 -53.329951 0.5269 BFGS: 8674 13:41:54 -52.516199 0.6611 BFGS: 8675 13:41:54 -53.362223 0.6327 BFGS: 8676 13:41:54 -52.546119 0.6732 BFGS: 8677 13:41:54 -52.558617 0.6955 BFGS: 8678 13:41:54 -53.296208 0.5348 BFGS: 8679 13:41:55 -53.329714 0.5258 BFGS: 8680 13:41:55 -52.516656 0.6604 BFGS: 8681 13:41:55 -53.361948 0.6317 BFGS: 8682 13:41:55 -52.546497 0.6738 BFGS: 8683 13:41:55 -52.558967 0.6961 BFGS: 8684 13:41:55 -53.296043 0.5349 BFGS: 8685 13:41:55 -53.329503 0.5249 BFGS: 8686 13:41:55 -52.517084 0.6598 BFGS: 8687 13:41:55 -53.361696 0.6308 BFGS: 8688 13:41:55 -52.546846 0.6744 BFGS: 8689 13:41:55 -52.559289 0.6967 BFGS: 8690 13:41:55 -53.295900 0.5350 BFGS: 8691 13:41:55 -53.329314 0.5241 BFGS: 8692 13:41:55 -52.517484 0.6593 BFGS: 8693 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8772 13:41:55 -53.298108 0.5330 BFGS: 8773 13:41:55 -53.330663 0.5290 BFGS: 8774 13:41:55 -52.518137 0.6584 BFGS: 8775 13:41:55 -53.362019 0.6319 BFGS: 8776 13:41:55 -52.547040 0.6748 BFGS: 8777 13:41:55 -52.559150 0.6965 BFGS: 8778 13:41:55 -53.298001 0.5331 BFGS: 8779 13:41:55 -53.330507 0.5284 BFGS: 8780 13:41:55 -52.518499 0.6579 BFGS: 8781 13:41:55 -53.361817 0.6312 BFGS: 8782 13:41:55 -52.547327 0.6753 BFGS: 8783 13:41:55 -52.559411 0.6970 BFGS: 8784 13:41:55 -53.297914 0.5331 BFGS: 8785 13:41:55 -53.330369 0.5278 BFGS: 8786 13:41:55 -52.518838 0.6574 BFGS: 8787 13:41:55 -53.361633 0.6305 BFGS: 8788 13:41:55 -52.547593 0.6757 BFGS: 8789 13:41:55 -53.369361 0.6562 BFGS: 8790 13:41:55 -52.554331 0.6877 BFGS: 8791 13:41:55 -52.557292 0.6931 BFGS: 8792 13:41:55 -53.300076 0.5323 BFGS: 8793 13:41:55 -53.332318 0.5349 BFGS: 8794 13:41:55 -52.516854 0.6603 BFGS: 8795 13:41:55 -53.363375 0.6370 BFGS: 8796 13:41:55 -52.545554 0.6719 BFGS: 8797 13:41:55 -52.557588 0.6933 BFGS: 8798 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0.5421 BFGS: 9691 13:42:04 -53.339478 0.5634 BFGS: 9692 13:42:04 -52.526029 0.6518 BFGS: 9693 13:42:04 -53.364252 0.6413 BFGS: 9694 13:42:04 -52.548767 0.6800 BFGS: 9695 13:42:04 -52.558464 0.6986 BFGS: 9696 13:42:04 -53.312457 0.5431 BFGS: 9697 13:42:04 -53.339742 0.5647 BFGS: 9698 13:42:04 -52.525058 0.6529 BFGS: 9699 13:42:04 -53.364705 0.6428 BFGS: 9700 13:42:04 -52.548047 0.6787 BFGS: 9701 13:42:04 -52.557848 0.6975 BFGS: 9702 13:42:04 -53.312340 0.5444 BFGS: 9703 13:42:04 -53.339978 0.5660 BFGS: 9704 13:42:04 -52.524060 0.6541 BFGS: 9705 13:42:04 -53.365149 0.6443 BFGS: 9706 13:42:04 -52.547321 0.6774 BFGS: 9707 13:42:04 -52.557235 0.6963 