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 13:10:09 -71.754468 2.929542 BFGS: 1 13:10:09 -74.664015 3.126917 BFGS: 2 13:10:09 -77.991319 2.747196 BFGS: 3 13:10:09 -77.826180 3.318410 BFGS: 4 13:10:09 -78.085985 2.922029 BFGS: 5 13:10:09 -77.787059 3.934537 BFGS: 6 13:10:09 -78.698385 2.846517 BFGS: 7 13:10:10 -77.789524 2.622697 BFGS: 8 13:10:10 -78.323059 2.645640 BFGS: 9 13:10:10 -78.208887 3.764227 BFGS: 10 13:10:10 -78.916859 1.933855 BFGS: 11 13:10:10 -78.935749 2.163862 BFGS: 12 13:10:10 -79.107237 1.115099 BFGS: 13 13:10:11 -79.139790 1.238162 BFGS: 14 13:10:11 -79.203858 0.496845 BFGS: 15 13:10:11 -79.238339 0.960988 BFGS: 16 13:10:11 -79.269750 0.416627 BFGS: 17 13:10:11 -79.277911 0.226898 BFGS: 18 13:10:11 -79.279198 0.137597 BFGS: 19 13:10:11 -79.280484 0.129966 BFGS: 20 13:10:11 -79.285507 0.138499 BFGS: 21 13:10:11 -79.288975 0.137066 BFGS: 22 13:10:11 -79.296315 0.158407 BFGS: 23 13:10:11 -79.300405 0.174774 BFGS: 24 13:10:11 -79.307286 0.149392 BFGS: 25 13:10:11 -79.316452 0.195917 BFGS: 26 13:10:11 -79.325969 0.246236 BFGS: 27 13:10:11 -79.336025 0.273307 BFGS: 28 13:10:11 -79.346414 0.287606 BFGS: 29 13:10:11 -79.356949 0.294834 BFGS: 30 13:10:11 -79.367345 0.299647 BFGS: 31 13:10:12 -79.378136 0.301298 BFGS: 32 13:10:12 -79.388562 0.300103 BFGS: 33 13:10:12 -79.398799 0.299387 BFGS: 34 13:10:12 -79.408911 0.299289 BFGS: 35 13:10:12 -79.419064 0.299927 BFGS: 36 13:10:12 -79.428710 0.302017 BFGS: 37 13:10:12 -79.438583 0.305717 BFGS: 38 13:10:12 -79.448583 0.305082 BFGS: 39 13:10:12 -79.458490 0.311989 BFGS: 40 13:10:12 -79.468424 0.321642 BFGS: 41 13:10:12 -79.478467 0.332410 BFGS: 42 13:10:12 -79.488665 0.335930 BFGS: 43 13:10:12 -79.499777 0.337411 BFGS: 44 13:10:12 -79.511109 0.344199 BFGS: 45 13:10:12 -79.522333 0.348140 BFGS: 46 13:10:12 -79.533591 0.353605 BFGS: 47 13:10:12 -79.544937 0.359722 BFGS: 48 13:10:12 -79.555896 0.369838 BFGS: 49 13:10:12 -79.569257 0.373238 BFGS: 50 13:10:12 -79.581953 0.375437 BFGS: 51 13:10:12 -79.594947 0.379441 BFGS: 52 13:10:12 -79.607956 0.395316 BFGS: 53 13:10:12 -79.621600 0.401780 BFGS: 54 13:10:12 -79.636366 0.418134 BFGS: 55 13:10:12 -79.650566 0.439497 BFGS: 56 13:10:12 -79.665373 0.454137 BFGS: 57 13:10:12 -79.681599 0.464414 BFGS: 58 13:10:12 -79.697133 0.477235 BFGS: 59 13:10:12 -79.714287 0.479113 BFGS: 60 13:10:12 -79.730415 0.494092 BFGS: 61 13:10:12 -79.751684 0.456568 BFGS: 62 13:10:12 -79.768959 0.480301 BFGS: 63 13:10:12 -79.787958 0.481203 BFGS: 64 13:10:12 -79.806259 0.483044 BFGS: 65 13:10:12 -79.828043 0.451495 BFGS: 66 13:10:12 -79.848117 0.452473 BFGS: 67 13:10:12 -79.871819 0.416003 BFGS: 68 13:10:12 -79.891645 0.417780 BFGS: 69 13:10:12 -79.915856 0.370391 BFGS: 70 13:10:12 -79.941068 0.365784 BFGS: 71 13:10:12 -79.963355 0.334280 BFGS: 72 13:10:12 -79.983195 0.302123 BFGS: 73 13:10:13 -80.005578 0.292412 BFGS: 74 13:10:13 -80.023810 0.206389 BFGS: 75 13:10:13 -80.038306 0.390628 BFGS: 76 13:10:13 -80.037757 0.230384 BFGS: 77 13:10:13 -80.054664 0.135149 BFGS: 78 13:10:13 -80.059604 0.100801 BFGS: 79 13:10:13 -80.059000 0.092215 BFGS: 80 13:10:13 -80.061888 0.175050 BFGS: 81 13:10:13 -80.067491 0.248492 BFGS: 82 13:10:13 -80.081787 0.399255 BFGS: 83 13:10:14 -80.091686 0.449779 BFGS: 84 13:10:14 -80.105326 0.447636 BFGS: 85 13:10:14 -80.116467 0.419599 BFGS: 86 13:10:14 -80.126678 0.349659 BFGS: 87 13:10:14 -80.134821 0.300591 BFGS: 88 13:10:14 -80.142243 0.207873 BFGS: 89 13:10:14 -80.148280 0.209290 BFGS: 90 13:10:14 -80.153362 0.203872 BFGS: 91 13:10:14 -80.156806 0.258763 BFGS: 92 13:10:14 -80.160826 0.329225 BFGS: 93 13:10:14 -80.163415 0.382988 BFGS: 94 13:10:15 -80.163451 0.401157 BFGS: 95 13:10:15 -80.172449 0.367994 BFGS: 96 13:10:15 -80.181591 0.241926 BFGS: 97 13:10:16 -80.193877 0.241712 BFGS: 98 13:10:16 -80.198383 0.222963 BFGS: 99 13:10:16 -80.210679 0.394286 BFGS: 100 13:10:16 -80.225772 0.385116 BFGS: 101 13:10:16 -80.232729 0.322653 BFGS: 102 13:10:16 -80.241014 0.256479 BFGS: 103 13:10:16 -80.252970 0.215882 BFGS: 104 13:10:16 -80.263162 0.177937 BFGS: 105 13:10:16 -80.275936 0.158620 BFGS: 106 13:10:16 -80.284213 0.144883 BFGS: 107 13:10:16 -80.291098 0.137421 BFGS: 108 13:10:16 -80.297113 0.213480 BFGS: 109 13:10:16 -80.302669 0.190568 BFGS: 110 13:10:17 -80.308424 0.186057 BFGS: 111 13:10:17 -80.314644 0.193598 BFGS: 112 13:10:17 -80.318586 0.134238 BFGS: 113 13:10:17 -80.321998 0.118328 BFGS: 114 13:10:17 -80.326095 0.157255 BFGS: 115 13:10:17 -80.330675 0.203242 BFGS: 116 13:10:17 -80.333456 0.295293 BFGS: 117 13:10:17 -80.338766 0.306574 BFGS: 118 13:10:17 -80.347371 0.189015 BFGS: 119 13:10:17 -80.354048 0.157529 BFGS: 120 13:10:17 -80.360897 0.228788 BFGS: 121 13:10:17 -80.367771 0.215823 BFGS: 122 13:10:17 -80.373097 0.212629 BFGS: 123 13:10:17 -80.376260 0.170083 BFGS: 124 13:10:17 -80.377910 0.172130 BFGS: 125 13:10:17 -80.378905 0.048255 BFGS: 126 13:10:17 -80.379699 0.053312 BFGS: 127 13:10:17 -80.382202 0.059155 BFGS: 128 13:10:17 -80.382771 0.053060 BFGS: 129 13:10:17 -80.383317 0.068792 BFGS: 130 13:10:18 -80.384381 0.095315 BFGS: 131 13:10:18 -80.385225 0.115532 BFGS: 132 13:10:18 -80.386583 0.123336 BFGS: 133 13:10:18 -80.387910 0.139697 BFGS: 134 13:10:18 -80.389777 0.172644 BFGS: 135 13:10:18 -80.391286 0.068583 BFGS: 136 13:10:18 -80.392187 0.061698 BFGS: 137 13:10:18 -80.392913 0.043283 BFGS: 138 13:10:18 -80.394051 0.047525 BFGS: 139 13:10:18 -80.395098 0.071137 BFGS: 140 13:10:18 -80.396982 0.102661 BFGS: 141 13:10:18 -80.399031 0.081133 BFGS: 142 13:10:18 -80.399940 0.059423 BFGS: 143 13:10:18 -80.400749 0.076653 BFGS: 144 13:10:18 -80.401521 0.059943 BFGS: 145 13:10:18 -80.402299 0.067914 BFGS: 146 13:10:18 -80.402867 0.042405 BFGS: 147 13:10:18 -80.404424 0.076308 BFGS: 148 13:10:18 -80.403256 0.139559 BFGS: 149 13:10:18 -80.406057 0.169742 BFGS: 150 13:10:18 -80.409106 0.191487 BFGS: 151 13:10:19 -80.413020 0.194854 BFGS: 152 13:10:19 -80.416522 0.189530 BFGS: 153 13:10:19 -80.420290 0.182362 BFGS: 154 13:10:19 -80.424026 0.172461 BFGS: 155 13:10:19 -80.427718 0.164201 BFGS: 156 13:10:19 -80.431342 0.155377 BFGS: 157 13:10:19 -80.436206 0.149348 BFGS: 158 13:10:19 -80.439738 0.126970 BFGS: 159 13:10:19 -80.442888 0.118393 BFGS: 160 13:10:19 -80.445761 0.112895 BFGS: 161 13:10:19 -80.448430 0.111834 BFGS: 162 13:10:19 -80.450869 0.110524 BFGS: 163 13:10:19 -80.453552 0.098336 BFGS: 164 13:10:19 -80.455918 0.121429 BFGS: 165 13:10:19 -80.458297 0.117640 BFGS: 166 13:10:19 -80.459401 0.124944 BFGS: 167 13:10:19 -80.454816 0.121344 BFGS: 168 13:10:19 -80.460769 0.081627 BFGS: 169 13:10:19 -80.463483 0.091245 BFGS: 170 13:10:19 -80.468365 0.090948 BFGS: 171 13:10:20 -80.467521 0.164685 BFGS: 172 13:10:20 -80.472038 0.258033 BFGS: 173 13:10:20 -80.483095 0.153497 BFGS: 174 13:10:20 -80.484890 0.094798 BFGS: 175 13:10:20 -80.485068 0.033652 BFGS: 176 13:10:20 -80.485604 0.032107 BFGS: 177 13:10:20 -80.485881 0.026058 BFGS: 178 13:10:20 -80.486184 0.053862 BFGS: 179 13:10:20 -80.492510 0.070503 BFGS: 180 13:10:20 -80.487192 0.053416 BFGS: 181 13:10:20 -80.487723 0.041140 BFGS: 182 13:10:20 -80.488572 0.036226 BFGS: 183 13:10:20 -80.489303 0.041912 BFGS: 184 13:10:20 -80.495964 0.061046 BFGS: 185 13:10:20 -80.496744 0.051518 BFGS: 186 13:10:20 -80.497614 0.034947 BFGS: 187 13:10:20 -80.497989 0.025660 BFGS: 188 13:10:20 -80.497875 0.030111 BFGS: 189 13:10:21 -80.498051 0.023156 BFGS: 190 13:10:21 -80.498183 0.017859 BFGS: 191 13:10:21 -80.498111 0.011323 BFGS: 192 13:10:21 -80.498125 0.008977 BFGS: 193 13:10:21 -80.498153 0.011299 BFGS: 194 13:10:21 -80.498222 0.028655 BFGS: 195 13:10:21 -80.498338 0.022276 BFGS: 196 13:10:21 -80.491205 0.039761 BFGS: 197 13:10:21 -80.498167 0.011417 BFGS: 198 13:10:21 -80.498334 0.013872 BFGS: 199 13:10:21 -80.498435 0.028646 BFGS: 200 13:10:21 -80.492778 0.031533 BFGS: 201 13:10:22 -80.498912 0.037778 BFGS: 202 13:10:23 -80.493327 0.052142 BFGS: 203 13:10:23 -80.499683 0.040687 BFGS: 204 13:10:24 -80.499880 0.019287 BFGS: 205 13:10:24 -80.500046 0.016975 BFGS: 206 13:10:24 -80.494192 0.017647 BFGS: 207 13:10:25 -80.500232 0.021213 BFGS: 208 13:10:25 -80.500282 0.009376 BFGS: 209 13:10:25 -80.500326 0.009209 BFGS: 210 13:10:26 -80.494424 0.017187 BFGS: 211 13:10:26 -80.500333 0.008622 BFGS: 212 13:10:26 -80.500361 0.007187 BFGS: 213 13:10:27 -80.500360 0.007988 BFGS: 214 13:10:27 -80.500381 0.008042 BFGS: 215 13:10:27 -80.500404 0.008779 BFGS: 216 13:10:28 -80.500434 0.008606 BFGS: 217 13:10:28 -80.500466 0.010178 BFGS: 218 13:10:28 -80.494581 0.018787 BFGS: 219 13:10:29 -80.500503 0.013439 BFGS: 220 13:10:29 -80.500597 0.011911 BFGS: 221 13:10:29 -80.494741 0.022049 BFGS: 222 13:10:30 -80.500760 0.012390 BFGS: 223 13:10:30 -80.501321 0.012564 BFGS: 224 13:10:30 -80.501045 0.024462 BFGS: 225 13:10:31 -80.501564 0.013677 BFGS: 226 13:10:31 -80.501189 0.023063 BFGS: 227 13:10:31 -80.501325 0.010453 BFGS: 228 13:10:32 -80.501345 0.019438 BFGS: 229 13:10:32 -80.501277 0.008336 BFGS: 230 13:10:32 -80.501299 0.008128 BFGS: 231 13:10:32 -80.501429 0.007252 BFGS: 232 13:10:33 -80.492965 0.073354 BFGS: 233 13:10:33 -80.501336 0.008324 BFGS: 234 13:10:34 -80.495163 0.014005 BFGS: 235 13:10:34 -80.495475 0.023150 BFGS: 236 13:10:34 -80.501445 0.012879 BFGS: 237 13:10:34 -80.501471 0.008850 BFGS: 238 13:10:35 -80.501482 0.008824 BFGS: 239 13:10:35 -80.501285 0.008148 BFGS: 240 13:10:35 -80.501395 0.006251 BFGS: 241 13:10:35 -80.495230 0.018624 BFGS: 242 13:10:36 -80.495426 