element(s): ['S'] AFLOW prototype label: A_mP28_14_7e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8037', '0.77601192', '0.96535446', '97.3409', '0.37273041', '0.1912782', '0.55547686', '0.44767069', '0.37878627', '0.66514659', '0.22341489', '0.11024227', '0.63961418', '0.31827724', '0.56674086', '0.6096735', '0.084837467', '0.28772778', '0.58497939', '0.22067413', '0.60142018', '0.75529584', '0.069101214', '0.41862764', '0.73995732'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.62726959 0.1912782 0.07179273] [0.55232931 0.37878627 0.88718272] [0.77658511 0.11024227 0.13697093] [0.68172276 0.56674086 0.07204926] [0.91516253 0.28772778 0.33018314] [0.77932587 0.60142018 0.02403003] [0.93089879 0.41862764 0.19094147]] spacegroup = 14 cell = [[15.9464, 0, 0], [0, 8.3838, 0], [-7.7239828817714, 0, 7.0080291667559]] ========================================= Step Time Energy fmax BFGS: 0 15:33:21 -71.754468 2.929542 BFGS: 1 15:33:21 -74.664015 3.126917 BFGS: 2 15:33:21 -77.991319 2.747196 BFGS: 3 15:33:21 -77.826180 3.318410 BFGS: 4 15:33:21 -78.085985 2.922029 BFGS: 5 15:33:21 -77.787059 3.934537 BFGS: 6 15:33:21 -78.698385 2.846517 BFGS: 7 15:33:21 -77.789524 2.622697 BFGS: 8 15:33:21 -78.323059 2.645640 BFGS: 9 15:33:21 -78.208887 3.764227 BFGS: 10 15:33:21 -78.916859 1.933855 BFGS: 11 15:33:21 -78.935749 2.163862 BFGS: 12 15:33:21 -79.107237 1.115099 BFGS: 13 15:33:21 -79.139790 1.238162 BFGS: 14 15:33:21 -79.203858 0.496845 BFGS: 15 15:33:21 -79.238339 0.960988 BFGS: 16 15:33:21 -79.269750 0.416627 BFGS: 17 15:33:21 -79.277911 0.226898 BFGS: 18 15:33:21 -79.279198 0.137597 BFGS: 19 15:33:21 -79.280484 0.129966 BFGS: 20 15:33:21 -79.285507 0.138499 BFGS: 21 15:33:21 -79.288975 0.137066 BFGS: 22 15:33:21 -79.296315 0.158407 BFGS: 23 15:33:21 -79.300405 0.174774 BFGS: 24 15:33:21 -79.307286 0.149392 BFGS: 25 15:33:21 -79.316452 0.195917 BFGS: 26 15:33:21 -79.325969 0.246236 BFGS: 27 15:33:21 -79.336025 0.273307 BFGS: 28 15:33:21 -79.346414 0.287606 BFGS: 29 15:33:21 -79.356949 0.294834 BFGS: 30 15:33:21 -79.367345 0.299647 BFGS: 31 15:33:21 -79.378136 0.301298 BFGS: 32 15:33:21 -79.388562 0.300103 BFGS: 33 15:33:21 -79.398799 0.299387 BFGS: 34 15:33:21 -79.408911 0.299289 BFGS: 35 15:33:21 -79.419064 0.299927 BFGS: 36 15:33:22 -79.428710 0.302017 BFGS: 37 15:33:22 -79.438583 0.305717 BFGS: 38 15:33:22 -79.448583 0.305082 BFGS: 39 15:33:22 -79.458490 0.311989 BFGS: 40 15:33:22 -79.468424 0.321642 BFGS: 41 15:33:22 -79.478467 0.332410 BFGS: 42 15:33:22 -79.488665 0.335930 BFGS: 43 15:33:22 -79.499777 0.337411 BFGS: 44 15:33:22 -79.511109 0.344199 BFGS: 45 15:33:22 -79.522333 0.348140 BFGS: 46 15:33:22 -79.533591 0.353605 BFGS: 47 15:33:22 -79.544937 0.359722 BFGS: 48 15:33:22 -79.555896 0.369838 BFGS: 49 15:33:22 -79.569257 0.373238 BFGS: 50 15:33:22 -79.581953 0.375437 BFGS: 51 15:33:22 -79.594947 0.379441 BFGS: 52 15:33:22 -79.607956 0.395316 BFGS: 53 15:33:22 -79.621600 0.401780 BFGS: 54 15:33:22 -79.636366 0.418134 BFGS: 55 15:33:22 -79.650566 0.439497 BFGS: 56 15:33:22 -79.665373 0.454137 BFGS: 57 15:33:22 -79.681599 0.464414 BFGS: 58 15:33:22 -79.697133 