element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 16:10:51 29.295040 5.414622 BFGS: 1 16:10:51 23.200506 4.554220 BFGS: 2 16:10:51 18.088837 3.813435 BFGS: 3 16:10:51 13.800313 3.181054 BFGS: 4 16:10:51 10.240639 2.673783 BFGS: 5 16:10:51 7.299960 2.242933 BFGS: 6 16:10:51 4.874569 1.874878 BFGS: 7 16:10:51 2.880902 1.559079 BFGS: 8 16:10:51 1.252409 1.286646 BFGS: 9 16:10:51 -0.063533 1.049852 BFGS: 10 16:10:51 -1.108212 0.875254 BFGS: 11 16:10:51 -1.913743 0.726677 BFGS: 12 16:10:51 -2.503544 0.596767 BFGS: 13 16:10:51 -2.891604 0.483739 BFGS: 14 16:10:51 -3.112320 0.384169 BFGS: 15 16:10:51 -3.217095 0.430279 BFGS: 16 16:10:51 -3.278565 0.445095 BFGS: 17 16:10:51 -3.421544 0.417855 BFGS: 18 16:10:51 -3.585582 0.414278 BFGS: 19 16:10:52 -3.767486 0.454608 BFGS: 20 16:10:52 -3.961109 0.478771 BFGS: 21 16:10:52 -4.158577 0.484730 BFGS: 22 16:10:52 -4.344959 0.471229 BFGS: 23 16:10:52 -4.507965 0.438958 BFGS: 24 16:10:52 -4.644408 0.388029 BFGS: 25 16:10:52 -4.750841 0.317496 BFGS: 26 16:10:52 -4.823539 0.326646 BFGS: 27 16:10:52 -4.866476 0.354357 BFGS: 28 16:10:52 -4.938156 0.371467 BFGS: 29 16:10:52 -5.062458 0.350676 BFGS: 30 16:10:52 -5.173063 0.277879 BFGS: 31 16:10:52 -5.253424 0.203208 BFGS: 32 16:10:52 -5.307269 0.199818 BFGS: 33 16:10:52 -5.320280 0.197366 BFGS: 34 16:10:52 -5.324402 0.196542 BFGS: 35 16:10:52 -5.331047 0.195040 BFGS: 36 16:10:52 -5.349636 0.189552 BFGS: 37 16:10:52 -5.375238 0.181767 BFGS: 38 16:10:52 -5.401779 0.174379 BFGS: 39 16:10:52 -5.429534 0.167251 BFGS: 40 16:10:52 -5.458174 0.160317 BFGS: 41 16:10:52 -5.487399 0.153647 BFGS: 42 16:10:52 -5.516996 0.151307 BFGS: 43 16:10:52 -5.546827 0.160305 BFGS: 44 16:10:52 -5.576837 0.170205 BFGS: 45 16:10:52 -5.607010 0.181093 BFGS: 46 16:10:52 -5.637795 0.192608 BFGS: 47 16:10:52 -5.669390 0.204697 BFGS: 48 16:10:52 -5.701762 0.217468 BFGS: 49 16:10:52 -5.734680 0.231096 BFGS: 50 16:10:52 -5.767772 0.245753 BFGS: 51 16:10:52 -5.800568 0.261579 BFGS: 52 16:10:52 -5.832509 0.278586 BFGS: 53 16:10:52 -5.863500 0.295826 BFGS: 54 16:10:52 -5.893403 0.312494 BFGS: 55 16:10:52 -5.922093 0.327847 BFGS: 56 16:10:52 -5.949467 0.341205 BFGS: 57 16:10:52 -5.975443 0.351956 BFGS: 58 16:10:52 -5.999945 0.359575 BFGS: 59 16:10:52 -6.022882 0.363641 BFGS: 60 16:10:52 -6.044134 0.363850 BFGS: 61 16:10:52 -6.063555 0.360038 BFGS: 62 16:10:52 -6.080986 0.352193 BFGS: 63 16:10:52 -6.096298 0.340492 BFGS: 64 16:10:52 -6.109480 0.325349 BFGS: 65 16:10:52 -6.120819 0.307526 BFGS: 66 16:10:52 -6.131269 0.288335 BFGS: 67 16:10:52 -6.142905 0.311939 BFGS: 68 16:10:52 -6.158275 0.327780 BFGS: 69 16:10:52 -6.178733 0.332906 BFGS: 70 16:10:52 -6.204241 0.327024 BFGS: 71 16:10:52 -6.233934 0.310784 BFGS: 72 16:10:52 -6.266444 0.285287 BFGS: 73 16:10:52 -6.300066 0.251925 BFGS: 74 16:10:52 -6.332929 0.223824 BFGS: 75 16:10:52 -6.363214 0.220254 BFGS: 76 16:10:52 -6.389347 0.215996 BFGS: 77 16:10:52 -6.410129 0.211295 BFGS: 78 16:10:52 -6.424872 0.206723 BFGS: 79 16:10:52 -6.433036 0.204258 BFGS: 80 16:10:52 -6.438287 0.204610 BFGS: 81 16:10:52 -6.448977 0.210297 BFGS: 82 16:10:52 -6.460762 0.218535 BFGS: 83 16:10:52 -6.477439 0.219751 BFGS: 84 16:10:52 -6.497288 0.193220 BFGS: 85 16:10:52 -6.513829 0.154922 BFGS: 86 16:10:52 -6.521674 0.148564 BFGS: 87 16:10:52 -6.525334 0.144969 BFGS: 88 16:10:52 -6.526186 0.144533 BFGS: 89 16:10:52 -6.528320 0.143062 BFGS: 90 16:10:52 -6.532144 0.139363 BFGS: 91 16:10:52 -6.540166 0.148695 BFGS: 92 16:10:52 -6.550628 0.171013 BFGS: 93 16:10:52 -6.558212 0.189579 BFGS: 94 16:10:52 -6.560765 0.192911 BFGS: 95 16:10:52 -6.561345 0.190373 BFGS: 96 16:10:52 -6.561777 0.188185 BFGS: 97 16:10:52 -6.562981 0.184120 BFGS: 98 16:10:52 -6.565696 0.178810 BFGS: 99 16:10:52 -6.570708 0.174065 BFGS: 100 16:10:52 -6.575833 0.172267 BFGS: 101 16:10:52 -6.581170 0.172096 BFGS: 102 16:10:52 -6.586598 0.172983 BFGS: 103 16:10:52 -6.591980 0.174624 BFGS: 104 16:10:52 -6.597188 0.176830 BFGS: 105 16:10:52 -6.602111 0.179472 BFGS: 106 16:10:52 -6.606658 0.182456 BFGS: 107 16:10:52 -6.610761 0.185715 BFGS: 108 16:10:52 -6.614373 0.189197 BFGS: 109 16:10:52 -6.617468 0.192865 BFGS: 110 16:10:52 -6.620043 0.196686 BFGS: 111 16:10:52 -6.622124 0.200630 BFGS: 112 16:10:52 -6.623785 0.204660 BFGS: 113 16:10:52 -6.625181 0.208715 BFGS: 114 16:10:52 -6.626590 0.212681 BFGS: 115 16:10:52 -6.628361 0.216375 BFGS: 116 16:10:52 -6.630735 0.219616 BFGS: 117 16:10:52 -6.633781 0.222298 BFGS: 118 16:10:52 -6.637452 0.224390 BFGS: 119 16:10:52 -6.641650 0.225905 BFGS: 120 16:10:52 -6.646243 0.226883 BFGS: 121 16:10:52 -6.651086 0.227382 BFGS: 122 16:10:52 -6.656020 0.227467 BFGS: 123 16:10:52 -6.660889 0.227208 BFGS: 124 16:10:52 -6.665546 0.226673 BFGS: 125 16:10:52 -6.669857 0.225926 BFGS: 126 16:10:52 -6.673710 0.225020 BFGS: 127 16:10:52 -6.677014 0.223994 BFGS: 128 16:10:52 -6.679697 0.222872 BFGS: 129 