0.019970 BFGS: 243 13:10:36 -80.499964 0.026992 BFGS: 244 13:10:36 -80.501384 0.006827 BFGS: 245 13:10:37 -80.495513 0.018395 BFGS: 246 13:10:37 -80.501473 0.005932 BFGS: 247 13:10:38 -80.501016 0.011219 BFGS: 248 13:10:38 -80.501375 0.006321 BFGS: 249 13:10:38 -80.501464 0.005616 BFGS: 250 13:10:39 -80.501410 0.005240 BFGS: 251 13:10:39 -80.501498 0.004456 BFGS: 252 13:10:39 -80.495697 0.021605 BFGS: 253 13:10:40 -80.495554 0.019305 BFGS: 254 13:10:40 -80.501463 0.004781 BFGS: 255 13:10:40 -80.501428 0.005242 BFGS: 256 13:10:41 -80.495574 0.017637 BFGS: 257 13:10:41 -80.501612 0.009529 BFGS: 258 13:10:41 -80.501476 0.005427 BFGS: 259 13:10:42 -80.501543 0.002875 BFGS: 260 13:10:42 -80.501546 0.002501 BFGS: 261 13:10:43 -80.501675 0.006166 BFGS: 262 13:10:43 -80.495529 0.022969 BFGS: 263 13:10:43 -80.501495 0.004616 BFGS: 264 13:10:44 -80.501567 0.004195 BFGS: 265 13:10:44 -80.501590 0.005527 BFGS: 266 13:10:44 -80.501618 0.006362 BFGS: 267 13:10:45 -80.501630 0.005441 BFGS: 268 13:10:45 -80.501808 0.005521 BFGS: 269 13:10:45 -80.501653 0.003349 BFGS: 270 13:10:46 -80.501662 0.002918 BFGS: 271 13:10:46 -80.501725 0.007522 BFGS: 272 13:10:46 -80.501761 0.006152 BFGS: 273 13:10:47 -80.501636 0.005375 BFGS: 274 13:10:47 -80.501616 0.004721 BFGS: 275 13:10:47 -80.501777 0.006264 BFGS: 276 13:10:48 -80.501788 0.005664 BFGS: 277 13:10:48 -80.501577 0.008169 BFGS: 278 13:10:49 -80.501667 0.004715 BFGS: 279 13:10:49 -80.501704 0.013148 BFGS: 280 13:10:49 -80.501632 0.004997 BFGS: 281 13:10:50 -80.501636 0.005473 BFGS: 282 13:10:50 -80.501792 0.010110 BFGS: 283 13:10:50 -80.501932 0.005320 BFGS: 284 13:10:50 -80.501416 0.011760 BFGS: 285 13:10:51 -80.501649 0.004811 BFGS: 286 13:10:51 -80.501742 0.011019 BFGS: 287 13:10:51 -80.501795 0.005635 BFGS: 288 13:10:51 -80.501390 0.011795 BFGS: 289 13:10:52 -80.501660 0.004873 BFGS: 290 13:10:52 -80.501729 0.011228 BFGS: 291 13:10:52 -80.501938 0.005121 BFGS: 292 13:10:53 -80.500647 0.059681 BFGS: 293 13:10:53 -80.501560 0.011293 BFGS: 294 13:10:54 -80.501710 0.015527 BFGS: 295 13:10:54 -80.501870 0.004778 BFGS: 296 13:10:55 -80.501508 0.012762 BFGS: 297 13:10:55 -80.501673 0.005206 BFGS: 298 13:10:55 -80.501712 0.010083 BFGS: 299 13:10:55 -80.501866 0.006744 BFGS: 300 13:10:56 -80.500788 0.021267 BFGS: 301 13:10:56 -80.501615 0.006372 BFGS: 302 13:10:57 -80.501808 0.015618 BFGS: 303 13:10:57 -80.501708 0.002656 BFGS: 304 13:10:58 -80.501768 0.006501 BFGS: 305 13:10:58 -80.501867 0.004939 BFGS: 306 13:11:00 -80.501603 0.013929 BFGS: 307 13:11:00 -80.501689 0.005075 BFGS: 308 13:11:01 -80.501768 0.010524 BFGS: 309 13:11:01 -80.501797 0.005993 BFGS: 310 13:11:02 -80.501472 0.052935 BFGS: 311 13:11:02 -80.501575 0.012043 BFGS: 312 13:11:03 -80.501700 0.027405 BFGS: 313 13:11:03 -80.501783 0.011923 BFGS: 314 13:11:04 -80.501638 0.007465 BFGS: 315 13:11:04 -80.501690 0.004167 BFGS: 316 13:11:04 -80.501680 0.010346 BFGS: 317 13:11:05 -80.501774 0.007059 BFGS: 318 13:11:05 -80.501373 0.018881 BFGS: 319 13:11:06 -80.501672 0.005641 BFGS: 320 13:11:06 -80.501690 0.008323 BFGS: 321 13:11:07 -80.501839 0.005408 BFGS: 322 13:11:07 -80.499319 0.037826 BFGS: 323 