0.477235 BFGS: 59 15:33:22 -79.714287 0.479113 BFGS: 60 15:33:22 -79.730415 0.494092 BFGS: 61 15:33:22 -79.751684 0.456568 BFGS: 62 15:33:22 -79.768959 0.480301 BFGS: 63 15:33:22 -79.787958 0.481203 BFGS: 64 15:33:22 -79.806259 0.483044 BFGS: 65 15:33:22 -79.828043 0.451495 BFGS: 66 15:33:22 -79.848117 0.452473 BFGS: 67 15:33:22 -79.871819 0.416003 BFGS: 68 15:33:22 -79.891645 0.417780 BFGS: 69 15:33:22 -79.915856 0.370391 BFGS: 70 15:33:22 -79.941068 0.365784 BFGS: 71 15:33:22 -79.963355 0.334280 BFGS: 72 15:33:22 -79.983195 0.302123 BFGS: 73 15:33:22 -80.005578 0.292412 BFGS: 74 15:33:22 -80.023810 0.206389 BFGS: 75 15:33:22 -80.038306 0.390628 BFGS: 76 15:33:22 -80.037757 0.230384 BFGS: 77 15:33:22 -80.054664 0.135149 BFGS: 78 15:33:22 -80.059604 0.100801 BFGS: 79 15:33:22 -80.059000 0.092215 BFGS: 80 15:33:22 -80.061888 0.175050 BFGS: 81 15:33:22 -80.067491 0.248492 BFGS: 82 15:33:22 -80.081787 0.399255 BFGS: 83 15:33:22 -80.091686 0.449779 BFGS: 84 15:33:22 -80.105326 0.447636 BFGS: 85 15:33:22 -80.116467 0.419599 BFGS: 86 15:33:23 -80.126678 0.349659 BFGS: 87 15:33:23 -80.134821 0.300591 BFGS: 88 15:33:23 -80.142243 0.207873 BFGS: 89 15:33:23 -80.148280 0.209290 BFGS: 90 15:33:23 -80.153362 0.203872 BFGS: 91 15:33:23 -80.156806 0.258763 BFGS: 92 15:33:23 -80.160826 0.329225 BFGS: 93 15:33:23 -80.163415 0.382988 BFGS: 94 15:33:23 -80.163451 0.401157 BFGS: 95 15:33:23 -80.172449 0.367994 BFGS: 96 15:33:23 -80.181591 0.241926 BFGS: 97 15:33:23 -80.193877 0.241712 BFGS: 98 15:33:23 -80.198383 0.222963 BFGS: 99 15:33:23 -80.210679 0.394286 BFGS: 100 15:33:23 -80.225772 0.385116 BFGS: 101 15:33:23 -80.232729 0.322653 BFGS: 102 15:33:23 -80.241014 0.256479 BFGS: 103 15:33:23 -80.252970 0.215882 BFGS: 104 15:33:23 -80.263162 0.177937 BFGS: 105 15:33:23 -80.275936 0.158620 BFGS: 106 15:33:23 -80.284213 0.144883 BFGS: 107 15:33:23 -80.291098 0.137421 BFGS: 108 15:33:23 -80.297113 0.213480 BFGS: 109 15:33:23 -80.302669 0.190568 BFGS: 110 15:33:23 -80.308424 0.186057 BFGS: 111 15:33:23 -80.314644 0.193598 BFGS: 112 15:33:23 -80.318586 0.134238 BFGS: 113 15:33:23 -80.321998 0.118328 BFGS: 114 15:33:23 -80.326095 0.157255 BFGS: 115 15:33:23 -80.330675 0.203242 BFGS: 116 15:33:23 -80.333456 0.295293 BFGS: 117 15:33:24 -80.338766 0.306574 BFGS: 118 15:33:24 -80.347371 0.189015 BFGS: 119 15:33:24 -80.354048 0.157529 BFGS: 120 15:33:24 -80.360897 0.228788 BFGS: 121 15:33:24 -80.367771 0.215823 BFGS: 122 15:33:24 -80.373097 0.212629 BFGS: 123 15:33:24 -80.376260 0.170083 BFGS: 124 15:33:24 -80.377910 0.172130 BFGS: 125 15:33:24 -80.378905 0.048255 BFGS: 126 15:33:24 -80.379699 0.053312 BFGS: 127 15:33:24 -80.382202 0.059155 BFGS: 128 15:33:24 -80.382771 0.053060 BFGS: 129 15:33:24 -80.383317 0.068792 BFGS: 130 15:33:24 -80.384381 0.095315 BFGS: 131 15:33:24 -80.385225 0.115532 BFGS: 132 15:33:24 -80.386583 0.123336 BFGS: 133 15:33:24 -80.387910 0.139697 BFGS: 134 15:33:24 -80.389777 0.172644 BFGS: 135 15:33:24 -80.391286 0.068583 BFGS: 136 15:33:24 -80.392187 0.061698 BFGS: 137 15:33:24 -80.392913 0.043283 BFGS: 138 15:33:25 -80.394051 0.047525 BFGS: 139 15:33:25 -80.395098 0.071137 