16:10:52 -6.681707 0.221657 BFGS: 130 16:10:52 -6.683015 0.220314 BFGS: 131 16:10:52 -6.683632 0.218763 BFGS: 132 16:10:52 -6.683844 0.218103 BFGS: 133 16:10:52 -6.685097 0.213490 BFGS: 134 16:10:52 -6.686744 0.207014 BFGS: 135 16:10:52 -6.689864 0.195144 BFGS: 136 16:10:52 -6.693092 0.184453 BFGS: 137 16:10:52 -6.696650 0.174730 BFGS: 138 16:10:52 -6.700497 0.165844 BFGS: 139 16:10:52 -6.704513 0.157645 BFGS: 140 16:10:52 -6.708531 0.149968 BFGS: 141 16:10:52 -6.712342 0.142652 BFGS: 142 16:10:52 -6.715132 0.136952 BFGS: 143 16:10:52 -6.716881 0.133126 BFGS: 144 16:10:52 -6.718023 0.130536 BFGS: 145 16:10:52 -6.718776 0.128908 BFGS: 146 16:10:52 -6.719273 0.128142 BFGS: 147 16:10:52 -6.719616 0.128267 BFGS: 148 16:10:52 -6.719905 0.129445 BFGS: 149 16:10:52 -6.720224 0.131695 BFGS: 150 16:10:52 -6.720715 0.135468 BFGS: 151 16:10:52 -6.721419 0.139883 BFGS: 152 16:10:52 -6.722504 0.143868 BFGS: 153 16:10:52 -6.723885 0.144525 BFGS: 154 16:10:52 -6.724688 0.139936 BFGS: 155 16:10:52 -6.724906 0.135730 BFGS: 156 16:10:52 -6.724959 0.133742 BFGS: 157 16:10:52 -6.724971 0.133483 BFGS: 158 16:10:52 -6.724983 0.133246 BFGS: 159 16:10:52 -6.724988 0.133264 BFGS: 160 16:10:52 -6.725015 0.133468 BFGS: 161 16:10:52 -6.725063 0.133798 BFGS: 162 16:10:52 -6.725195 0.134488 BFGS: 163 16:10:52 -6.725514 0.135604 BFGS: 164 16:10:52 -6.726343 0.137456 BFGS: 165 16:10:52 -6.728456 0.140293 BFGS: 166 16:10:52 -6.732974 0.143498 BFGS: 167 16:10:52 -6.738514 0.145277 BFGS: 168 16:10:52 -6.744956 0.146134 BFGS: 169 16:10:52 -6.752064 0.146382 BFGS: 170 16:10:52 -6.759662 0.146195 BFGS: 171 16:10:53 -6.767628 0.145672 BFGS: 172 16:10:53 -6.775871 0.144877 BFGS: 173 16:10:53 -6.784321 0.143853 BFGS: 174 16:10:53 -6.792917 0.142633 BFGS: 175 16:10:53 -6.801602 0.141246 BFGS: 176 16:10:53 -6.810321 0.139717 BFGS: 177 16:10:53 -6.819016 0.138076 BFGS: 178 16:10:53 -6.827621 0.136355 BFGS: 179 16:10:53 -6.836067 0.134595 BFGS: 180 16:10:53 -6.844273 0.132846 BFGS: 181 16:10:53 -6.852172 0.131165 BFGS: 182 16:10:53 -6.859777 0.129578 BFGS: 183 16:10:53 -6.867785 0.127777 BFGS: 184 16:10:53 -6.875558 0.126022 BFGS: 185 16:10:53 -6.884187 0.123265 BFGS: 186 16:10:53 -6.892479 0.120697 BFGS: 187 16:10:53 -6.901566 0.118050 BFGS: 188 16:10:53 -6.910943 0.114913 BFGS: 189 16:10:53 -6.920215 0.111557 BFGS: 190 16:10:53 -6.929341 0.108039 BFGS: 191 16:10:53 -6.938298 0.104399 BFGS: 192 16:10:53 -6.947077 0.100679 BFGS: 