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 02:41:30 -47.444537 7.660157 BFGS: 1 02:41:30 -48.450618 6.351587 BFGS: 2 02:41:31 -49.289456 5.135414 BFGS: 3 02:41:31 -49.985940 3.985052 BFGS: 4 02:41:31 -50.554691 2.888843 BFGS: 5 02:41:31 -51.004262 1.845614 BFGS: 6 02:41:31 -51.339875 1.140807 BFGS: 7 02:41:31 -51.566071 1.019974 BFGS: 8 02:41:31 -51.684691 0.860994 BFGS: 9 02:41:31 -51.748044 0.844419 BFGS: 10 02:41:31 -52.515720 1.707658 BFGS: 11 02:41:31 -52.576342 1.698925 BFGS: 12 02:41:31 -52.674819 1.479545 BFGS: 13 02:41:32 -52.767717 1.233407 BFGS: 14 02:41:32 -52.850021 1.076186 BFGS: 15 02:41:32 -52.919727 1.012624 BFGS: 16 02:41:32 -52.977419 0.921083 BFGS: 17 02:41:32 -53.024329 0.917046 BFGS: 18 02:41:32 -53.060612 0.749886 BFGS: 19 02:41:32 -53.081148 0.452260 BFGS: 20 02:41:33 -53.089799 0.455739 BFGS: 21 02:41:33 -53.095280 0.565713 BFGS: 22 02:41:33 -53.099351 0.642676 BFGS: 23 02:41:33 -53.105444 0.718071 BFGS: 24 02:41:33 -53.111013 0.726157 BFGS: 25 02:41:33 -53.116573 0.673770 BFGS: 26 02:41:33 -53.123524 0.588256 BFGS: 27 02:41:33 -53.133389 0.525730 BFGS: 28 02:41:33 -53.149456 0.532467 BFGS: 29 02:41:33 -53.177403 0.570446 BFGS: 30 02:41:34 -53.219830 0.640339 BFGS: 31 02:41:34 -52.527835 0.829376 BFGS: 32 02:41:34 -52.584578 0.831654 BFGS: 33 02:41:34 -53.197199 0.567257 BFGS: 34 02:41:34 -53.213894 0.561735 BFGS: 35 02:41:34 -52.556663 0.780807 BFGS: 36 02:41:34 -53.237970 0.598788 BFGS: 37 02:41:34 -52.596366 0.790575 BFGS: 38 02:41:34 -53.246439 0.602485 BFGS: 39 02:41:35 -52.607086 0.793459 BFGS: 40 02:41:35 -52.610908 0.790403 BFGS: 41 02:41:35 -53.239942 0.557307 BFGS: 42 02:41:35 -53.246844 0.557722 BFGS: 43 02:41:35 -53.257842 0.597641 BFGS: 44 02:41:35 -52.584686 0.800469 BFGS: 45 02:41:35 -52.607340 0.784775 BFGS: 46 02:41:35 -53.245265 0.554807 BFGS: 47 02:41:35 -53.256275 0.553131 BFGS: 48 02:41:36 -52.573390 0.804558 BFGS: 49 02:41:36 -52.622410 0.779919 BFGS: 50 02:41:36 -53.224422 0.551908 BFGS: 51 02:41:36 -53.249450 0.544346 BFGS: 52 02:41:36 -52.585310 0.804448 BFGS: 53 02:41:36 -53.267535 0.544325 BFGS: 54 02:41:36 -52.621018 0.792138 BFGS: 55 02:41:36 -53.272329 0.545923 BFGS: 56 02:41:36 -53.274902 0.546547 BFGS: 57 02:41:36 -52.586838 0.841401 BFGS: 58 02:41:37 -52.609735 0.813659 BFGS: 59 02:41:37 -53.239392 0.531966 BFGS: 60 02:41:37 -53.273977 0.539008 BFGS: 61 02:41:37 -52.584248 0.834947 BFGS: 62 02:41:37 -52.613227 0.809124 BFGS: 63 02:41:37 -53.237242 0.524649 BFGS: 64 02:41:37 -53.272160 0.531609 BFGS: 65 02:41:37 -52.583203 0.828199 BFGS: 66 02:41:37 -52.616825 0.805457 BFGS: 67 02:41:37 -53.234239 0.515511 BFGS: 68 02:41:38 -53.269679 0.523024 BFGS: 69 02:41:38 -52.583759 0.821367 BFGS: 70 02:41:38 -53.299773 0.526694 BFGS: 71 02:41:38 -52.605324 0.808473 BFGS: 