BFGS: 140 15:33:25 -80.396982 0.102661 BFGS: 141 15:33:25 -80.399031 0.081133 BFGS: 142 15:33:25 -80.399940 0.059423 BFGS: 143 15:33:25 -80.400749 0.076653 BFGS: 144 15:33:25 -80.401521 0.059943 BFGS: 145 15:33:25 -80.402299 0.067914 BFGS: 146 15:33:25 -80.402867 0.042405 BFGS: 147 15:33:25 -80.404424 0.076308 BFGS: 148 15:33:25 -80.403256 0.139559 BFGS: 149 15:33:25 -80.406057 0.169742 BFGS: 150 15:33:25 -80.409106 0.191487 BFGS: 151 15:33:25 -80.413020 0.194854 BFGS: 152 15:33:25 -80.416522 0.189530 BFGS: 153 15:33:25 -80.420290 0.182362 BFGS: 154 15:33:26 -80.424026 0.172461 BFGS: 155 15:33:26 -80.427718 0.164201 BFGS: 156 15:33:26 -80.431342 0.155377 BFGS: 157 15:33:26 -80.436206 0.149348 BFGS: 158 15:33:26 -80.439738 0.126970 BFGS: 159 15:33:26 -80.442888 0.118393 BFGS: 160 15:33:26 -80.445761 0.112895 BFGS: 161 15:33:26 -80.448430 0.111834 BFGS: 162 15:33:26 -80.450869 0.110524 BFGS: 163 15:33:26 -80.453552 0.098336 BFGS: 164 15:33:27 -80.455918 0.121429 BFGS: 165 15:33:27 -80.458297 0.117640 BFGS: 166 15:33:27 -80.459401 0.124944 BFGS: 167 15:33:27 -80.454816 0.121344 BFGS: 168 15:33:27 -80.460769 0.081627 BFGS: 169 15:33:27 -80.463483 0.091245 BFGS: 170 15:33:27 -80.468365 0.090948 BFGS: 171 15:33:27 -80.467521 0.164685 BFGS: 172 15:33:27 -80.472038 0.258033 BFGS: 173 15:33:27 -80.483095 0.153497 BFGS: 174 15:33:27 -80.484890 0.094798 BFGS: 175 15:33:27 -80.485068 0.033652 BFGS: 176 15:33:27 -80.485604 0.032107 BFGS: 177 15:33:27 -80.485881 0.026058 BFGS: 178 15:33:27 -80.486184 0.053862 BFGS: 179 15:33:27 -80.492510 0.070503 BFGS: 180 15:33:27 -80.487192 0.053416 BFGS: 181 15:33:27 -80.487723 0.041140 BFGS: 182 15:33:27 -80.488572 0.036226 BFGS: 183 15:33:27 -80.489303 0.041912 BFGS: 184 15:33:27 -80.495964 0.061046 BFGS: 185 15:33:27 -80.496744 0.051518 BFGS: 186 15:33:27 -80.497614 0.034947 BFGS: 187 15:33:28 -80.497989 0.025660 BFGS: 188 15:33:28 -80.497875 0.030111 BFGS: 189 15:33:28 -80.498051 0.023156 BFGS: 190 15:33:28 -80.498183 0.017859 BFGS: 191 15:33:28 -80.498111 0.011323 BFGS: 192 15:33:28 -80.498125 0.008977 BFGS: 193 15:33:28 -80.498153 0.011299 BFGS: 194 15:33:28 -80.498222 0.028655 BFGS: 195 15:33:28 -80.498338 0.022276 BFGS: 196 15:33:28 -80.491205 0.039761 BFGS: 197 15:33:28 -80.498167 0.011417 BFGS: 198 15:33:28 -80.498334 0.013872 BFGS: 199 15:33:28 -80.498435 0.028646 BFGS: 200 15:33:28 -80.492778 0.031533 BFGS: 201 15:33:29 -80.498912 0.037778 BFGS: 202 15:33:29 -80.493327 0.052142 BFGS: 203 15:33:29 -80.499683 0.040687 BFGS: 204 15:33:29 -80.499880 0.019287 BFGS: 205 15:33:29 -80.500046 0.016975 BFGS: 206 15:33:29 -80.494192 0.017647 BFGS: 207 15:33:29 -80.500232 0.021213 BFGS: 208 15:33:29 -80.500282 0.009376 BFGS: 209 15:33:29 -80.500326 0.009209 BFGS: 210 15:33:29 -80.494424 0.017187 BFGS: 211 15:33:29 -80.500333 0.008622 BFGS: 212 15:33:29 -80.500361 0.007187 BFGS: 213 15:33:29 -80.500360 0.007988 BFGS: 214 15:33:29 -80.500381 0.008042 BFGS: 215 15:33:29 -80.500404 0.008779 BFGS: 216 15:33:29 -80.500434 0.008606 BFGS: 217 15:33:29 -80.500466 0.010178 BFGS: 218 15:33:29 -80.494581 0.018787 BFGS: 219 15:33:30 -80.500503 0.013439 BFGS: 220 