13:11:08 -80.501666 0.007497 BFGS: 324 13:11:08 -80.501702 0.009268 BFGS: 325 13:11:09 -80.501849 0.005032 BFGS: 326 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-80.496050 0.018605 BFGS: 8565 14:15:06 -80.501673 0.037083 BFGS: 8566 14:15:06 -80.501685 0.021901 BFGS: 8567 14:15:06 -80.493961 0.121138 BFGS: 8568 14:15:06 -80.496049 0.018587 BFGS: 8569 14:15:07 -80.501674 0.037131 BFGS: 8570 14:15:07 -80.501686 0.021969 BFGS: 8571 14:15:08 -80.493962 0.121326 BFGS: 8572 14:15:08 -80.496049 0.018570 BFGS: 8573 14:15:08 -80.501675 0.037175 BFGS: 8574 14:15:08 -80.501686 0.022035 BFGS: 8575 14:15:08 -80.493963 0.121504 BFGS: 8576 14:15:08 -80.496048 0.018555 BFGS: 8577 14:15:08 -80.501676 0.037215 BFGS: 8578 14:15:08 -80.501686 0.022098 BFGS: 8579 14:15:08 -80.493964 0.121671 BFGS: 8580 14:15:08 -80.496048 0.018541 BFGS: 8581 14:15:08 -80.501678 0.037252 BFGS: 8582 14:15:08 -80.501687 0.022159 BFGS: 8583 14:15:08 -80.493965 0.121829 BFGS: 8584 14:15:08 -80.496047 0.018528 BFGS: 8585 14:15:08 -80.501679 0.037285 BFGS: 8586 14:15:09 -80.501687 0.022218 BFGS: 8587 14:15:09 -80.493966 0.121978 BFGS: 8588 14:15:09 -80.496047 0.018515 BFGS: 8589 14:15:09 -80.501680 0.037314 BFGS: 8590 14:15:09 -80.501687 0.022275 BFGS: 8591 14:15:09 -80.493967 0.122118 BFGS: 8592 14:15:09 -80.496046 0.018504 BFGS: 8593 14:15:09 -80.501681 0.037341 BFGS: 8594 14:15:09 -80.501688 0.022330 BFGS: 8595 14:15:09 -80.493968 0.122250 BFGS: 8596 14:15:09 -80.496045 0.018493 BFGS: 8597 14:15:09 -80.501682 0.037364 BFGS: 8598 14:15:09 -80.501688 0.022383 BFGS: 8599 14:15:09 -80.493969 0.122375 BFGS: 8600 14:15:09 -80.496045 0.018482 BFGS: 8601 14:15:10 -80.501682 0.037392 BFGS: 8602 14:15:10 -80.501689 0.022430 BFGS: 8603 14:15:10 -80.493970 0.122525 BFGS: 8604 14:15:10 -80.496044 0.018472 BFGS: 8605 14:15:10 -80.501683 0.037417 BFGS: 8606 14:15:10 -80.501689 0.022482 BFGS: 8607 14:15:10 -80.493971 0.122652 BFGS: 8608 14:15:10 -80.496044 0.018462 BFGS: 8609 14:15:10 -80.501684 0.037437 BFGS: 8610 14:15:10 -80.501689 0.022531 BFGS: 8611 14:15:10 -80.493972 0.122768 BFGS: 8612 14:15:10 -80.496043 0.018453 BFGS: 8613 14:15:10 -80.501685 0.037452 BFGS: 8614 14:15:10 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-80.496060 0.019922 BFGS: 9790 14:20:25 -80.501938 0.006393 BFGS: 9791 14:20:25 -80.501785 0.009425 BFGS: 9792 14:20:25 -80.501830 0.004781 BFGS: 9793 14:20:26 -80.496060 0.019721 BFGS: 9794 14:20:27 -80.501938 0.006394 BFGS: 9795 14:20:27 -80.501785 0.009543 BFGS: 9796 14:20:28 -80.501829 0.004767 BFGS: 9797 14:20:28 -80.496061 0.019553 BFGS: 9798 14:20:29 -80.501938 0.006395 BFGS: 9799 14:20:29 -80.501785 0.009665 BFGS: 9800 14:20:30 -80.501829 0.004755 BFGS: 9801 14:20:30 -80.496061 0.019413 BFGS: 9802 14:20:31 -80.501938 0.006396 BFGS: 9803 14:20:31 -80.501784 0.009788 BFGS: 9804 14:20:31 -80.501829 0.004746 BFGS: 9805 14:20:31 -80.496061 0.019297 BFGS: 9806 14:20:31 -80.501938 0.006398 BFGS: 9807 14:20:31 -80.501784 0.009910 BFGS: 9808 14:20:31 -80.501829 0.004739 BFGS: 9809 14:20:32 -80.496061 0.019203 BFGS: 9810 14:20:32 -80.501938 0.006399 BFGS: 9811 14:20:32 -80.501784 0.010030 BFGS: 9812 