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 09:47:40 29.295040 5.414622 BFGS: 1 09:47:40 23.200506 4.554220 BFGS: 2 09:47:40 18.088837 3.813435 BFGS: 3 09:47:40 13.800313 3.181054 BFGS: 4 09:47:40 10.240639 2.673783 BFGS: 5 09:47:40 7.299960 2.242933 BFGS: 6 09:47:40 4.874569 1.874878 BFGS: 7 09:47:40 2.880902 1.559079 BFGS: 8 09:47:40 1.252409 1.286646 BFGS: 9 09:47:40 -0.063533 1.049852 BFGS: 10 09:47:40 -1.108212 0.875254 BFGS: 11 09:47:40 -1.913743 0.726677 BFGS: 12 09:47:40 -2.503544 0.596767 BFGS: 13 09:47:40 -2.891604 0.483739 BFGS: 14 09:47:40 -3.112320 0.384169 BFGS: 15 09:47:40 -3.217095 0.430279 BFGS: 16 09:47:40 -3.278565 0.445095 BFGS: 17 09:47:40 -3.421544 0.417855 BFGS: 18 09:47:40 -3.585582 0.414278 BFGS: 19 09:47:40 -3.767486 0.454608 BFGS: 20 09:47:40 -3.961109 0.478771 BFGS: 21 09:47:40 -4.158577 0.484730 BFGS: 22 09:47:40 -4.344959 0.471229 BFGS: 23 09:47:41 -4.507965 0.438958 BFGS: 24 09:47:41 -4.644408 0.388029 BFGS: 25 09:47:41 -4.750841 0.317496 BFGS: 26 09:47:41 -4.823539 0.326646 BFGS: 27 09:47:41 -4.866476 0.354357 BFGS: 28 09:47:41 -4.938156 0.371467 BFGS: 29 09:47:41 -5.062458 0.350676 BFGS: 30 09:47:41 -5.173063 0.277879 BFGS: 31 09:47:41 -5.253424 0.203208 BFGS: 32 09:47:41 -5.307269 0.199818 BFGS: 33 09:47:41 -5.320280 0.197366 BFGS: 34 09:47:42 -5.324402 0.196542 BFGS: 35 09:47:42 -5.331047 0.195040 BFGS: 36 09:47:42 -5.349636 0.189552 BFGS: 37 09:47:42 -5.375238 0.181767 BFGS: 38 09:47:42 -5.401779 0.174379 BFGS: 39 09:47:42 -5.429534 0.167251 BFGS: 40 09:47:42 -5.458174 0.160317 BFGS: 41 09:47:42 -5.487399 0.153647 BFGS: 42 09:47:42 -5.516996 0.151307 BFGS: 43 09:47:42 -5.546827 0.160305 BFGS: 44 09:47:42 -5.576837 0.170205 BFGS: 45 09:47:42 -5.607010 0.181093 BFGS: 46 09:47:42 -5.637795 0.192608 BFGS: 47 09:47:42 -5.669390 0.204697 BFGS: 48 09:47:42 -5.701762 0.217468 BFGS: 49 09:47:42 -5.734680 0.231096 BFGS: 50 09:47:42 -5.767772 0.245753 BFGS: 51 09:47:42 -5.800568 0.261579 BFGS: 52 09:47:42 -5.832509 0.278586 BFGS: 53 09:47:42 -5.863500 0.295826 BFGS: 54 09:47:43 -5.893403 0.312494 BFGS: 55 09:47:43 -5.922093 0.327847 BFGS: 56 09:47:43 -5.949467 0.341205 BFGS: 57 09:47:43 -5.975443 0.351956 BFGS: 58 09:47:43 -5.999945 0.359575 BFGS: 59 09:47:43 -6.022882 0.363641 BFGS: 60 09:47:43 -6.044134 0.363850 BFGS: 61 09:47:43 -6.063555 0.360038 BFGS: 62 09:47:43 -6.080986 0.352193 BFGS: 63 09:47:43 -6.096298 0.340492 BFGS: 64 09:47:43 -6.109480 0.325349 BFGS: 65 09:47:43 -6.120819 0.307526 BFGS: 66 09:47:43 -6.131269 0.288335 BFGS: 67 09:47:43 -6.142905 0.311939 BFGS: 68 09:47:43 -6.158275 0.327780 BFGS: 69 09:47:43 -6.178733 0.332906 BFGS: 70 09:47:43 -6.204241 0.327024 BFGS: 71 09:47:43 -6.233934 0.310784 BFGS: 72 09:47:43 -6.266444 0.285287 BFGS: 73 09:47:43 -6.300066 0.251925 BFGS: 74 09:47:43 -6.332929 0.223824 BFGS: 75 09:47:43 -6.363214 0.220254 BFGS: 76 09:47:44 -6.389347 