15:33:30 -80.500597 0.011911 BFGS: 221 15:33:30 -80.494741 0.022049 BFGS: 222 15:33:30 -80.500760 0.012390 BFGS: 223 15:33:30 -80.501321 0.012564 BFGS: 224 15:33:30 -80.501045 0.024462 BFGS: 225 15:33:30 -80.501564 0.013677 BFGS: 226 15:33:30 -80.501189 0.023063 BFGS: 227 15:33:30 -80.501325 0.010453 BFGS: 228 15:33:30 -80.501345 0.019438 BFGS: 229 15:33:30 -80.501277 0.008336 BFGS: 230 15:33:30 -80.501299 0.008128 BFGS: 231 15:33:30 -80.501429 0.007252 BFGS: 232 15:33:30 -80.492965 0.073354 BFGS: 233 15:33:30 -80.501336 0.008324 BFGS: 234 15:33:30 -80.495163 0.014005 BFGS: 235 15:33:30 -80.495475 0.023150 BFGS: 236 15:33:30 -80.501445 0.012879 BFGS: 237 15:33:30 -80.501471 0.008850 BFGS: 238 15:33:30 -80.501482 0.008824 BFGS: 239 15:33:30 -80.501285 0.008148 BFGS: 240 15:33:30 -80.501395 0.006251 BFGS: 241 15:33:30 -80.495230 0.018624 BFGS: 242 15:33:30 -80.495426 0.019970 BFGS: 243 15:33:30 -80.499964 0.026992 BFGS: 244 15:33:31 -80.501384 0.006827 BFGS: 245 15:33:31 -80.495513 0.018395 BFGS: 246 15:33:31 -80.501473 0.005932 BFGS: 247 15:33:31 -80.501016 0.011219 BFGS: 248 15:33:31 -80.501375 0.006321 BFGS: 249 15:33:31 -80.501464 0.005616 BFGS: 250 15:33:31 -80.501410 0.005240 BFGS: 251 15:33:31 -80.501498 0.004456 BFGS: 252 15:33:31 -80.495697 0.021605 BFGS: 253 15:33:31 -80.495554 0.019305 BFGS: 254 15:33:31 -80.501463 0.004781 BFGS: 255 15:33:31 -80.501428 0.005242 BFGS: 256 15:33:31 -80.495574 0.017637 BFGS: 257 15:33:31 -80.501612 0.009529 BFGS: 258 15:33:31 -80.501476 0.005427 BFGS: 259 15:33:31 -80.501543 0.002875 BFGS: 260 15:33:31 -80.501546 0.002501 BFGS: 261 15:33:31 -80.501675 0.006166 BFGS: 262 15:33:31 -80.495529 0.022969 BFGS: 263 15:33:31 -80.501495 0.004616 BFGS: 264 15:33:31 -80.501567 0.004195 BFGS: 265 15:33:31 -80.501590 0.005527 BFGS: 266 15:33:31 -80.501618 0.006362 BFGS: 267 15:33:31 -80.501630 0.005441 BFGS: 268 15:33:31 -80.501808 0.005521 BFGS: 269 15:33:31 -80.501653 0.003349 BFGS: 270 15:33:31 -80.501662 0.002918 BFGS: 271 15:33:31 -80.501725 0.007522 BFGS: 272 15:33:31 -80.501761 0.006152 BFGS: 273 15:33:31 -80.501636 0.005375 BFGS: 274 15:33:31 -80.501616 0.004721 BFGS: 275 15:33:32 -80.501777 0.006264 BFGS: 276 15:33:32 -80.501788 0.005664 BFGS: 277 15:33:32 -80.501577 0.008169 BFGS: 278 15:33:32 -80.501667 0.004715 BFGS: 279 15:33:32 -80.501704 0.013148 BFGS: 280 15:33:32 -80.501632 0.004997 BFGS: 281 15:33:32 -80.501636 0.005473 BFGS: 282 15:33:32 -80.501792 0.010110 BFGS: 283 15:33:32 -80.501932 0.005320 BFGS: 284 15:33:32 -80.501416 0.011760 BFGS: 285 15:33:32 -80.501649 0.004811 BFGS: 286 15:33:32 -80.501742 0.011019 BFGS: 287 15:33:32 -80.501795 0.005635 BFGS: 288 15:33:32 -80.501390 0.011795 BFGS: 289 15:33:32 -80.501660 0.004873 BFGS: 290 15:33:32 -80.501729 0.011228 BFGS: 291 15:33:32 -80.501938 0.005121 BFGS: 292 15:33:32 -80.500647 0.059681 BFGS: 293 15:33:32 -80.501560 0.011293 BFGS: 294 15:33:33 -80.501710 0.015527 BFGS: 295 15:33:33 -80.501870 0.004778 BFGS: 296 15:33:33 -80.501508 0.012762 BFGS: 297 15:33:33 -80.501673 0.005206 BFGS: 298 15:33:33 -80.501712 0.010083 BFGS: 299 15:33:33 -80.501866 0.006744 BFGS: 300 15:33:33 -80.500788 0.021267 BFGS: 301 15:33:33 -80.501615 0.006372 BFGS: 302 15:33:33 -80.501808 0.015618 BFGS: 303 15:33:33 -80.501708 0.002656 BFGS: 304 15:33:33 -80.501768 0.006501 BFGS: 305 15:33:33 -80.501867 0.004939 BFGS: 306 15:33:33 -80.501603 0.013929 BFGS: 307 15:33:33 -80.501689 0.005075 BFGS: 308 15:33:34 -80.501768 0.010524 BFGS: 309 15:33:34 -80.501797 0.005993 BFGS: 310 15:33:34 -80.501472 0.052935 BFGS: 311 15:33:34 -80.501575 0.012043 BFGS: 312 15:33:34 -80.501700 0.027405 BFGS: 313 15:33:34 -80.501783 0.011923 BFGS: 314 15:33:34 -80.501638 0.007465 BFGS: 315 15:33:34 -80.501690 0.004167 BFGS: 316 15:33:34 -80.501680 0.010346 BFGS: 317 15:33:34 -80.501774 0.007059 BFGS: 318 15:33:34 -80.501373 0.018881 BFGS: 319 15:33:34 -80.501672 0.005641 BFGS: 320 15:33:34 -80.501690 0.008323 BFGS: 321 15:33:34 -80.501839 0.005408 BFGS: 322 15:33:34 -80.499319 0.037826 BFGS: 323 15:33:34 -80.501666 0.007497 BFGS: 324 15:33:34 -80.501702 0.009268 BFGS: 325 15:33:34 -80.501849 0.005032 BFGS: 326 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-80.501741 0.006022 BFGS: 9790 15:39:52 -80.496277 0.019076 BFGS: 9791 15:39:52 -80.496057 0.021550 BFGS: 9792 15:39:52 -80.501725 0.007365 BFGS: 9793 15:39:52 -80.501738 0.005888 BFGS: 9794 15:39:52 -80.496277 0.019099 BFGS: 9795 15:39:52 -80.502166 0.006802 BFGS: 9796 15:39:52 -80.501734 0.006179 BFGS: 9797 15:39:52 -80.501741 0.005975 BFGS: 9798 15:39:52 -80.496277 0.019085 BFGS: 9799 15:39:52 -80.501999 0.007109 BFGS: 9800 15:39:52 -80.501735 0.006089 BFGS: 9801 15:39:52 -80.501741 0.006019 BFGS: 9802 15:39:52 -80.496276 0.019080 BFGS: 9803 15:39:52 -80.496223 0.021524 BFGS: 9804 15:39:52 -80.501725 0.007266 BFGS: 9805 15:39:52 -80.501738 0.005895 BFGS: 9806 15:39:52 -80.496276 0.019102 BFGS: 9807 15:39:52 -80.502000 0.006832 BFGS: 9808 15:39:52 -80.501734 0.006243 BFGS: 9809 15:39:52 -80.501740 0.005973 BFGS: 9810 15:39:52 -80.496276 0.019089 BFGS: 9811 15:39:52 -80.502165 0.007099 BFGS: 9812 15:39:52 -80.501735 0.006032 BFGS: 9813 15:39:52 -80.501741 0.006028 BFGS: 9814 15:39:52 -80.496276 0.019084 BFGS: 9815 15:39:52 -80.496057 0.021545 BFGS: 9816 15:39:52 -80.501724 0.007398 BFGS: 9817 15:39:52 -80.501738 0.005892 BFGS: 9818 15:39:52 -80.496276 0.019107 BFGS: 9819 15:39:52 -80.502000 0.006808 BFGS: 9820 15:39:52 -80.501900 0.006267 BFGS: 9821 15:39:52 -80.501740 0.005975 BFGS: 9822 15:39:52 -80.496279 0.019182 BFGS: 9823 15:39:52 -80.502165 0.007038 BFGS: 9824 15:39:52 -80.501735 0.006006 BFGS: 9825 15:39:52 -80.501741 0.006028 BFGS: 9826 15:39:52 -80.496276 0.019086 BFGS: 9827 15:39:52 -80.496223 0.021513 BFGS: 9828 15:39:52 -80.501725 0.007293 BFGS: 9829 15:39:52 -80.501738 0.005900 BFGS: 9830 15:39:52 -80.496276 0.019108 BFGS: 9831 15:39:52 -80.502000 0.006838 BFGS: 9832 15:39:52 -80.501734 0.006252 BFGS: 9833 15:39:52 -80.501740 0.005977 BFGS: 9834 15:39:52 -80.496276 0.019095 BFGS: 9835 15:39:53 -80.501999 0.007107 BFGS: 9836 15:39:53 -80.501735 0.006112 BFGS: 9837 15:39:53 -80.501741 0.006024 BFGS: 9838 15:39:53 -80.496276 0.019090 BFGS: 9839 15:39:53 -80.496223 0.021520 BFGS: 9840 15:39:53 -80.501725 0.007314 BFGS: 