72 02:41:38 -53.307406 0.527187 BFGS: 73 02:41:38 -52.610632 0.805677 BFGS: 74 02:41:38 -53.309842 0.526159 BFGS: 75 02:41:38 -53.310957 0.525125 BFGS: 76 02:41:38 -53.356010 0.726348 BFGS: 77 02:41:39 -53.367606 0.910105 BFGS: 78 02:41:39 -53.376002 1.051292 BFGS: 79 02:41:39 -53.395494 1.317472 BFGS: 80 02:41:39 -53.418038 1.503202 BFGS: 81 02:41:39 -53.451279 1.552918 BFGS: 82 02:41:39 -53.500902 1.529165 BFGS: 83 02:41:39 -51.929112 1.010091 BFGS: 84 02:41:39 -51.991537 0.803807 BFGS: 85 02:41:39 -52.089096 0.799766 BFGS: 86 02:41:39 -52.196075 0.722192 BFGS: 87 02:41:39 -52.272296 0.693631 BFGS: 88 02:41:39 -52.335401 0.724180 BFGS: 89 02:41:40 -52.389569 0.751269 BFGS: 90 02:41:40 -52.435581 0.766722 BFGS: 91 02:41:40 -52.472606 0.750141 BFGS: 92 02:41:40 -52.497607 0.680250 BFGS: 93 02:41:40 -52.518769 0.595081 BFGS: 94 02:41:40 -53.259975 0.770902 BFGS: 95 02:41:40 -53.319103 0.786282 BFGS: 96 02:41:40 -52.528740 0.586269 BFGS: 97 02:41:40 -52.545616 0.622199 BFGS: 98 02:41:40 -53.248451 0.583108 BFGS: 99 02:41:40 -52.580772 0.642878 BFGS: 100 02:41:40 -53.307470 0.618182 BFGS: 101 02:41:41 -53.320798 0.631785 BFGS: 102 02:41:41 -52.523838 0.668728 BFGS: 103 02:41:41 -52.565530 0.681895 BFGS: 104 02:41:41 -53.275584 0.579617 BFGS: 105 02:41:41 -53.324532 0.607118 BFGS: 106 02:41:41 -52.517758 0.690592 BFGS: 107 02:41:41 -52.563736 0.698227 BFGS: 108 02:41:41 -53.286186 0.570919 BFGS: 109 02:41:41 -53.328116 0.599146 BFGS: 110 02:41:41 -52.517604 0.700543 BFGS: 111 02:41:42 -52.563333 0.706147 BFGS: 112 02:41:42 -53.290944 0.565513 BFGS: 113 02:41:42 -53.329549 0.594050 BFGS: 114 02:41:42 -52.519074 0.706029 BFGS: 115 02:41:42 -52.564235 0.710911 BFGS: 116 02:41:42 -53.292946 0.561111 BFGS: 117 02:41:42 -53.329439 0.589501 BFGS: 118 02:41:42 -52.521666 0.709776 BFGS: 119 02:41:42 -52.566167 0.714192 BFGS: 120 02:41:42 -53.293314 0.557104 BFGS: 121 02:41:43 -53.328265 0.585011 BFGS: 122 02:41:43 -52.525064 0.712726 BFGS: 123 02:41:43 -52.568882 0.716673 BFGS: 124 02:41:43 -53.292605 0.553251 BFGS: 125 02:41:43 -53.326349 0.580447 BFGS: 126 02:41:43 -52.529041 0.715279 BFGS: 127 02:41:43 -53.358587 0.621893 BFGS: 128 02:41:43 -52.552864 0.717959 BFGS: 129 02:41:43 -52.563233 0.718680 BFGS: 130 02:41:44 -53.301802 0.559404 BFGS: 131 02:41:44 -53.332606 0.587416 BFGS: 132 02:41:44 -52.527048 0.715198 BFGS: 133 02:41:44 -52.568109 0.720250 BFGS: 134 02:41:44 -53.298574 0.553180 BFGS: 135 02:41:44 -53.328790 0.580859 BFGS: 136 02:41:44 -52.532050 0.716863 BFGS: 137 02:41:44 -53.358307 0.619116 BFGS: 138 02:41:44 -52.554485 0.719929 BFGS: 139 02:41:44 -52.564366 0.721009 BFGS: 140 02:41:44 -53.304244 0.558234 BFGS: 141 02:41:45 -53.332947 0.586601 BFGS: 142 02:41:45 -52.530590 0.716099 BFGS: 143 02:41:45 -53.361051 0.622945 BFGS: 