193 16:10:53 -6.955681 0.096926 BFGS: 194 16:10:53 -6.964135 0.093229 BFGS: 195 16:10:53 -6.972531 0.089871 BFGS: 196 16:10:53 -6.981342 0.086158 BFGS: 197 16:10:53 -6.990250 0.082452 BFGS: 198 16:10:53 -6.999238 0.078728 BFGS: 199 16:10:53 -7.008252 0.075014 BFGS: 200 16:10:53 -7.017263 0.071352 BFGS: 201 16:10:53 -7.026277 0.072197 BFGS: 202 16:10:53 -7.035280 0.073097 BFGS: 203 16:10:53 -7.044263 0.073894 BFGS: 204 16:10:53 -7.053213 0.074581 BFGS: 205 16:10:53 -7.062120 0.075156 BFGS: 206 16:10:53 -7.070972 0.075620 BFGS: 207 16:10:53 -7.079762 0.077320 BFGS: 208 16:10:53 -7.088480 0.079332 BFGS: 209 16:10:53 -7.097121 0.081159 BFGS: 210 16:10:53 -7.105682 0.082806 BFGS: 211 16:10:53 -7.114161 0.084282 BFGS: 212 16:10:53 -7.122558 0.085595 BFGS: 213 16:10:53 -7.130879 0.086754 BFGS: 214 16:10:53 -7.139127 0.087769 BFGS: 215 16:10:53 -7.147310 0.088648 BFGS: 216 16:10:53 -7.155438 0.089398 BFGS: 217 16:10:53 -7.163520 0.090025 BFGS: 218 16:10:53 -7.171569 0.090529 BFGS: 219 16:10:53 -7.179595 0.090909 BFGS: 220 16:10:53 -7.187608 0.091160 BFGS: 221 16:10:53 -7.195617 0.091275 BFGS: 222 16:10:53 -7.203630 0.091243 BFGS: 223 16:10:53 -7.211650 0.091052 BFGS: 224 16:10:53 -7.219683 0.090690 BFGS: 225 16:10:53 -7.227732 0.090143 BFGS: 226 16:10:53 -7.235799 0.089394 BFGS: 227 16:10:53 -7.243886 0.088426 BFGS: 228 16:10:53 -7.251992 0.087220 BFGS: 229 16:10:53 -7.260118 0.085754 BFGS: 230 16:10:53 -7.268261 0.084006 BFGS: 231 16:10:53 -7.276418 0.081950 BFGS: 232 16:10:53 -7.284586 0.079559 BFGS: 233 16:10:53 -7.292762 0.076803 BFGS: 234 16:10:53 -7.300944 0.073650 BFGS: 235 16:10:53 -7.309134 0.070061 BFGS: 236 16:10:53 -7.317338 0.065991 BFGS: 237 16:10:53 -7.325571 0.061388 BFGS: 238 16:10:53 -7.333862 0.056186 BFGS: 239 16:10:53 -7.342265 0.050299 BFGS: 240 16:10:53 -7.350871 0.043619 BFGS: 241 16:10:53 -7.358962 0.036801 BFGS: 242 16:10:53 -7.366565 0.037090 BFGS: 243 16:10:53 -7.373899 0.040408 BFGS: 244 16:10:53 -7.381156 0.044244 BFGS: 245 16:10:53 -7.388458 0.048543 BFGS: 246 16:10:53 -7.395671 0.054907 BFGS: 247 16:10:53 -7.411229 0.067486 BFGS: 248 16:10:53 -7.430135 0.069367 BFGS: 249 16:10:53 -7.453170 0.079554 BFGS: 250 16:10:53 -7.476562 0.089238 BFGS: 251 16:10:53 -7.494083 0.097353 BFGS: 252 16:10:53 -7.513399 0.096948 BFGS: 253 16:10:53 -7.532838 0.094471 BFGS: 254 16:10:53 -7.545220 0.090073 BFGS: 255 16:10:53 -7.554759 0.085577 BFGS: 256 16:10:53 -7.562274 0.080936 