BFGS: 9708 13:42:04 -53.312162 0.5457 BFGS: 9709 13:42:04 -53.340188 0.5674 BFGS: 9710 13:42:04 -52.523035 0.6552 BFGS: 9711 13:42:04 -53.365587 0.6459 BFGS: 9712 13:42:04 -52.546589 0.6760 BFGS: 9713 13:42:04 -52.556624 0.6951 BFGS: 9714 13:42:04 -53.311926 0.5471 BFGS: 9715 13:42:04 -53.340373 0.5689 BFGS: 9716 13:42:04 -52.521983 0.6565 BFGS: 9717 13:42:04 -53.366017 0.6474 BFGS: 9718 13:42:04 -52.545850 0.6745 BFGS: 9719 13:42:04 -52.556014 0.6938 BFGS: 9720 13:42:04 -53.311639 0.5486 BFGS: 9721 13:42:04 -53.340534 0.5704 BFGS: 9722 13:42:04 -52.520907 0.6577 BFGS: 9723 13:42:04 -53.366442 0.6489 BFGS: 9724 13:42:04 -52.545104 0.6729 BFGS: 9725 13:42:04 -52.555403 0.6925 BFGS: 9726 13:42:04 -53.311310 0.5500 BFGS: 9727 13:42:04 -53.340675 0.5720 BFGS: 9728 13:42:04 -52.519811 0.6589 BFGS: 9729 13:42:04 -53.366864 0.6504 BFGS: 9730 13:42:04 -52.544352 0.6713 BFGS: 9731 13:42:04 -52.554790 0.6911 BFGS: 9732 13:42:04 -53.310958 0.5514 BFGS: 9733 13:42:04 -53.340800 0.5737 BFGS: 9734 13:42:04 -52.518703 0.6602 BFGS: 9735 13:42:04 -53.367286 0.6519 BFGS: 9736 13:42:04 -52.543594 0.6696 BFGS: 9737 13:42:04 -52.554171 0.6897 BFGS: 9738 13:42:04 -53.310605 0.5525 BFGS: 9739 13:42:04 -53.340916 0.5754 BFGS: 9740 13:42:04 -52.517591 0.6614 BFGS: 9741 13:42:04 -53.367712 0.6534 BFGS: 9742 13:42:04 -52.542829 0.6679 BFGS: 9743 13:42:04 -52.553543 0.6882 BFGS: 9744 13:42:04 -53.310281 0.5534 BFGS: 9745 13:42:04 -53.341031 0.5772 BFGS: 9746 13:42:04 -52.516489 0.6627 BFGS: 9747 13:42:04 -52.561070 0.6995 BFGS: 9748 13:42:04 -53.304534 0.5318 BFGS: 9749 13:42:04 -53.334108 0.5517 BFGS: 9750 13:42:04 -52.525785 0.6507 BFGS: 9751 13:42:04 -53.361846 0.6339 BFGS: 9752 13:42:04 -52.550366 0.6826 BFGS: 9753 13:42:04 -53.368505 0.6537 BFGS: 9754 13:42:04 -52.556212 0.6942 BFGS: 9755 13:42:04 -53.370155 0.6588 BFGS: 9756 13:42:04 -52.557663 0.6973 BFGS: 9757 13:42:04 -53.370574 0.6602 BFGS: 9758 13:42:04 -52.558025 0.6979 BFGS: 9759 13:42:04 -52.558182 0.6982 BFGS: 9760 13:42:04 -53.294408 0.5667 BFGS: 9761 13:42:04 -53.342074 0.5876 BFGS: 9762 13:42:04 -52.505812 0.6300 BFGS: 9763 13:42:04 -53.369710 0.6601 BFGS: 9764 13:42:04 -52.541114 0.6688 BFGS: 9765 13:42:04 -52.552006 0.6860 BFGS: 9766 13:42:04 -53.293512 0.5668 BFGS: 9767 13:42:04 -53.341835 0.5810 BFGS: 9768 13:42:04 -52.498313 0.6212 BFGS: 9769 13:42:04 -52.554811 0.6926 BFGS: 9770 13:42:04 -53.292934 0.5585 BFGS: 9771 13:42:04 -53.337793 0.5679 BFGS: 9772 13:42:04 -52.506248 0.6187 BFGS: 9773 13:42:04 -53.369225 0.6522 