0.215996 BFGS: 77 09:47:44 -6.410129 0.211295 BFGS: 78 09:47:44 -6.424872 0.206723 BFGS: 79 09:47:44 -6.433036 0.204258 BFGS: 80 09:47:44 -6.438287 0.204610 BFGS: 81 09:47:44 -6.448977 0.210297 BFGS: 82 09:47:44 -6.460762 0.218535 BFGS: 83 09:47:44 -6.477439 0.219751 BFGS: 84 09:47:44 -6.497288 0.193220 BFGS: 85 09:47:44 -6.513829 0.154922 BFGS: 86 09:47:44 -6.521674 0.148564 BFGS: 87 09:47:44 -6.525334 0.144969 BFGS: 88 09:47:44 -6.526186 0.144533 BFGS: 89 09:47:45 -6.528320 0.143062 BFGS: 90 09:47:45 -6.532144 0.139363 BFGS: 91 09:47:45 -6.540166 0.148695 BFGS: 92 09:47:45 -6.550628 0.171013 BFGS: 93 09:47:45 -6.558212 0.189579 BFGS: 94 09:47:45 -6.560765 0.192911 BFGS: 95 09:47:45 -6.561345 0.190373 BFGS: 96 09:47:45 -6.561777 0.188185 BFGS: 97 09:47:45 -6.562981 0.184120 BFGS: 98 09:47:45 -6.565696 0.178810 BFGS: 99 09:47:45 -6.570708 0.174065 BFGS: 100 09:47:45 -6.575833 0.172267 BFGS: 101 09:47:45 -6.581170 0.172096 BFGS: 102 09:47:45 -6.586598 0.172983 BFGS: 103 09:47:45 -6.591980 0.174624 BFGS: 104 09:47:45 -6.597188 0.176830 BFGS: 105 09:47:45 -6.602111 0.179472 BFGS: 106 09:47:45 -6.606658 0.182456 BFGS: 107 09:47:45 -6.610761 0.185715 BFGS: 108 09:47:46 -6.614373 0.189197 BFGS: 109 09:47:46 -6.617468 0.192865 BFGS: 110 09:47:46 -6.620043 0.196686 BFGS: 111 09:47:46 -6.622124 0.200630 BFGS: 112 09:47:46 -6.623785 0.204660 BFGS: 113 09:47:46 -6.625181 0.208715 BFGS: 114 09:47:46 -6.626590 0.212681 BFGS: 115 09:47:46 -6.628361 0.216375 BFGS: 116 09:47:46 -6.630735 0.219616 BFGS: 117 09:47:46 -6.633781 0.222298 BFGS: 118 09:47:46 -6.637452 0.224390 BFGS: 119 09:47:47 -6.641650 0.225905 BFGS: 120 09:47:47 -6.646243 0.226883 BFGS: 121 09:47:47 -6.651086 0.227382 BFGS: 122 09:47:47 -6.656020 0.227467 BFGS: 123 09:47:47 -6.660889 0.227208 BFGS: 124 09:47:47 -6.665546 0.226673 BFGS: 125 09:47:47 -6.669857 0.225926 BFGS: 126 09:47:47 -6.673710 0.225020 BFGS: 127 09:47:47 -6.677014 0.223994 BFGS: 128 09:47:47 -6.679697 0.222872 BFGS: 129 09:47:47 -6.681707 0.221657 BFGS: 130 09:47:47 -6.683015 0.220314 BFGS: 131 09:47:48 -6.683632 0.218763 BFGS: 132 09:47:48 -6.683844 0.218103 BFGS: 133 09:47:48 -6.685097 0.213490 BFGS: 134 09:47:48 -6.686744 0.207014 BFGS: 135 09:47:48 -6.689864 0.195144 BFGS: 136 09:47:48 -6.693092 0.184453 BFGS: 137 09:47:48 -6.696650 0.174730 BFGS: 138 09:47:48 -6.700497 0.165844 BFGS: 139 09:47:48 -6.704513 0.157645 BFGS: 140 09:47:48 -6.708531 0.149968 BFGS: 141 09:47:48 -6.712342 0.142652 BFGS: 142 09:47:48 -6.715132 0.136952 BFGS: 143 09:47:48 -6.716881 0.133126 BFGS: 144 09:47:49 -6.718023 0.130536 BFGS: 145 09:47:49 -6.718776 0.128908 BFGS: 146 09:47:49 -6.719273 0.128142 BFGS: 147 09:47:49 -6.719616 0.128267 BFGS: 148 09:47:49 -6.719905 0.129445 BFGS: 149 09:47:49 -6.720224 0.131695 BFGS: 150 09:47:49 -6.720715 0.135468 BFGS: 151 09:47:49 -6.721419 0.139883 BFGS: 152 09:47:49 -6.722504 0.143868 