144 02:41:45 -52.552160 0.719703 BFGS: 145 02:41:45 -52.561718 0.721197 BFGS: 146 02:41:45 -53.308411 0.561886 BFGS: 147 02:41:45 -53.336093 0.591052 BFGS: 148 02:41:45 -52.529208 0.714840 BFGS: 149 02:41:46 -52.567395 0.722306 BFGS: 150 02:41:46 -53.304156 0.556005 BFGS: 151 02:41:46 -53.331577 0.584740 BFGS: 152 02:41:46 -52.534904 0.716240 BFGS: 153 02:41:46 -53.358579 0.619122 BFGS: 154 02:41:46 -52.555669 0.720520 BFGS: 155 02:41:46 -52.564908 0.722285 BFGS: 156 02:41:46 -53.307487 0.559228 BFGS: 157 02:41:46 -53.334246 0.588443 BFGS: 158 02:41:47 -52.533319 0.715186 BFGS: 159 02:41:47 -53.360639 0.622194 BFGS: 160 02:41:47 -52.553677 0.719899 BFGS: 161 02:41:47 -52.562764 0.722002 BFGS: 162 02:41:47 -53.310295 0.561728 BFGS: 163 02:41:47 -53.336560 0.591639 BFGS: 164 02:41:47 -52.531807 0.713686 BFGS: 165 02:41:47 -53.362494 0.624918 BFGS: 166 02:41:47 -52.551833 0.719023 BFGS: 167 02:41:48 -52.560792 0.721442 BFGS: 168 02:41:48 -53.312770 0.563964 BFGS: 169 02:41:48 -53.338651 0.594443 BFGS: 170 02:41:48 -52.529100 0.712831 BFGS: 171 02:41:48 -52.565881 0.723057 BFGS: 172 02:41:48 -53.307855 0.557242 BFGS: 173 02:41:48 -53.333937 0.587948 BFGS: 174 02:41:48 -52.535619 0.711450 BFGS: 175 02:41:49 -53.359244 0.620270 BFGS: 176 02:41:49 -52.555278 0.719264 BFGS: 177 02:41:49 -52.564514 0.720904 BFGS: 178 02:41:49 -53.309457 0.551215 BFGS: 179 02:41:49 -53.333690 0.580956 BFGS: 180 02:41:49 -52.529770 0.702581 BFGS: 181 02:41:49 -53.361057 0.623114 BFGS: 182 02:41:49 -52.551367 0.715199 BFGS: 183 02:41:49 -52.561387 0.719021 BFGS: 184 02:41:49 -53.307941 0.537966 BFGS: 185 02:41:50 -53.333335 0.575926 BFGS: 186 02:41:50 -52.524455 0.692259 BFGS: 187 02:41:50 -53.362827 0.626542 BFGS: 188 02:41:50 -52.547720 0.710755 BFGS: 189 02:41:50 -52.558515 0.716691 BFGS: 190 02:41:50 -53.305293 0.521416 BFGS: 191 02:41:50 -53.332649 0.568328 BFGS: 192 02:41:50 -52.521746 0.692484 BFGS: 193 02:41:51 -52.567112 0.721350 BFGS: 194 02:41:51 -53.297049 0.503551 BFGS: 195 02:41:51 -53.324436 0.551803 BFGS: 196 02:41:51 -52.529852 0.696524 BFGS: 197 02:41:51 -53.355100 0.609831 BFGS: 198 02:41:51 -52.555273 0.714053 BFGS: 199 02:41:51 -53.363596 0.626478 BFGS: 200 02:41:51 -52.561536 0.717612 BFGS: 201 02:41:51 -52.564438 0.719129 BFGS: 202 02:41:51 -53.296502 0.501494 BFGS: 203 02:41:52 -53.324801 0.551318 BFGS: 204 02:41:52 -52.525543 0.693693 BFGS: 205 02:41:52 -53.356901 0.613128 BFGS: 206 02:41:52 -52.552100 0.711657 BFGS: 207 02:41:52 -52.564333 0.719004 BFGS: 208 02:41:52 -53.294546 0.493919 BFGS: 209 02:41:52 -53.323537 0.547162 BFGS: 210 02:41:52 -52.524465 0.691047 BFGS: 211 02:41:52 -53.356430 0.612153 BFGS: 212 02:41:52 -52.551945 0.710706 BFGS: 213 02:41:52 -52.564574 0.718710 BFGS: 214 02:41:52 -53.292752 0.488283 BFGS: 215 