14:20:32 -80.501829 0.004734 BFGS: 9813 14:20:32 -80.496061 0.019126 BFGS: 9814 14:20:32 -80.501938 0.006400 BFGS: 9815 14:20:32 -80.501784 0.010146 BFGS: 9816 14:20:32 -80.501829 0.004730 BFGS: 9817 14:20:32 -80.496061 0.019064 BFGS: 9818 14:20:32 -80.501938 0.006401 BFGS: 9819 14:20:32 -80.501784 0.010088 BFGS: 9820 14:20:32 -80.501829 0.004735 BFGS: 9821 14:20:32 -80.496055 0.019015 BFGS: 9822 14:20:32 -80.501938 0.006454 BFGS: 9823 14:20:32 -80.501783 0.010258 BFGS: 9824 14:20:32 -80.501829 0.004730 BFGS: 9825 14:20:32 -80.496056 0.018974 BFGS: 9826 14:20:32 -80.501938 0.006481 BFGS: 9827 14:20:32 -80.501783 0.010361 BFGS: 9828 14:20:32 -80.501829 0.004732 BFGS: 9829 14:20:32 -80.496056 0.018944 BFGS: 9830 14:20:32 -80.501938 0.006501 BFGS: 9831 14:20:32 -80.501783 0.010461 BFGS: 9832 14:20:32 -80.501829 0.004751 BFGS: 9833 14:20:32 -80.496056 0.018920 BFGS: 9834 14:20:33 -80.501938 0.006519 BFGS: 9835 14:20:33 -80.501783 0.010557 BFGS: 9836 14:20:33 -80.501829 0.004770 BFGS: 9837 14:20:33 -80.496056 0.018903 BFGS: 9838 14:20:34 -80.501938 0.006535 BFGS: 9839 14:20:34 -80.501782 0.010647 BFGS: 9840 14:20:35 -80.501829 0.004788 BFGS: 9841 14:20:35 -80.496056 0.018890 BFGS: 9842 14:20:35 -80.501938 0.006551 BFGS: 9843 14:20:36 -80.501782 0.010734 BFGS: 9844 14:20:36 -80.501829 0.004805 BFGS: 9845 14:20:37 -80.496056 0.018880 BFGS: 9846 14:20:37 -80.501938 0.006565 BFGS: 9847 14:20:38 -80.501782 0.010816 BFGS: 9848 14:20:38 -80.501829 0.004821 BFGS: 9849 14:20:38 -80.496056 0.018873 BFGS: 9850 14:20:39 -80.501938 0.006579 BFGS: 9851 14:20:39 -80.501782 0.010895 BFGS: 9852 14:20:39 -80.501829 0.004837 BFGS: 9853 14:20:40 -80.496056 0.018869 BFGS: 9854 14:20:40 -80.501938 0.006592 BFGS: 9855 14:20:40 -80.501781 0.010971 BFGS: 9856 14:20:40 -80.501829 0.004852 BFGS: 9857 14:20:40 -80.496056 0.018867 BFGS: 9858 14:20:40 -80.501938 0.006604 BFGS: 9859 14:20:40 -80.501781 0.011044 BFGS: 9860 14:20:40 -80.501828 0.004866 BFGS: 9861 14:20:40 -80.496056 0.018866 BFGS: 9862 14:20:40 -80.501938 0.006616 BFGS: 9863 14:20:40 -80.501781 0.011113 BFGS: 9864 14:20:40 -80.501828 0.004880 BFGS: 9865 14:20:40 -80.496056 0.018867 BFGS: 9866 14:20:40 -80.501938 0.006627 BFGS: 9867 14:20:40 -80.501781 0.011180 BFGS: 9868 14:20:40 -80.501828 0.004893 BFGS: 9869 14:20:40 -80.496056 0.018868 BFGS: 9870 14:20:40 -80.501938 0.006637 BFGS: 9871 14:20:41 -80.501780 0.011245 BFGS: 9872 14:20:41 -80.501828 0.004906 BFGS: 9873 14:20:41 -80.496057 0.018871 BFGS: 9874 14:20:42 -80.501939 0.006648 BFGS: 9875 14:20:42 -80.501780 0.011307 BFGS: 9876 14:20:43 -80.501828 0.004918 BFGS: 9877 14:20:43 -80.496057 0.018874 BFGS: 9878 14:20:43 -80.501939 0.006658 BFGS: 9879 14:20:44 -80.501780 0.011367 BFGS: 9880 14:20:45 -80.501828 0.004930 BFGS: 9881 14:20:45 -80.496057 0.018877 BFGS: 9882 14:20:45 -80.501939 0.006667 BFGS: 9883 14:20:45 -80.501780 0.011425 BFGS: 9884 14:20:45 -80.501828 0.004941 BFGS: 9885 14:20:45 -80.496057 0.018880 BFGS: 9886 14:20:45 -80.501939 0.006676 BFGS: 9887 14:20:45 -80.501779 0.011481 BFGS: 9888 14:20:45 -80.501828 0.004952 BFGS: 9889 14:20:45 -80.496057 0.018884 BFGS: 9890 14:20:45 -80.501939 