BFGS: 9774 13:42:04 -52.539618 0.6675 BFGS: 9775 13:42:04 -52.551396 0.6874 BFGS: 9776 13:42:04 -53.299377 0.5382 BFGS: 9777 13:42:04 -53.340219 0.5730 BFGS: 9778 13:42:04 -52.505279 0.6163 BFGS: 9779 13:42:04 -52.557782 0.6985 BFGS: 9780 13:42:04 -53.295759 0.5366 BFGS: 9781 13:42:04 -53.335603 0.5600 BFGS: 9782 13:42:04 -52.512572 0.6253 BFGS: 9783 13:42:04 -53.366634 0.6442 BFGS: 9784 13:42:04 -52.543094 0.6732 BFGS: 9785 13:42:04 -52.554603 0.6931 BFGS: 9786 13:42:04 -53.299332 0.5288 BFGS: 9787 13:42:04 -53.337649 0.5653 BFGS: 9788 13:42:04 -52.510805 0.6255 BFGS: 9789 13:42:04 -53.368086 0.6486 BFGS: 9790 13:42:04 -52.541197 0.6696 BFGS: 9791 13:42:04 -52.552755 0.6897 BFGS: 9792 13:42:04 -53.302355 0.5278 BFGS: 9793 13:42:04 -53.339264 0.5694 BFGS: 9794 13:42:04 -52.509621 0.6322 BFGS: 9795 13:42:04 -52.559663 0.7014 BFGS: 9796 13:42:04 -53.297492 0.5326 BFGS: 9797 13:42:04 -53.334231 0.5550 BFGS: 9798 13:42:04 -52.516812 0.6300 BFGS: 9799 13:42:04 -53.364773 0.6384 BFGS: 9800 13:42:04 -52.545568 0.6772 BFGS: 9801 13:42:05 -52.556886 0.6972 BFGS: 9802 13:42:05 -53.299298 0.5373 BFGS: 9803 13:42:05 -53.335811 0.5595 BFGS: 9804 13:42:05 -52.514877 0.6339 BFGS: 9805 13:42:05 -53.366077 0.6427 BFGS: 9806 13:42:05 -52.543832 0.6741 BFGS: 9807 13:42:05 -52.555236 0.6941 BFGS: 9808 13:42:05 -53.301905 0.5344 BFGS: 9809 13:42:05 -53.337360 0.5634 BFGS: 9810 13:42:05 -52.513478 0.6380 BFGS: 9811 13:42:05 -53.367250 0.6458 BFGS: 9812 13:42:05 -52.542361 0.6714 BFGS: 9813 13:42:05 -52.553768 0.6915 BFGS: 9814 13:42:05 -53.303469 0.5340 BFGS: 9815 13:42:05 -53.338482 0.5664 BFGS: 9816 13:42:05 -52.512367 0.6415 BFGS: 9817 13:42:05 -52.561062 0.7039 BFGS: 9818 13:42:05 -53.298327 0.5370 BFGS: 9819 13:42:05 -53.333206 0.5508 BFGS: 9820 13:42:05 -52.519685 0.6368 BFGS: 9821 13:42:05 -53.363362 0.6337 BFGS: 9822 13:42:05 -52.547418 0.6805 BFGS: 9823 13:42:05 -52.558613 0.7005 BFGS: 9824 13:42:05 -53.299234 0.5414 BFGS: 9825 13:42:05 -53.334484 0.5548 BFGS: 9826 13:42:05 -52.517802 0.6391 BFGS: 9827 13:42:05 -53.364553 0.6377 BFGS: 9828 13:42:05 -52.545821 0.6778 BFGS: 9829 13:42:05 -52.557110 0.6978 BFGS: 9830 13:42:05 -53.301550 0.5382 BFGS: 9831 13:42:05 -53.335938 0.5584 BFGS: 9832 13:42:05 -52.516384 0.6417 BFGS: 9833 13:42:05 -53.365687 0.6408 BFGS: 9834 13:42:05 -52.544407 0.6753 BFGS: 9835 13:42:05 -52.555701 0.6954 BFGS: 9836 13:42:05 -53.302895 0.5372 BFGS: 9837 13:42:05 -53.337017 0.5613 BFGS: 9838 13:42:05 -52.515199 0.6441 BFGS: 9839 13:42:05 -53.366592 