9841 15:39:53 -80.501738 0.005902 BFGS: 9842 15:39:53 -80.496276 0.019112 BFGS: 9843 15:39:53 -80.502000 0.006838 BFGS: 9844 15:39:53 -80.501733 0.006264 BFGS: 9845 15:39:53 -80.501740 0.005980 BFGS: 9846 15:39:53 -80.496276 0.019099 BFGS: 9847 15:39:53 -80.502165 0.007108 BFGS: 9848 15:39:53 -80.501735 0.006052 BFGS: 9849 15:39:53 -80.501741 0.006035 BFGS: 9850 15:39:53 -80.496276 0.019094 BFGS: 9851 15:39:53 -80.496057 0.021540 BFGS: 9852 15:39:53 -80.501724 0.007437 BFGS: 9853 15:39:53 -80.501738 0.005899 BFGS: 9854 15:39:53 -80.496276 0.019117 BFGS: 9855 15:39:53 -80.502000 0.006816 BFGS: 9856 15:39:53 -80.501733 0.006288 BFGS: 9857 15:39:53 -80.501740 0.005979 BFGS: 9858 15:39:53 -80.496276 0.019103 BFGS: 9859 15:39:53 -80.502165 0.007103 BFGS: 9860 15:39:53 -80.501735 0.006063 BFGS: 9861 15:39:53 -80.501741 0.006037 BFGS: 9862 15:39:53 -80.496276 0.019097 BFGS: 9863 15:39:53 -80.496223 0.021508 BFGS: 9864 15:39:53 -80.501725 0.007333 BFGS: 9865 15:39:53 -80.501738 0.005908 BFGS: 9866 15:39:53 -80.496275 0.019120 BFGS: 9867 15:39:53 -80.502000 0.006847 BFGS: 9868 15:39:53 -80.501733 0.006275 BFGS: 9869 15:39:53 -80.501740 0.005985 BFGS: 9870 15:39:53 -80.496275 0.019107 BFGS: 9871 15:39:53 -80.501999 0.007116 BFGS: 9872 15:39:53 -80.501734 0.006133 BFGS: 9873 15:39:53 -80.501741 0.006031 BFGS: 9874 15:39:53 -80.496275 0.019102 BFGS: 9875 15:39:53 -80.496223 0.021516 BFGS: 9876 15:39:53 -80.501725 0.007357 BFGS: 9877 15:39:53 -80.501738 0.005910 BFGS: 9878 15:39:53 -80.496275 0.019125 BFGS: 9879 15:39:53 -80.502000 0.006845 BFGS: 9880 15:39:54 -80.501733 0.006287 BFGS: 9881 15:39:54 -80.501740 0.005987 BFGS: 9882 15:39:54 -80.496275 0.019112 BFGS: 9883 15:39:54 -80.502165 0.007116 BFGS: 9884 15:39:54 -80.501735 0.006068 BFGS: 9885 15:39:54 -80.501741 0.006042 BFGS: 9886 15:39:54 -80.496275 0.019107 BFGS: 9887 15:39:54 -80.496057 0.021536 BFGS: 9888 15:39:54 -80.501724 0.007486 BFGS: 9889 15:39:54 -80.501738 0.005907 BFGS: 9890 15:39:54 -80.496275 0.019130 BFGS: 9891 15:39:54 -80.502000 0.006822 BFGS: 9892 15:39:54 -80.501733 0.006312 BFGS: 9893 15:39:54 -80.501740 0.005986 BFGS: 9894 15:39:54 -80.496275 0.019117 BFGS: 9895 15:39:54 -80.502165 0.007110 BFGS: 9896 15:39:54 -80.501735 0.006079 BFGS: 9897 15:39:54 -80.501741 0.006044 BFGS: 9898 15:39:54 -80.496275 0.019112 BFGS: 9899 15:39:54 -80.496223 0.021504 BFGS: 9900 15:39:54 -80.501724 0.007374 BFGS: 9901 15:39:54 -80.501738 0.005916 BFGS: 9902 15:39:54 -80.496275 0.019135 BFGS: 9903 15:39:54 -80.502000 0.006855 BFGS: 9904 15:39:54 -80.501733 0.006297 BFGS: 9905 15:39:54 -80.501740 0.005992 BFGS: 9906 15:39:54 -80.496275 0.019122 BFGS: 9907 15:39:54 -80.501999 0.007123 BFGS: 9908 15:39:54 -80.501734 0.006151 BFGS: 9909 15:39:54 -80.501741 0.006038 BFGS: 9910 15:39:54 -80.496275 0.019117 BFGS: 9911 15:39:54 -80.496223 0.021513 BFGS: 9912 15:39:54 -80.501724 0.007397 BFGS: 9913 15:39:54 -80.501738 0.005918 BFGS: 9914 15:39:54 -80.496275 0.019140 BFGS: 9915 15:39:54 -80.502000 0.006852 BFGS: 9916 15:39:54 -80.501733 0.006308 BFGS: 9917 15:39:54 -80.501740 0.005994 BFGS: 9918 15:39:54 -80.496275 0.019128 BFGS: 9919 