0.006685 BFGS: 9891 14:20:45 -80.501779 0.011535 BFGS: 9892 14:20:45 -80.501828 0.004962 BFGS: 9893 14:20:45 -80.496057 0.018888 BFGS: 9894 14:20:45 -80.501939 0.006693 BFGS: 9895 14:20:45 -80.501779 0.011588 BFGS: 9896 14:20:45 -80.501828 0.004973 BFGS: 9897 14:20:45 -80.496057 0.018892 BFGS: 9898 14:20:45 -80.501939 0.006701 BFGS: 9899 14:20:46 -80.501779 0.011639 BFGS: 9900 14:20:46 -80.501828 0.004982 BFGS: 9901 14:20:47 -80.496057 0.018896 BFGS: 9902 14:20:47 -80.501939 0.006709 BFGS: 9903 14:20:47 -80.501778 0.011689 BFGS: 9904 14:20:48 -80.501828 0.004992 BFGS: 9905 14:20:48 -80.496057 0.018900 BFGS: 9906 14:20:49 -80.501939 0.006716 BFGS: 9907 14:20:49 -80.501778 0.011737 BFGS: 9908 14:20:50 -80.501828 0.005001 BFGS: 9909 14:20:50 -80.496058 0.018903 BFGS: 9910 14:20:51 -80.501939 0.006723 BFGS: 9911 14:20:51 -80.501778 0.011784 BFGS: 9912 14:20:51 -80.501828 0.005009 BFGS: 9913 14:20:52 -80.496058 0.018907 BFGS: 9914 14:20:52 -80.501939 0.006730 BFGS: 9915 14:20:53 -80.501778 0.011829 BFGS: 9916 14:20:53 -80.501828 0.005018 BFGS: 9917 14:20:54 -80.496058 0.018910 BFGS: 9918 14:20:54 -80.501771 0.003909 BFGS: 9919 14:20:55 -80.496114 0.019112 BFGS: 9920 14:20:55 -80.501936 0.007341 BFGS: 9921 14:20:56 -80.501825 0.004982 BFGS: 9922 14:20:57 -80.501763 0.002809 BFGS: 9923 14:20:57 -80.496071 0.019107 BFGS: 9924 14:20:58 -80.501936 0.007234 BFGS: 9925 14:20:58 -80.501776 0.011410 BFGS: 9926 14:20:59 -80.501753 0.004709 BFGS: 9927 14:21:00 -80.496063 0.019423 BFGS: 9928 14:21:00 -80.501771 0.003668 BFGS: 9929 14:21:00 -80.496115 0.019357 BFGS: 9930 14:21:01 -80.501937 0.007090 BFGS: 9931 14:21:02 -80.501824 0.005107 BFGS: 9932 14:21:02 -80.501762 0.002874 BFGS: 9933 14:21:03 -80.496070 0.019506 BFGS: 9934 14:21:03 -80.501870 0.007112 BFGS: 9935 14:21:04 -80.501734 0.014960 BFGS: 9936 14:21:04 -80.501821 0.005717 BFGS: 9937 14:21:05 -80.496060 0.019953 BFGS: 9938 14:21:05 -80.501770 0.003586 BFGS: 9939 14:21:06 -80.496115 0.019372 BFGS: 9940 14:21:06 -80.501938 0.006909 BFGS: 9941 14:21:07 -80.501819 0.005612 BFGS: 9942 14:21:07 -80.501761 0.003120 BFGS: 9943 14:21:07 -80.496069 0.019999 BFGS: 9944 14:21:08 -80.501937 0.006984 BFGS: 9945 14:21:08 -80.501768 0.011333 BFGS: 9946 14:21:09 -80.501751 0.004692 BFGS: 9947 14:21:09 -80.496063 0.020422 BFGS: 9948 14:21:10 -80.501771 0.003563 BFGS: 9949 14:21:10 -80.496115 0.019613 BFGS: 9950 14:21:11 -80.501871 0.006972 BFGS: 9951 14:21:12 -80.501782 0.010547 BFGS: 9952 14:21:13 -80.501752 0.004731 BFGS: 9953 14:21:14 -80.496063 0.022258 BFGS: 9954 14:21:14 -80.501771 0.003569 BFGS: 9955 14:21:14 -80.495921 0.020020 BFGS: 9956 14:21:15 -80.501871 0.007016 BFGS: 9957 14:21:16 -80.501663 0.020416 BFGS: 9958 14:21:16 -80.501815 0.006363 BFGS: 9959 14:21:17 -80.496066 0.022491 BFGS: 9960 14:21:17 -80.501768 0.003240 BFGS: 9961 14:21:17 -80.501865 0.007710 BFGS: 9962 14:21:18 -80.501771 0.003643 BFGS: 9963 14:21:18 -80.501938 0.006851 BFGS: 9964 14:21:18 -80.501771 0.003787 BFGS: 9965 14:21:19 -80.501939 0.006730 BFGS: 9966 14:21:19 -80.501939 0.006710 BFGS: 9967 14:21:20 -80.501767 0.007430 BFGS: 9968 14:21:20 -80.501825 0.004048 