0.6433 BFGS: 9840 13:42:05 -52.543257 0.6733 BFGS: 9841 13:42:05 -52.554569 0.6934 BFGS: 9842 13:42:05 -53.304128 0.5363 BFGS: 9843 13:42:05 -53.337947 0.5637 BFGS: 9844 13:42:05 -52.514220 0.6462 BFGS: 9845 13:42:05 -53.367370 0.6455 BFGS: 9846 13:42:05 -52.542279 0.6716 BFGS: 9847 13:42:05 -52.553598 0.6917 BFGS: 9848 13:42:05 -53.305146 0.5357 BFGS: 9849 13:42:05 -53.338735 0.5659 BFGS: 9850 13:42:05 -52.513394 0.6480 BFGS: 9851 13:42:05 -52.561219 0.7048 BFGS: 9852 13:42:05 -53.299718 0.5387 BFGS: 9853 13:42:05 -53.333187 0.5490 BFGS: 9854 13:42:05 -52.520973 0.6416 BFGS: 9855 13:42:05 -53.362917 0.6316 BFGS: 9856 13:42:05 -52.548056 0.6822 BFGS: 9857 13:42:05 -52.559161 0.7022 BFGS: 9858 13:42:05 -53.300044 0.5425 BFGS: 9859 13:42:05 -53.334170 0.5526 BFGS: 9860 13:42:05 -52.519324 0.6429 BFGS: 9861 13:42:05 -53.363934 0.6352 BFGS: 9862 13:42:05 -52.546684 0.6798 BFGS: 9863 13:42:05 -52.557877 0.6998 BFGS: 9864 13:42:05 -53.302031 0.5396 BFGS: 9865 13:42:05 -53.335452 0.5558 BFGS: 9866 13:42:05 -52.518050 0.6445 BFGS: 9867 13:42:05 -53.364957 0.6380 BFGS: 9868 13:42:05 -52.545426 0.6776 BFGS: 9869 13:42:05 -52.556618 0.6976 BFGS: 9870 13:42:05 -53.303169 0.5385 BFGS: 9871 13:42:05 -53.336428 0.5586 BFGS: 9872 13:42:05 -52.516937 0.6461 BFGS: 9873 13:42:05 -53.365796 0.6404 BFGS: 9874 13:42:05 -52.544366 0.6758 BFGS: 9875 13:42:05 -52.555573 0.6958 BFGS: 9876 13:42:05 -53.304253 0.5374 BFGS: 9877 13:42:05 -53.337292 0.5609 BFGS: 9878 13:42:05 -52.515989 0.6475 BFGS: 9879 13:42:05 -53.366534 0.6425 BFGS: 9880 13:42:05 -52.543444 0.6742 BFGS: 9881 13:42:05 -52.554658 0.6942 BFGS: 9882 13:42:05 -53.305169 0.5366 BFGS: 9883 13:42:05 -53.338041 0.5630 BFGS: 9884 13:42:05 -52.515171 0.6488 BFGS: 9885 13:42:05 -53.367178 0.6444 BFGS: 9886 13:42:05 -52.542640 0.6728 BFGS: 9887 13:42:05 -52.553858 0.6928 BFGS: 9888 13:42:05 -53.305983 0.5359 BFGS: 9889 13:42:05 -53.338702 0.5648 BFGS: 9890 13:42:05 -52.514461 0.6499 BFGS: 9891 13:42:05 -52.561600 0.7062 BFGS: 9892 13:42:05 -53.300432 0.5394 BFGS: 9893 13:42:05 -53.333028 0.5473 BFGS: 9894 13:42:05 -52.522139 0.6428 BFGS: 9895 13:42:05 -53.362456 0.6297 BFGS: 9896 13:42:05 -52.548741 0.6841 BFGS: 9897 13:42:05 -52.559753 0.7039 BFGS: 9898 13:42:05 -53.301497 0.5410 BFGS: 9899 13:42:05 -53.334326 0.5521 BFGS: 9900 13:42:05 -52.520511 0.6438 BFGS: 9901 13:42:05 -53.363650 0.6338 BFGS: 9902 13:42:05 -52.547253 0.6814 BFGS: 9903 13:42:05 -52.558297 0.7012 BFGS: 9904 13:42:05 -53.302922 0.5390 BFGS: 9905 13:42:05 -53.335446 