BFGS: 257 16:10:53 -7.568245 0.076292 BFGS: 258 16:10:53 -7.572923 0.071630 BFGS: 259 16:10:53 -7.576481 0.066991 BFGS: 260 16:10:53 -7.579057 0.062374 BFGS: 261 16:10:53 -7.580765 0.057812 BFGS: 262 16:10:53 -7.581725 0.053307 BFGS: 263 16:10:53 -7.582078 0.049153 BFGS: 264 16:10:53 -7.582156 0.048315 BFGS: 265 16:10:53 -7.582327 0.046470 BFGS: 266 16:10:53 -7.582362 0.046370 BFGS: 267 16:10:53 -7.582382 0.046419 BFGS: 268 16:10:53 -7.582392 0.046457 BFGS: 269 16:10:53 -7.582399 0.046273 BFGS: 270 16:10:53 -7.582404 0.045977 BFGS: 271 16:10:53 -7.582408 0.045575 BFGS: 272 16:10:53 -7.582410 0.045390 BFGS: 273 16:10:53 -7.582411 0.045273 BFGS: 274 16:10:53 -7.582411 0.045284 BFGS: 275 16:10:53 -7.582411 0.045313 BFGS: 276 16:10:53 -7.582411 0.045318 BFGS: 277 16:10:53 -7.582412 0.045302 BFGS: 278 16:10:53 -7.582412 0.045297 BFGS: 279 16:10:53 -7.582412 0.045275 BFGS: 280 16:10:53 -7.582412 0.045258 BFGS: 281 16:10:53 -7.582412 0.045225 BFGS: 282 16:10:53 -7.582413 0.045181 BFGS: 283 16:10:53 -7.582414 0.045107 BFGS: 284 16:10:53 -7.582419 0.044991 BFGS: 285 16:10:54 -7.582430 0.044797 BFGS: 286 16:10:54 -7.582461 0.044470 BFGS: 287 16:10:54 -7.582540 0.044278 BFGS: 288 16:10:54 -7.582747 0.046184 BFGS: 289 16:10:54 -7.583280 0.048902 BFGS: 290 16:10:54 -7.584618 0.052241 BFGS: 291 16:10:54 -7.587029 0.053950 BFGS: 292 16:10:54 -7.590093 0.052994 BFGS: 293 16:10:54 -7.593699 0.049772 BFGS: 294 16:10:54 -7.597616 0.044602 BFGS: 295 16:10:54 -7.601558 0.037713 BFGS: 296 16:10:54 -7.605204 0.029239 BFGS: 297 16:10:54 -7.608209 0.019137 BFGS: 298 16:10:54 -7.610132 0.006895 BFGS: 299 16:10:54 -7.610461 0.002588 BFGS: 300 16:10:54 -7.610497 0.001364 BFGS: 301 16:10:54 -7.610521 0.000216 BFGS: 302 16:10:54 -7.610522 0.000092 BFGS: 303 16:10:54 -7.610522 0.000018 BFGS: 304 16:10:54 -7.610522 0.000005 BFGS: 305 16:10:54 -7.610522 0.000001 BFGS: 306 16:10:54 -7.610522 0.000000 BFGS: 307 16:10:54 -7.610522 0.000000 BFGS: 308 16:10:54 -7.610522 0.000000 Minimization converged after 308 steps. Maximum force component: 2.3814690368372322e-09 eV/Angstrom Maximum stress component: 4.200421969772439e-11 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'] basis = [[5.33643596e-85 2.99610000e-34 3.25077975e-01] [5.00000000e-01 5.00000000e-01 1.74922025e-01] [0.00000000e+00 1.48201626e-33 6.74922025e-01] [5.00000000e-01 5.00000000e-01 8.25077975e-01] [6.10573774e-01 2.71418160e-01 4.47477639e-36] [3.89426226e-01 