02:41:53 -53.322288 0.543662 BFGS: 216 02:41:53 -52.523866 0.688990 BFGS: 217 02:41:53 -53.355787 0.610978 BFGS: 218 02:41:53 -52.552133 0.710010 BFGS: 219 02:41:53 -52.565088 0.718548 BFGS: 220 02:41:53 -53.290966 0.483105 BFGS: 221 02:41:53 -53.320964 0.540232 BFGS: 222 02:41:53 -52.523654 0.687376 BFGS: 223 02:41:53 -53.354948 0.609437 BFGS: 224 02:41:53 -52.552636 0.709580 BFGS: 225 02:41:53 -53.364492 0.629488 BFGS: 226 02:41:54 -52.559759 0.714352 BFGS: 227 02:41:54 -52.563049 0.716550 BFGS: 228 02:41:54 -53.290409 0.479441 BFGS: 229 02:41:54 -53.321262 0.539811 BFGS: 230 02:41:54 -52.520335 0.682600 BFGS: 231 02:41:54 -53.356344 0.612722 BFGS: 232 02:41:54 -52.550227 0.706848 BFGS: 233 02:41:54 -52.563896 0.716829 BFGS: 234 02:41:54 -53.288288 0.472212 BFGS: 235 02:41:54 -53.319597 0.535138 BFGS: 236 02:41:54 -52.520572 0.681202 BFGS: 237 02:41:55 -53.355095 0.610144 BFGS: 238 02:41:55 -52.551217 0.706808 BFGS: 239 02:41:55 -53.365079 0.631613 BFGS: 240 02:41:55 -52.558741 0.712481 BFGS: 241 02:41:55 -52.562206 0.715053 BFGS: 242 02:41:55 -53.287349 0.467182 BFGS: 243 02:41:55 -53.319571 0.533587 BFGS: 244 02:41:55 -52.517565 0.676514 BFGS: 245 02:41:55 -53.356159 0.612531 BFGS: 246 02:41:55 -52.549184 0.704312 BFGS: 247 02:41:55 -52.563578 0.715826 BFGS: 248 02:41:56 -53.285064 0.464994 BFGS: 249 02:41:56 -53.317626 0.528213 BFGS: 250 02:41:56 -52.518447 0.675773 BFGS: 251 02:41:56 -53.354474 0.608882 BFGS: 252 02:41:56 -52.550775 0.704870 BFGS: 253 02:41:56 -53.364837 0.631756 BFGS: 254 02:41:56 -52.558692 0.711427 BFGS: 255 02:41:56 -52.562326 0.714368 BFGS: 256 02:41:56 -53.284013 0.473334 BFGS: 257 02:41:56 -53.317390 0.526024 BFGS: 258 02:41:56 -52.515987 0.671502 BFGS: 259 02:41:57 -53.355182 0.610405 BFGS: 260 02:41:57 -52.549237 0.702757 BFGS: 261 02:41:57 -53.365809 0.634170 BFGS: 262 02:41:57 -52.557375 0.709926 BFGS: 263 02:41:57 -52.561106 0.713129 BFGS: 264 02:41:57 -53.282449 0.483050 BFGS: 265 02:41:57 -53.316850 0.522612 BFGS: 266 02:41:57 -52.513471 0.666940 BFGS: 267 02:41:57 -53.355711 0.611365 BFGS: 268 02:41:57 -52.547811 0.700712 BFGS: 269 02:41:57 -52.563312 0.714776 BFGS: 270 02:41:58 -53.279919 0.483922 BFGS: 271 02:41:58 -53.314471 0.516229 BFGS: 272 02:41:58 -52.515351 0.667419 BFGS: 273 02:41:58 -53.353359 0.606030 BFGS: 274 02:41:58 -52.550327 0.702318 BFGS: 275 02:41:58 -53.364276 0.631145 BFGS: 276 02:41:58 -52.558853 0.710313 BFGS: 277 02:41:58 -52.562743 0.713853 BFGS: 278 02:41:58 -53.278781 0.490898 BFGS: 279 02:41:58 -53.313962 0.513411 BFGS: 280 02:41:59 -52.513779 0.664083 BFGS: 281 02:41:59 -53.353539 0.606296 BFGS: 282 02:41:59 -52.549563 0.700897 BFGS: 283 02:41:59 -53.364637 0.632144 BFGS: 284 02:41:59 -52.558275 0.709429 BFGS: 285 02:41:59 -52.562243 0.713195 BFGS: 286 02:41:59 -53.277142 0.498864 BFGS: 287 02:41:59 -53.313137 0.509445 BFGS: 288 02:41:59 -52.512225 0.660637 BFGS: 289 02:41:59 -53.353502 0.605933 BFGS: 290 02:42:00 -52.548971 0.699654 BFGS: 291 02:42:00 -53.364806 0.632653 BFGS: 292 02:42:00 -52.557900 0.708743 BFGS: 293 02:42:00 -52.561959 0.712750 BFGS: 294 02:42:00 -53.275362 0.506835 BFGS: 295 02:42:00 -53.312177 0.505138 BFGS: 296 02:42:00 -52.510872 0.659898 BFGS: 297 02:42:00 -53.353302 0.605157 BFGS: 298 02:42:00 -52.548593 0.698626 BFGS: 299 02:42:00 -53.364798 0.632728 BFGS: 300 02:42:01 -52.557737 0.708267 BFGS: 301 02:42:01 -52.561884 0.712509 BFGS: 302 02:42:01 -53.273529 0.514389 BFGS: 303 02:42:01 -53.311127 0.500656 BFGS: 304 02:42:01 -52.509764 0.665729 BFGS: 305 02:42:01 -53.352949 0.604008 BFGS: 306 02:42:01 -52.548437 0.697841 BFGS: 307 02:42:01 -53.364616 0.632373 BFGS: 308 02:42:01 -52.557788 0.708010 BFGS: 309 02:42:01 -52.562019 0.712472 BFGS: 310 02:42:02 -53.271684 0.521308 BFGS: 311 02:42:02 -53.310005 0.496081 BFGS: 312 02:42:02 -52.508929 0.671019 BFGS: 313 02:42:02 -53.352445 0.602493 BFGS: 314 02:42:02 -52.548514 0.697320 BFGS: 315 02:42:02 -53.364256 0.631581 BFGS: 316 02:42:02 -52.558060 0.707984 BFGS: 317 02:42:02 -52.562368 0.712649 BFGS: 318 02:42:02 -53.269852 0.527459 BFGS: 319 02:42:02 -53.308818 0.496081 BFGS: 320 02:42:02 -52.508395 0.675701 BFGS: 321 02:42:03 -53.351785 0.600607 BFGS: 322 02:42:03 -52.548837 0.697089 BFGS: 323 02:42:03 -53.363712 0.630333 BFGS: 324 02:42:03 -52.558563 0.708203 BFGS: 325 02:42:03 -53.366791 0.637917 BFGS: 326 02:42:03 -52.560962 0.711171 BFGS: 327 02:42:03 -52.562051 0.712597 BFGS: 328 02:42:03 -53.259192 0.605952 BFGS: 329 02:42:03 -53.305364 0.537785 BFGS: 330 02:42:03 -52.501338 0.710139 BFGS: 331 02:42:04 -53.352682 0.602268 BFGS: 332 02:42:04 -52.545958 0.690437 BFGS: 333 02:42:04 -53.365132 0.634415 BFGS: 334 02:42:04 -52.556416 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0.618744 BFGS: 9773 02:57:40 -53.369225 0.652216 BFGS: 9774 02:57:40 -52.539618 0.667503 BFGS: 9775 02:57:41 -52.551396 0.687378 BFGS: 9776 02:57:41 -53.299377 0.538245 BFGS: 9777 02:57:41 -53.340219 0.573034 BFGS: 9778 02:57:41 -52.505279 0.616263 BFGS: 9779 02:57:41 -52.557782 0.698540 BFGS: 9780 02:57:41 -53.295759 0.536562 BFGS: 9781 02:57:41 -53.335603 0.560033 BFGS: 9782 02:57:41 -52.512572 0.625321 BFGS: 9783 02:57:41 -53.366634 0.644206 BFGS: 9784 02:57:41 -52.543094 0.673163 BFGS: 9785 02:57:41 -52.554603 0.693107 BFGS: 9786 02:57:41 -53.299332 0.528846 BFGS: 9787 02:57:42 -53.337649 0.565314 BFGS: 9788 02:57:42 -52.510805 0.625465 BFGS: 9789 02:57:42 -53.368086 0.648644 BFGS: 9790 02:57:42 -52.541197 0.669634 BFGS: 9791 02:57:42 -52.552755 0.689675 BFGS: 9792 02:57:42 -53.302355 0.527841 BFGS: 9793 02:57:42 -53.339264 0.569445 