BFGS: 153 09:47:49 -6.723885 0.144525 BFGS: 154 09:47:49 -6.724688 0.139936 BFGS: 155 09:47:49 -6.724906 0.135730 BFGS: 156 09:47:50 -6.724959 0.133742 BFGS: 157 09:47:50 -6.724971 0.133483 BFGS: 158 09:47:50 -6.724983 0.133246 BFGS: 159 09:47:50 -6.724988 0.133264 BFGS: 160 09:47:50 -6.725015 0.133468 BFGS: 161 09:47:50 -6.725063 0.133798 BFGS: 162 09:47:50 -6.725195 0.134488 BFGS: 163 09:47:50 -6.725514 0.135604 BFGS: 164 09:47:50 -6.726343 0.137456 BFGS: 165 09:47:50 -6.728456 0.140293 BFGS: 166 09:47:50 -6.732974 0.143498 BFGS: 167 09:47:50 -6.738514 0.145277 BFGS: 168 09:47:50 -6.744956 0.146134 BFGS: 169 09:47:50 -6.752064 0.146382 BFGS: 170 09:47:51 -6.759662 0.146195 BFGS: 171 09:47:51 -6.767628 0.145672 BFGS: 172 09:47:51 -6.775871 0.144877 BFGS: 173 09:47:51 -6.784321 0.143853 BFGS: 174 09:47:51 -6.792917 0.142633 BFGS: 175 09:47:51 -6.801602 0.141246 BFGS: 176 09:47:51 -6.810321 0.139717 BFGS: 177 09:47:52 -6.819016 0.138076 BFGS: 178 09:47:52 -6.827621 0.136355 BFGS: 179 09:47:52 -6.836067 0.134595 BFGS: 180 09:47:52 -6.844273 0.132846 BFGS: 181 09:47:52 -6.852172 0.131165 BFGS: 182 09:47:52 -6.859777 0.129578 BFGS: 183 09:47:52 -6.867785 0.127777 BFGS: 184 09:47:52 -6.875558 0.126022 BFGS: 185 09:47:52 -6.884187 0.123265 BFGS: 186 09:47:52 -6.892479 0.120697 BFGS: 187 09:47:53 -6.901566 0.118050 BFGS: 188 09:47:53 -6.910943 0.114913 BFGS: 189 09:47:53 -6.920214 0.111557 BFGS: 190 09:47:53 -6.929340 0.108039 BFGS: 191 09:47:53 -6.938297 0.104400 BFGS: 192 09:47:53 -6.947076 0.100679 BFGS: 193 09:47:53 -6.955680 0.096926 BFGS: 194 09:47:53 -6.964134 0.093229 BFGS: 195 09:47:54 -6.972530 0.089871 BFGS: 196 09:47:54 -6.981341 0.086159 BFGS: 197 09:47:54 -6.990249 0.082452 BFGS: 198 09:47:54 -6.999238 0.078728 BFGS: 199 09:47:54 -7.008253 0.075014 BFGS: 200 09:47:54 -7.017264 0.071351 BFGS: 201 09:47:54 -7.026279 0.072200 BFGS: 202 09:47:54 -7.035283 0.073101 BFGS: 203 09:47:54 -7.044266 0.073898 BFGS: 204 09:47:55 -7.053217 0.074586 BFGS: 205 09:47:55 -7.062124 0.075161 BFGS: 206 09:47:55 -7.070977 0.075626 BFGS: 207 09:47:55 -7.079766 0.077322 BFGS: 208 09:47:55 -7.088484 0.079333 BFGS: 209 09:47:55 -7.097125 0.081160 BFGS: 210 09:47:55 -7.105685 0.082808 BFGS: 211 09:47:55 -7.114163 0.084285 BFGS: 212 09:47:55 -7.122560 0.085598 BFGS: 213 09:47:55 -7.130879 0.086759 BFGS: 214 09:47:55 -7.139125 0.087775 BFGS: 215 09:47:55 -7.147307 0.088657 BFGS: 216 09:47:56 -7.155434 0.089410 BFGS: 217 09:47:56 -7.163515 0.090039 BFGS: 218 09:47:56 -7.171563 0.090546 BFGS: 219 09:47:56 -7.179588 0.090929 BFGS: 220 09:47:56 -7.187600 0.091184 BFGS: 221 09:47:56 -7.195609 0.091301 BFGS: 222 09:47:56 -7.203621 0.091272 BFGS: 223 09:47:56 -7.211641 0.091084 BFGS: 224 09:47:56 -7.219674 0.090724 BFGS: 225 09:47:56 -7.227722 0.090179 BFGS: 226 09:47:56 -7.235789 0.089432 BFGS: 227 09:47:56 -7.243875 0.088466 BFGS: 228 09:47:56 -7.251981 0.087262 BFGS: 229 09:47:56 -7.260106 0.085798 BFGS: 230 09:47:56 -7.268247 0.084051 BFGS: 231 09:47:57 -7.276403 0.081996 BFGS: 232 09:47:57 -7.284570 0.079606 BFGS: 233 09:47:57 -7.292744 0.076852 BFGS: 234 09:47:57 -7.300923 0.073699 BFGS: 235 09:47:57 -7.309110 0.070112 BFGS: 236 09:47:57 -7.317310 0.066044 BFGS: 237 09:47:57 -7.325538 0.061442 BFGS: 238 09:47:57 -7.333823 0.056241 BFGS: 239 09:47:57 -7.342217 0.050356 BFGS: 240 09:47:57 -7.350812 0.043678 BFGS: 241 09:47:57 -7.358900 0.036850 BFGS: 242 09:47:57 -7.366496 0.037048 BFGS: 243 09:47:57 -7.373820 0.040359 BFGS: 244 09:47:58 -7.381064 0.044187 BFGS: 245 09:47:58 -7.388350 0.048479 BFGS: 246 09:47:58 -7.395570 0.054858 BFGS: 247 09:47:58 -7.404565 0.064160 BFGS: 248 09:47:58 -7.417769 0.069309 BFGS: 249 09:47:58 -7.437616 0.077827 BFGS: 250 09:47:58 -7.462790 0.077977 BFGS: 251 09:47:58 -7.486847 0.081788 BFGS: 252 09:47:58 -7.508816 0.085617 BFGS: 253 09:47:58 -7.524786 0.085703 BFGS: 254 09:47:58 -7.536319 0.084685 BFGS: 255 09:47:58 -7.544944 0.088125 BFGS: 256 09:47:59 -7.551684 0.094010 BFGS: 257 09:47:59 -7.557281 0.095633 BFGS: 258 09:47:59 -7.562330 0.089951 BFGS: 259 09:47:59 -7.567049 0.078721 BFGS: 260 09:47:59 -7.571566 0.075693 BFGS: 261 09:47:59 -7.575751 0.071287 BFGS: 262 09:47:59 -7.579460 0.064390 BFGS: 263 09:47:59 -7.580940 0.058806 BFGS: 264 09:47:59 -7.581715 0.054091 BFGS: 265 09:47:59 -7.582107 0.050164 BFGS: 266 09:47:59 -7.582319 0.047705 BFGS: 267 09:47:59 -7.582418 0.046511 BFGS: 268 09:47:59 -7.582462 0.045926 BFGS: 269 09:47:59 -7.582484 0.045585 BFGS: 270 09:47:59 -7.582497 0.045366 BFGS: 271 09:47:59 -7.582509 0.045268 BFGS: 272 09:47:59 -7.582518 0.045914 BFGS: 273 09:47:59 -7.582523 0.046374 BFGS: 274 09:47:59 -7.582526 0.046533 BFGS: 275 09:48:00 -7.582527 0.046607 BFGS: 276 09:48:00 -7.582528 0.046643 BFGS: 277 09:48:00 -7.582529 0.046702 BFGS: 278 09:48:00 -7.582529 0.046751 BFGS: 279 09:48:00 -7.582529 0.046819 BFGS: 280 09:48:00 -7.582529 0.046846 BFGS: 281 09:48:00 -7.582529 0.046881 BFGS: 282 09:48:00 -7.582529 0.046882 BFGS: 283 09:48:00 -7.582529 0.046885 BFGS: 284 09:48:00 -7.582529 0.046888 BFGS: 285 09:48:00 -7.582529 0.046894 BFGS: 286 09:48:00 -7.582529 0.046903 BFGS: 287 09:48:00 -7.582529 0.046917 BFGS: 288 09:48:00 -7.582530 0.046941 BFGS: 289 09:48:00 -7.582531 0.046979 BFGS: 290 09:48:01 -7.582533 0.047039 BFGS: 291 09:48:01 -7.582540 0.047132 BFGS: 292 09:48:01 -7.582557 0.047272 BFGS: 293 09:48:01 -7.582602 0.047470 BFGS: 294 09:48:01 -7.582720 0.048443 BFGS: 295 09:48:01 -7.583026 0.050512 BFGS: 296 09:48:01 -7.583806 0.053232 BFGS: 297 09:48:01 -7.585721 0.055866 BFGS: 298 09:48:01 -7.589893 0.055548 BFGS: 299 09:48:01 -7.593438 0.051807 BFGS: 300 09:48:01 -7.596851 0.046711 BFGS: 301 09:48:01 -7.600087 0.040862 BFGS: 302 09:48:01 -7.603058 0.034460 BFGS: 303 09:48:01 -7.605659 0.027588 BFGS: 