7.28581840e-01 0.00000000e+00] [8.89426226e-01 7.71418160e-01 5.00000000e-01] [1.10573774e-01 2.28581840e-01 5.00000000e-01] [2.52265394e-01 2.39476515e-02 1.18771484e-01] [7.47734606e-01 9.76052348e-01 1.18771484e-01] [2.47734606e-01 5.23947652e-01 3.81228516e-01] [7.52265394e-01 4.76052348e-01 3.81228516e-01] [7.47734606e-01 9.76052348e-01 8.81228516e-01] [2.52265394e-01 2.39476515e-02 8.81228516e-01] [7.52265394e-01 4.76052348e-01 6.18771484e-01] [2.47734606e-01 5.23947652e-01 6.18771484e-01] [9.84021983e-01 3.13661782e-01 1.97924809e-01] [1.59780167e-02 6.86338218e-01 1.97924809e-01] [5.15978017e-01 8.13661782e-01 3.02075191e-01] [4.84021983e-01 1.86338218e-01 3.02075191e-01] [1.59780167e-02 6.86338218e-01 8.02075191e-01] [9.84021983e-01 3.13661782e-01 8.02075191e-01] [4.84021983e-01 1.86338218e-01 6.97924809e-01] [5.15978017e-01 8.13661782e-01 6.97924809e-01]] cellpar = Cell([[5.787635374079898, -2.976330868264692e-36, 0.0], [-1.596337408834454e-35, 8.502894696241869, 0.0], [0.0, 0.0, 13.252708500133117]]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.35564348e-10] [-1.11465803e-33 5.73220474e-70 1.35564348e-10] [ 0.00000000e+00 0.00000000e+00 1.35564348e-10] [ 1.11465803e-33 -5.73220474e-70 -1.35564348e-10] [ 1.01359982e-09 7.81674854e-10 0.00000000e+00] [-1.01359982e-09 -7.81674854e-10 0.00000000e+00] [-1.01359982e-09 7.81674854e-10 0.00000000e+00] [ 1.01359982e-09 -7.81674854e-10 0.00000000e+00] [-4.94334191e-10 1.16012326e-09 -1.52046886e-09] [ 4.94334191e-10 -1.16012326e-09 -1.52046886e-09] [ 4.94334191e-10 1.16012326e-09 1.52046886e-09] [-4.94334191e-10 -1.16012326e-09 1.52046886e-09] [ 4.94334191e-10 -1.16012326e-09 1.52046886e-09] [-4.94334191e-10 1.16012326e-09 1.52046886e-09] [-4.94334191e-10 -1.16012326e-09 -1.52046886e-09] [ 4.94334191e-10 1.16012326e-09 -1.52046886e-09] [ 8.92271244e-10 -2.28798543e-09 -2.38146904e-09] [-8.92271244e-10 2.28798543e-09 -2.38146904e-09] [-8.92271244e-10 -2.28798543e-09 2.38146904e-09] [ 8.92271244e-10 2.28798543e-09 2.38146904e-09] [-8.92271244e-10 2.28798543e-09 2.38146904e-09] [ 8.92271244e-10 -2.28798543e-09 2.38146904e-09] [ 8.92271244e-10 2.28798543e-09 -2.38146904e-09] [-8.92271244e-10 -2.28798543e-09 -2.38146904e-09]] stress = [-3.35892286e-11 3.76747717e-13 4.20042197e-11 0.00000000e+00 0.00000000e+00 -3.13085179e-35] energy per atom = -0.3171050810673211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0