15:39:54 -80.502165 0.007123 BFGS: 9920 15:39:54 -80.501735 0.006082 BFGS: 9921 15:39:54 -80.501741 0.006050 BFGS: 9922 15:39:54 -80.496275 0.019122 BFGS: 9923 15:39:54 -80.496057 0.021533 BFGS: 9924 15:39:54 -80.501723 0.007531 BFGS: 9925 15:39:55 -80.501738 0.005915 BFGS: 9926 15:39:55 -80.496275 0.019146 BFGS: 9927 15:39:55 -80.502000 0.006828 BFGS: 9928 15:39:55 -80.501733 0.006332 BFGS: 9929 15:39:55 -80.501740 0.005993 BFGS: 9930 15:39:55 -80.496275 0.019133 BFGS: 9931 15:39:55 -80.502165 0.007116 BFGS: 9932 15:39:55 -80.501735 0.006092 BFGS: 9933 15:39:55 -80.501741 0.006051 BFGS: 9934 15:39:55 -80.496275 0.019128 BFGS: 9935 15:39:55 -80.496223 0.021501 BFGS: 9936 15:39:55 -80.501724 0.007410 BFGS: 9937 15:39:55 -80.501738 0.005924 BFGS: 9938 15:39:55 -80.496274 0.019151 BFGS: 9939 15:39:55 -80.502000 0.006862 BFGS: 9940 15:39:55 -80.501733 0.006316 BFGS: 9941 15:39:55 -80.501740 0.005999 BFGS: 9942 15:39:55 -80.496274 0.019139 BFGS: 9943 15:39:55 -80.501999 0.007130 BFGS: 9944 15:39:55 -80.501734 0.006167 BFGS: 9945 15:39:55 -80.501741 0.006044 BFGS: 9946 15:39:55 -80.496274 0.019134 BFGS: 9947 15:39:55 -80.496223 0.021511 BFGS: 9948 15:39:55 -80.501724 0.007433 BFGS: 9949 15:39:55 -80.501738 0.005926 BFGS: 9950 15:39:55 -80.496274 0.019157 BFGS: 9951 15:39:55 -80.502000 0.006859 BFGS: 9952 15:39:55 -80.501733 0.006327 BFGS: 9953 15:39:55 -80.501740 0.006001 BFGS: 9954 15:39:55 -80.496274 0.019144 BFGS: 9955 15:39:55 -80.502165 0.007129 BFGS: 9956 15:39:55 -80.501735 0.006094 BFGS: 9957 15:39:55 -80.501741 0.006056 BFGS: 9958 15:39:55 -80.496274 0.019139 BFGS: 9959 15:39:55 -80.496057 0.021530 BFGS: 9960 15:39:55 -80.501723 0.007572 BFGS: 9961 15:39:55 -80.501737 0.005922 BFGS: 9962 15:39:55 -80.496274 0.019163 BFGS: 9963 15:39:55 -80.502000 0.006833 BFGS: 9964 15:39:55 -80.501733 0.006351 BFGS: 9965 15:39:55 -80.501906 0.006003 BFGS: 9966 15:39:55 -80.496101 0.018999 BFGS: 9967 15:39:55 -80.496057 0.021535 BFGS: 9968 15:39:55 -80.501888 0.007808 BFGS: 9969 15:39:55 -80.501737 0.005918 BFGS: 9970 15:39:56 -80.496110 0.019265 BFGS: 9971 15:39:56 -80.502000 0.006756 BFGS: 9972 15:39:56 -80.501899 0.006305 BFGS: 9973 15:39:56 -80.501740 0.005998 BFGS: 9974 15:39:56 -80.496277 0.019257 BFGS: 9975 15:39:56 -80.502165 0.007047 BFGS: 9976 15:39:56 -80.501735 0.006060 BFGS: 9977 15:39:56 -80.501741 0.006055 BFGS: 9978 15:39:56 -80.496274 0.019145 BFGS: 9979 15:39:56 -80.496057 0.021533 BFGS: 9980 15:39:56 -80.501722 0.007608 BFGS: 9981 15:39:56 -80.501737 0.005926 BFGS: 9982 15:39:56 -80.496274 0.019169 BFGS: 9983 15:39:56 -80.502000 0.006834 BFGS: 9984 15:39:56 -80.501733 0.006369 BFGS: 9985 15:39:56 -80.501906 0.006006 BFGS: 9986 15:39:56 -80.496106 0.019020 BFGS: 9987 15:39:56 -80.496057 0.021543 BFGS: 9988 15:39:56 -80.501889 0.007653 BFGS: 9989 15:39:56 -80.501737 0.005927 BFGS: 9990 15:39:56 -80.496109 0.019278 BFGS: 9991 15:39:56 -80.502000 0.006776 BFGS: 9992 15:39:56 -80.501899 0.006306 BFGS: 9993 15:39:56 -80.501740 0.006005 BFGS: 9994 15:39:56 -80.496277 0.019267 BFGS: 9995 15:39:56 -80.502165 0.007057 BFGS: 9996 15:39:56 -80.501735 0.006064 BFGS: 9997 15:39:56 -80.501741 0.006061 BFGS: 9998 15:39:56 -80.496274 0.019153 BFGS: 9999 15:39:56 -80.496057 0.021529 BFGS: 10000 15:39:56 -80.501722 0.007634 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.007213326910828191 eV/Angstrom Maximum stress component: 0.0001341848903533307 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', 'S', 'S', 'S', 'S'] basis = [[0.60382833 0.1779818 0.08243068] [0.39617167 0.6779818 0.41756932] [0.39617167 0.8220182 0.91756932] [0.60382833 0.3220182 0.58243068] [0.51858095 0.42149668 0.87294991] [0.48141905 0.92149668 0.62705009] [0.48141905 0.57850332 0.12705009] [0.51858095 0.07850332 0.37294991] [0.78031631 0.0648549 0.18524292] [0.21968369 0.5648549 0.31475708] [0.21968369 0.9351451 0.81475708] [0.78031631 0.4351451 0.68524292] [0.68524939 0.64106305 0.08521192] [0.31475061 0.14106305 0.41478808] [0.31475061 0.35893695 0.91478808] [0.68524939 0.85893695 0.58521192] [0.95888375 0.26553702 0.41080643] [0.04111625 0.76553702 0.08919357] [0.04111625 0.73446298 0.58919357] [0.95888375 0.23446298 0.91080643] [0.79161731 0.64824602 0.02473498] [0.20838269 0.14824602 0.47526502] [0.20838269 0.35175398 0.97526502] [0.79161731 0.85175398 0.52473498] [0.95750934 0.42520349 0.22393716] [0.04249066 0.92520349 0.27606284] [0.04249066 0.57479651 0.77606284] [0.95750934 0.07479651 0.72393716]] cellpar = Cell([[15.632250409819708, 1.0868926651811065e-17, -0.48631710433181197], [8.973865229449203e-18, 7.178961186475107, 2.795521899664451e-17], [-7.823940047580635, 1.8098226520540525e-17, 6.151691819603261]]) forces = [[-2.60889668e-03 -9.49661341e-04 -6.94011839e-03] [ 2.60889668e-03 -9.49661341e-04 6.94011839e-03] [ 2.60889668e-03 9.49661341e-04 6.94011839e-03] [-2.60889668e-03 9.49661341e-04 -6.94011839e-03] [ 2.20695785e-03 -3.09210852e-03 5.01949867e-03] [-2.20695785e-03 -3.09210852e-03 -5.01949867e-03] [-2.20695785e-03 3.09210852e-03 -5.01949867e-03] [ 2.20695785e-03 3.09210852e-03 5.01949867e-03] [-5.49008569e-03 5.08655174e-04 -2.20366381e-03] [ 5.49008569e-03 5.08655174e-04 2.20366381e-03] [ 5.49008569e-03 -5.08655174e-04 2.20366381e-03] [-5.49008569e-03 -5.08655174e-04 -2.20366381e-03] [ 5.43697304e-03 1.84723691e-04 -1.24149425e-03] [-5.43697304e-03 1.84723691e-04 1.24149425e-03] [-5.43697304e-03 -1.84723691e-04 1.24149425e-03] [ 5.43697304e-03 -1.84723691e-04 -1.24149425e-03] [ 7.21332691e-03 3.39813583e-03 5.05876100e-04] [-7.21332691e-03 3.39813583e-03 -5.05876100e-04] [-7.21332691e-03 -3.39813583e-03 -5.05876100e-04] [ 7.21332691e-03 -3.39813583e-03 5.05876100e-04] [ 1.46418999e-03 -1.18882990e-03 3.53331466e-03] [-1.46418999e-03 -1.18882990e-03 -3.53331466e-03] [-1.46418999e-03 1.18882990e-03 -3.53331466e-03] [ 1.46418999e-03 1.18882990e-03 3.53331466e-03] [-6.56611588e-03 1.61146637e-03 -2.54254300e-05] [ 6.56611588e-03 1.61146637e-03 2.54254300e-05] [ 6.56611588e-03 -1.61146637e-03 2.54254300e-05] [-6.56611588e-03 -1.61146637e-03 -2.54254300e-05]] stress = [ 2.54883964e-06 1.34184890e-04 5.57539380e-05 6.40358606e-23 -2.73491388e-05 2.53426104e-23] energy per atom = -2.7878202482433108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0