304 09:48:01 -7.607792 0.020298 BFGS: 305 09:48:01 -7.609361 0.012662 BFGS: 306 09:48:01 -7.610280 0.004833 BFGS: 307 09:48:01 -7.610509 0.001584 BFGS: 308 09:48:01 -7.610520 0.000516 BFGS: 309 09:48:01 -7.610522 0.000083 BFGS: 310 09:48:01 -7.610522 0.000031 BFGS: 311 09:48:02 -7.610522 0.000007 BFGS: 312 09:48:02 -7.610522 0.000002 BFGS: 313 09:48:02 -7.610522 0.000000 BFGS: 314 09:48:02 -7.610522 0.000000 BFGS: 315 09:48:02 -7.610522 0.000000 BFGS: 316 09:48:02 -7.610522 0.000000 Minimization converged after 316 steps. Maximum force component: 5.4286357977243946e-09 eV/Angstrom Maximum stress component: 1.2394101035213827e-10 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 = [[1.23263219e-32 0.00000000e+00 3.25077975e-01] [5.00000000e-01 5.00000000e-01 1.74922025e-01] [4.74438243e-34 1.10023333e-34 6.74922025e-01] [5.00000000e-01 5.00000000e-01 8.25077975e-01] [6.10573776e-01 2.71418161e-01 0.00000000e+00] [3.89426224e-01 7.28581839e-01 1.15694358e-36] [8.89426224e-01 7.71418161e-01 5.00000000e-01] [1.10573776e-01 2.28581839e-01 5.00000000e-01] [2.52265394e-01 2.39476517e-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 2.39476517e-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] [1.59780169e-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] [1.59780169e-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([[5.7876353723266325, -1.0248747736182303e-35, 0.0], [-2.498061847708223e-35, 8.502894685781936, 0.0], [0.0, 0.0, 13.252708502590284]]) forces = [[ 0.00000000e+00 0.00000000e+00 4.74515085e-10] [ 0.00000000e+00 0.00000000e+00 -4.74515085e-10] [ 0.00000000e+00 0.00000000e+00 -4.74515085e-10] [ 0.00000000e+00 0.00000000e+00 4.74515085e-10] [-5.42863580e-09 -3.75612603e-09 0.00000000e+00] [ 5.42863580e-09 3.75612603e-09 0.00000000e+00] [ 5.42863580e-09 -3.75612603e-09 0.00000000e+00] [-5.42863580e-09 3.75612603e-09 0.00000000e+00] [ 1.13215708e-09 2.40856070e-09 -2.31430749e-09] [-1.13215708e-09 -2.40856070e-09 -2.31430749e-09] [-1.13215708e-09 2.40856070e-09 2.31430749e-09] [ 1.13215708e-09 -2.40856070e-09 2.31430749e-09] [-1.13215708e-09 -2.40856070e-09 2.31430749e-09] [ 1.13215708e-09 2.40856070e-09 2.31430749e-09] [ 1.13215708e-09 -2.40856070e-09 -2.31430749e-09] [-1.13215708e-09 2.40856070e-09 -2.31430749e-09] [ 2.83818010e-09 2.12633462e-09 -2.08331833e-09] [-2.83818010e-09 -2.12633462e-09 -2.08331833e-09] [-2.83818010e-09 2.12633462e-09 2.08331833e-09] [ 2.83818010e-09 -2.12633462e-09 2.08331833e-09] [-2.83818010e-09 -2.12633462e-09 2.08331833e-09] [ 2.83818010e-09 2.12633462e-09 2.08331833e-09] [ 2.83818010e-09 -2.12633462e-09 -2.08331833e-09] [-2.83818010e-09 2.12633462e-09 -2.08331833e-09]] stress = [-1.23941010e-10 -1.18714469e-10 -1.16979143e-10 0.00000000e+00 0.00000000e+00 2.00374515e-33] energy per atom = -0.31710508106732094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0