BFGS: 9794 02:57:42 -52.509621 0.632172 BFGS: 9795 02:57:42 -52.559663 0.701372 BFGS: 9796 02:57:42 -53.297492 0.532554 BFGS: 9797 02:57:42 -53.334231 0.555000 BFGS: 9798 02:57:42 -52.516812 0.630032 BFGS: 9799 02:57:42 -53.364773 0.638414 BFGS: 9800 02:57:43 -52.545568 0.677163 BFGS: 9801 02:57:43 -52.556886 0.697154 BFGS: 9802 02:57:43 -53.299298 0.537257 BFGS: 9803 02:57:43 -53.335811 0.559523 BFGS: 9804 02:57:43 -52.514877 0.633901 BFGS: 9805 02:57:43 -53.366077 0.642664 BFGS: 9806 02:57:43 -52.543832 0.674052 BFGS: 9807 02:57:43 -52.555236 0.694128 BFGS: 9808 02:57:43 -53.301905 0.534418 BFGS: 9809 02:57:43 -53.337360 0.563419 BFGS: 9810 02:57:43 -52.513478 0.638014 BFGS: 9811 02:57:43 -53.367250 0.645841 BFGS: 9812 02:57:44 -52.542361 0.671395 BFGS: 9813 02:57:44 -52.553768 0.691517 BFGS: 9814 02:57:44 -53.303469 0.533998 BFGS: 9815 02:57:44 -53.338482 0.566395 BFGS: 9816 02:57:44 -52.512367 0.641489 BFGS: 9817 02:57:44 -52.561062 0.703913 BFGS: 9818 02:57:44 -53.298327 0.537000 BFGS: 9819 02:57:44 -53.333206 0.550762 BFGS: 9820 02:57:44 -52.519685 0.636774 BFGS: 9821 02:57:44 -53.363362 0.633743 BFGS: 9822 02:57:44 -52.547418 0.680549 BFGS: 9823 02:57:45 -52.558613 0.700543 BFGS: 9824 02:57:45 -53.299234 0.541406 BFGS: 9825 02:57:45 -53.334484 0.554774 BFGS: 9826 02:57:45 -52.517802 0.639108 BFGS: 9827 02:57:45 -53.364553 0.637717 BFGS: 9828 02:57:45 -52.545821 0.677760 BFGS: 9829 02:57:45 -52.557110 0.697834 BFGS: 9830 02:57:45 -53.301550 0.538173 BFGS: 9831 02:57:45 -53.335938 0.558388 BFGS: 9832 02:57:45 -52.516384 0.641721 BFGS: 9833 02:57:45 -53.365687 0.640750 BFGS: 9834 02:57:45 -52.544407 0.675272 BFGS: 9835 02:57:45 -52.555701 0.695361 BFGS: 9836 02:57:46 -53.302895 0.537233 BFGS: 9837 02:57:46 -53.337017 0.561291 BFGS: 9838 02:57:46 -52.515199 0.644107 BFGS: 9839 02:57:46 -53.366592 0.643325 BFGS: 9840 02:57:46 -52.543257 0.673280 BFGS: 9841 02:57:46 -52.554569 0.693404 BFGS: 9842 02:57:46 -53.304128 0.536287 BFGS: 9843 02:57:46 -53.337947 0.563737 BFGS: 9844 02:57:46 -52.514220 0.646186 BFGS: 9845 02:57:46 -53.367370 0.645514 BFGS: 9846 02:57:46 -52.542279 0.671597 BFGS: 9847 02:57:46 -52.553598 0.691743 BFGS: 9848 02:57:47 -53.305146 0.535666 BFGS: 9849 02:57:47 -53.338735 0.565856 BFGS: 9850 02:57:47 -52.513394 0.647971 BFGS: 9851 02:57:47 -52.561219 0.704800 BFGS: 9852 02:57:47 -53.299718 0.538716 BFGS: 9853 02:57:47 -53.333187 0.549003 BFGS: 9854 02:57:47 -52.520973 0.641645 BFGS: 9855 02:57:47 -53.362917 0.631630 BFGS: 9856 02:57:47 -52.548056 0.682236 BFGS: 9857 02:57:47 -52.559161 0.702174 BFGS: 9858 02:57:47 -53.300044 0.542482 BFGS: 9859 02:57:47 -53.334170 0.552622 BFGS: 9860 02:57:48 -52.519324 0.642891 BFGS: 9861 02:57:48 -53.363934 0.635198 BFGS: 9862 02:57:48 -52.546684 0.679817 BFGS: 9863 02:57:48 -52.557877 0.699835 BFGS: 9864 02:57:48 -53.302031 0.539584 BFGS: 9865 02:57:48 -53.335452 0.555831 BFGS: 9866 02:57:48 -52.518050 0.644491 BFGS: 9867 02:57:48 -53.364957 0.637968 BFGS: 9868 02:57:48 -52.545426 0.677609 BFGS: 9869 02:57:48 -52.556618 0.697611 BFGS: 9870 02:57:48 -53.303169 0.538459 BFGS: 9871 02:57:48 -53.336428 0.558569 BFGS: 9872 02:57:49 -52.516937 0.646100 BFGS: 9873 02:57:49 -53.365796 0.640399 BFGS: 9874 02:57:49 -52.544366 0.675764 BFGS: 9875 02:57:49 -52.555573 0.695782 BFGS: 9876 02:57:49 -53.304253 0.537380 BFGS: 9877 02:57:49 -53.337292 0.560914 BFGS: 9878 02:57:49 -52.515989 0.647549 BFGS: 9879 02:57:49 -53.366534 0.642508 BFGS: 9880 02:57:49 -52.543444 0.674167 BFGS: 9881 02:57:49 -52.554658 0.694193 BFGS: 9882 02:57:49 -53.305169 0.536576 BFGS: 9883 02:57:49 -53.338041 0.562980 BFGS: 9884 02:57:50 -52.515171 0.648824 BFGS: 9885 02:57:50 -53.367178 0.644381 BFGS: 9886 02:57:50 -52.542640 0.672774 BFGS: 9887 02:57:50 -52.553858 0.692806 BFGS: 9888 02:57:50 -53.305983 0.535903 BFGS: 9889 02:57:50 -53.338702 0.564826 BFGS: 9890 02:57:50 -52.514461 0.649933 BFGS: 9891 02:57:50 -52.561600 0.706220 BFGS: 9892 02:57:50 -53.300432 0.539359 BFGS: 9893 02:57:50 -53.333028 0.547255 BFGS: 9894 02:57:50 -52.522139 0.642820 BFGS: 9895 02:57:50 -53.362456 0.629672 BFGS: 9896 02:57:50 -52.548741 0.684068 BFGS: 9897 02:57:51 -52.559753 0.703855 BFGS: 9898 02:57:51 -53.301497 0.541035 BFGS: 9899 02:57:51 -53.334326 0.552086 BFGS: 9900 02:57:51 -52.520511 0.643786 BFGS: 9901 02:57:51 -53.363650 0.633817 BFGS: 9902 02:57:51 -52.547253 0.681376 BFGS: 9903 02:57:51 -52.558297 0.701166 BFGS: 9904 02:57:51 -53.302922 0.539001 BFGS: 9905 02:57:51 -53.335446 0.554882 BFGS: 9906 02:57:51 -52.519453 0.644789 BFGS: 9907 02:57:51 -53.364538 0.636247 BFGS: 9908 02:57:51 -52.546184 0.679492 BFGS: 9909 02:57:52 -52.557215 0.699239 BFGS: 9910 02:57:52 -53.304098 0.537625 BFGS: 9911 02:57:52 -53.336401 0.557645 BFGS: 9912 02:57:52 -52.518518 0.645899 BFGS: 9913 02:57:52 -53.365320 0.638559 BFGS: 9914 02:57:52 -52.545243 0.677825 BFGS: 9915 02:57:52 -52.556263 0.697542 BFGS: 9916 02:57:52 -53.305141 0.536460 BFGS: 9917 02:57:52 -53.337233 0.559960 BFGS: 9918 02:57:52 -52.517735 0.646894 BFGS: 9919 02:57:52 -53.365995 0.640529 BFGS: 9920 02:57:52 -52.544436 0.676405 BFGS: 9921 02:57:52 -52.555443 0.696092 BFGS: 9922 02:57:53 -53.306056 0.535510 BFGS: 9923 02:57:53 -53.337964 0.562023 BFGS: 9924 02:57:53 -52.517058 0.647774 BFGS: 9925 02:57:53 -53.366590 0.642289 BFGS: 9926 02:57:53 -52.543731 0.675159 BFGS: 9927 02:57:53 -52.554722 0.694817 BFGS: 9928 02:57:53 -53.306868 0.534702 BFGS: 9929 02:57:53 -53.338610 0.563862 BFGS: 9930 02:57:53 -52.516470 0.648540 BFGS: 9931 02:57:53 -52.562415 0.708313 BFGS: 9932 02:57:53 -53.300497 