0.5549 BFGS: 9906 13:42:05 -52.519453 0.6448 BFGS: 9907 13:42:05 -53.364538 0.6362 BFGS: 9908 13:42:05 -52.546184 0.6795 BFGS: 9909 13:42:05 -52.557215 0.6992 BFGS: 9910 13:42:05 -53.304098 0.5376 BFGS: 9911 13:42:05 -53.336401 0.5576 BFGS: 9912 13:42:05 -52.518518 0.6459 BFGS: 9913 13:42:05 -53.365320 0.6386 BFGS: 9914 13:42:05 -52.545243 0.6778 BFGS: 9915 13:42:05 -52.556263 0.6975 BFGS: 9916 13:42:05 -53.305141 0.5365 BFGS: 9917 13:42:05 -53.337233 0.5600 BFGS: 9918 13:42:05 -52.517735 0.6469 BFGS: 9919 13:42:05 -53.365995 0.6405 BFGS: 9920 13:42:05 -52.544436 0.6764 BFGS: 9921 13:42:05 -52.555443 0.6961 BFGS: 9922 13:42:05 -53.306056 0.5355 BFGS: 9923 13:42:05 -53.337964 0.5620 BFGS: 9924 13:42:05 -52.517058 0.6478 BFGS: 9925 13:42:05 -53.366590 0.6423 BFGS: 9926 13:42:05 -52.543731 0.6752 BFGS: 9927 13:42:05 -52.554722 0.6948 BFGS: 9928 13:42:05 -53.306868 0.5347 BFGS: 9929 13:42:05 -53.338610 0.5639 BFGS: 9930 13:42:05 -52.516470 0.6485 BFGS: 9931 13:42:05 -52.562415 0.7083 BFGS: 9932 13:42:05 -53.300497 0.5394 BFGS: 9933 13:42:05 -53.332537 0.5449 BFGS: 9934 13:42:05 -52.524387 0.6425 BFGS: 9935 13:42:05 -53.361483 0.6264 BFGS: 9936 13:42:05 -52.550270 0.6873 BFGS: 9937 13:42:05 -52.561070 0.7067 BFGS: 9938 13:42:05 -53.302051 0.5397 BFGS: 9939 13:42:05 -53.333901 0.5501 BFGS: 9940 13:42:05 -52.522904 0.6416 BFGS: 9941 13:42:05 -53.362680 0.6306 BFGS: 9942 13:42:05 -52.548840 0.6846 BFGS: 9943 13:42:05 -52.559638 0.7040 BFGS: 9944 13:42:05 -53.303360 0.5379 BFGS: 9945 13:42:05 -53.334978 0.5528 BFGS: 9946 13:42:05 -52.521819 0.6425 BFGS: 9947 13:42:05 -53.363563 0.6330 BFGS: 9948 13:42:05 -52.547768 0.6827 BFGS: 9949 13:42:05 -52.558561 0.7021 BFGS: 9950 13:42:05 -53.304477 0.5365 BFGS: 9951 13:42:05 -53.335916 0.5555 BFGS: 9952 13:42:05 -52.520845 0.6436 BFGS: 9953 13:42:05 -53.364354 0.6354 BFGS: 9954 13:42:05 -52.546808 0.6810 BFGS: 9955 13:42:05 -52.557597 0.7003 BFGS: 9956 13:42:05 -53.305471 0.5354 BFGS: 9957 13:42:05 -53.336741 0.5578 BFGS: 9958 13:42:05 -52.520013 0.6445 BFGS: 9959 13:42:05 -53.365044 0.6374 BFGS: 9960 13:42:05 -52.545976 0.6795 BFGS: 9961 13:42:05 -52.556757 0.6988 BFGS: 9962 13:42:05 -53.306353 0.5344 BFGS: 9963 13:42:05 -53.337472 0.5599 BFGS: 9964 13:42:05 -52.519282 0.6454 BFGS: 9965 13:42:05 -53.365657 0.6392 BFGS: 9966 13:42:05 -52.545238 0.6782 BFGS: 9967 13:42:05 -52.556011 0.6975 BFGS: 9968 13:42:05 -53.307140 0.5336 BFGS: 9969 13:42:05 -53.338123 0.5618 BFGS: 9970 13:42:05 -52.518638 0.6461 BFGS: 9971 13:42:05 -53.366204 0.6409 BFGS: 9972 13:42:05 -52.544582 0.6770 BFGS: 9973 13:42:05 -52.555346 0.6963 BFGS: 9974 13:42:05 -53.307846 0.5328 BFGS: 9975 13:42:05 -53.338708 0.5635 BFGS: 9976 13:42:05 -52.518065 0.6468 BFGS: 9977 13:42:05 -53.366696 0.6424 BFGS: 9978 13:42:05 -52.543995 0.6760 BFGS: 9979 13:42:05 -52.554748 0.6952 BFGS: 9980 13:42:05 -53.308482 0.5322 BFGS: 9981 13:42:05 -53.339235 0.5650 BFGS: 9982 13:42:05 -52.517553 0.6474 BFGS: 9983 13:42:05 -52.562406 0.7089 BFGS: 9984 13:42:05 -53.301909 0.5375 BFGS: 9985 13:42:05 -53.333062 0.5454 BFGS: 9986 13:42:05 -52.525507 0.6447 BFGS: 9987 13:42:05 -53.361396 0.6258 BFGS: 9988 13:42:05 -52.550739 0.6886 BFGS: 9989 13:42:05 -52.561323 0.7076 BFGS: 9990 13:42:05 -53.303390 0.5372 BFGS: 9991 13:42:05 -53.334302 0.5507 BFGS: 9992 13:42:05 -52.524136 0.6419 BFGS: 9993 13:42:05 -53.362508 0.6300 BFGS: 9994 13:42:05 -52.549411 0.6859 BFGS: 9995 13:42:05 -52.559993 0.7050 BFGS: 9996 13:42:05 -53.304512 0.5357 BFGS: 9997 13:42:05 -53.335267 0.5530 BFGS: 9998 13:42:05 -52.523113 0.6409 BFGS: 9999 13:42:05 -53.363321 0.6321 BFGS: 10000 13:42:05 -52.548416 0.6842 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.5625099207526115 eV/Angstrom Maximum stress component: 0.03980897061455956 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.69232944 0.25 0.01307083] [0.30767056 0.75 0.98692917] [0.87086757 0.25 0.67119455] [0.12913243 0.75 0.32880545] [0.42609294 0.25 0.78837223] [0.57390706 0.75 0.21162777] [0.03493496 0.25 0.14797089] [0.96506504 0.75 0.85202911] [0.27062764 0.25 0.49729438] [0.72937236 0.75 0.50270562]] cellpar = Cell([[5.5423257086107105, 9.244144923293656e-16, -0.03937221929752447], [-2.312897121567419e-16, 3.3435815777221833, -1.6411164856363764e-16], [1.706930224673588, -1.0983714667154418e-16, 8.300375446251337]]) forces = [[ 4.52561879e-01 8.28028695e-17 -1.57423609e-01] [-4.52561879e-01 -8.28028695e-17 1.57423609e-01] [-5.58229528e-01 -7.56069637e-17 -3.64764093e-01] [ 5.58229528e-01 7.56069637e-17 3.64764093e-01] [ 5.62509921e-01 7.84860473e-17 3.19116395e-01] [-5.62509921e-01 -7.84860473e-17 -3.19116395e-01] [-3.86618312e-01 -7.22687201e-17 1.66745801e-01] [ 3.86618312e-01 7.22687201e-17 -1.66745801e-01] [ 6.74082458e-03 2.64892017e-18 -3.21696406e-02] [-6.74082458e-03 -2.64892017e-18 3.21696406e-02]] stress = [-3.98089706e-02 -2.69158719e-03 -7.76781854e-03 8.91773131e-19 -3.43511512e-04 -2.12074987e-18] energy per atom = -5.254841575455267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0