0.539406 BFGS: 9933 02:57:53 -53.332537 0.544856 BFGS: 9934 02:57:54 -52.524387 0.642463 BFGS: 9935 02:57:54 -53.361483 0.626407 BFGS: 9936 02:57:54 -52.550270 0.687286 BFGS: 9937 02:57:54 -52.561070 0.706703 BFGS: 9938 02:57:54 -53.302051 0.539706 BFGS: 9939 02:57:54 -53.333901 0.550139 BFGS: 9940 02:57:54 -52.522904 0.641590 BFGS: 9941 02:57:54 -53.362680 0.630649 BFGS: 9942 02:57:54 -52.548840 0.684605 BFGS: 9943 02:57:54 -52.559638 0.703998 BFGS: 9944 02:57:54 -53.303360 0.537902 BFGS: 9945 02:57:54 -53.334978 0.552780 BFGS: 9946 02:57:54 -52.521819 0.642510 BFGS: 9947 02:57:55 -53.363563 0.633045 BFGS: 9948 02:57:55 -52.547768 0.682720 BFGS: 9949 02:57:55 -52.558561 0.702078 BFGS: 9950 02:57:55 -53.304477 0.536515 BFGS: 9951 02:57:55 -53.335916 0.555536 BFGS: 9952 02:57:55 -52.520845 0.643557 BFGS: 9953 02:57:55 -53.364354 0.635397 BFGS: 9954 02:57:55 -52.546808 0.681000 BFGS: 9955 02:57:55 -52.557597 0.700341 BFGS: 9956 02:57:55 -53.305471 0.535353 BFGS: 9957 02:57:55 -53.336741 0.557847 BFGS: 9958 02:57:55 -52.520013 0.644510 BFGS: 9959 02:57:55 -53.365044 0.637414 BFGS: 9960 02:57:56 -52.545976 0.679519 BFGS: 9961 02:57:56 -52.556757 0.698839 BFGS: 9962 02:57:56 -53.306353 0.534386 BFGS: 9963 02:57:56 -53.337472 0.559930 BFGS: 9964 02:57:56 -52.519282 0.645364 BFGS: 9965 02:57:56 -53.365657 0.639234 BFGS: 9966 02:57:56 -52.545238 0.678201 BFGS: 9967 02:57:56 -52.556011 0.697504 BFGS: 9968 02:57:56 -53.307140 0.533554 BFGS: 9969 02:57:56 -53.338123 0.561796 BFGS: 9970 02:57:56 -52.518638 0.646116 BFGS: 9971 02:57:56 -53.366204 0.640873 BFGS: 9972 02:57:56 -52.544582 0.677026 BFGS: 9973 02:57:56 -52.555346 0.696311 BFGS: 9974 02:57:57 -53.307846 0.532827 BFGS: 9975 02:57:57 -53.338708 0.563488 BFGS: 9976 02:57:57 -52.518065 0.646778 BFGS: 9977 02:57:57 -53.366696 0.642365 BFGS: 9978 02:57:57 -52.543995 0.675966 BFGS: 9979 02:57:57 -52.554748 0.695235 BFGS: 9980 02:57:57 -53.308482 0.532180 BFGS: 9981 02:57:57 -53.339235 0.565032 BFGS: 9982 02:57:57 -52.517553 0.647361 BFGS: 9983 02:57:57 -52.562406 0.708883 BFGS: 9984 02:57:57 -53.301909 0.537455 BFGS: 9985 02:57:57 -53.333062 0.545379 BFGS: 9986 02:57:57 -52.525507 0.644664 BFGS: 9987 02:57:58 -53.361396 0.625806 BFGS: 9988 02:57:58 -52.550739 0.688553 BFGS: 9989 02:57:58 -52.561323 0.707590 BFGS: 9990 02:57:58 -53.303390 0.537213 BFGS: 9991 02:57:58 -53.334302 0.550679 BFGS: 9992 02:57:58 -52.524136 0.641856 BFGS: 9993 02:57:58 -53.362508 0.629964 BFGS: 9994 02:57:58 -52.549411 0.685925 BFGS: 9995 02:57:58 -52.559993 0.704975 BFGS: 9996 02:57:58 -53.304512 0.535716 BFGS: 9997 02:57:58 -53.335267 0.552952 BFGS: 9998 02:57:58 -52.523113 0.640861 BFGS: 9999 02:57:59 -53.363321 0.632128 BFGS: 10000 02:57:59 -52.548416 0.684188 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