BFGS: 9969 14:21:20 -80.496060 0.018037 BFGS: 9970 14:21:21 -80.501770 0.003600 BFGS: 9971 14:21:21 -80.496116 0.018964 BFGS: 9972 14:21:21 -80.501938 0.006755 BFGS: 9973 14:21:22 -80.501815 0.004339 BFGS: 9974 14:21:23 -80.501835 0.004004 BFGS: 9975 14:21:23 -80.496063 0.017879 BFGS: 9976 14:21:24 -80.501937 0.006865 BFGS: 9977 14:21:24 -80.501754 0.008737 BFGS: 9978 14:21:25 -80.501824 0.004301 BFGS: 9979 14:21:26 -80.496074 0.017923 BFGS: 9980 14:21:26 -80.501769 0.003516 BFGS: 9981 14:21:27 -80.495924 0.018964 BFGS: 9982 14:21:27 -80.501771 0.003906 BFGS: 9983 14:21:28 -80.501937 0.007048 BFGS: 9984 14:21:28 -80.501939 0.006850 BFGS: 9985 14:21:29 -80.501762 0.010392 BFGS: 9986 14:21:29 -80.501824 0.004058 BFGS: 9987 14:21:30 -80.496074 0.016610 BFGS: 9988 14:21:30 -80.501769 0.003631 BFGS: 9989 14:21:31 -80.501865 0.007811 BFGS: 9990 14:21:32 -80.501771 0.004017 BFGS: 9991 14:21:32 -80.501937 0.007140 BFGS: 9992 14:21:33 -80.501939 0.006935 BFGS: 9993 14:21:33 -80.501763 0.012457 BFGS: 9994 14:21:33 -80.501824 0.004162 BFGS: 9995 14:21:34 -80.496058 0.015634 BFGS: 9996 14:21:34 -80.501771 0.003930 BFGS: 9997 14:21:34 -80.496116 0.018224 BFGS: 9998 14:21:35 -80.501938 0.007125 BFGS: 9999 14:21:35 -80.501813 0.005408 BFGS: 10000 14:21:35 -80.501834 0.003805 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0038790543285308248 eV/Angstrom Maximum stress component: 9.730127569942379e-05 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 = [[0.60365408 0.17839812 0.08248879] [0.39634592 0.67839812 0.41751121] [0.39634592 0.82160188 0.91751121] [0.60365408 0.32160188 0.58248879] [0.51842827 0.42171217 0.87282335] [0.48157173 0.92171217 0.62717665] [0.48157173 0.57828783 0.12717665] [0.51842827 0.07828783 0.37282335] [0.78022911 0.06512405 0.18541687] [0.21977089 0.56512405 0.31458313] [0.21977089 0.93487595 0.81458313] [0.78022911 0.43487595 0.68541687] [0.68513571 0.64137925 0.08489072] [0.31486429 0.14137925 0.41510928] [0.31486429 0.35862075 0.91510928] [0.68513571 0.85862075 0.58489072] [0.95886837 0.2657811 0.41075675] [0.04113163 0.7657811 0.08924325] [0.04113163 0.7342189 0.58924325] [0.95886837 0.2342189 0.91075675] [0.79154866 0.64827814 0.02442985] [0.20845134 0.14827814 0.47557015] [0.20845134 0.35172186 0.97557015] [0.79154866 0.85172186 0.52442985] [0.95753131 0.42520591 0.22387416] [0.04246869 0.92520591 0.27612584] [0.04246869 0.57479409 0.77612584] [0.95753131 0.07479409 0.72387416]] cellpar = Cell([[15.625978431179767, -2.010686308632325e-17, -0.48428620858414534], [-2.7162058852066666e-17, 7.17905238961448, 2.038254856702811e-17], [-7.825746155745155, 2.633126126714601e-17, 6.152411458964311]]) forces = [[ 1.63884382e-03 -3.87905433e-03 1.24743755e-03] [-1.63884382e-03 -3.87905433e-03 -1.24743755e-03] [-1.63884382e-03 3.87905433e-03 -1.24743755e-03] [ 1.63884382e-03 3.87905433e-03 1.24743755e-03] [ 1.74327386e-03 4.48015473e-04 1.06123573e-03] [-1.74327386e-03 4.48015473e-04 -1.06123573e-03] [-1.74327386e-03 -4.48015473e-04 -1.06123573e-03] [ 1.74327386e-03 -4.48015473e-04 1.06123573e-03] [-1.45195702e-03 -7.70334402e-04 -3.59474362e-04] [ 1.45195702e-03 -7.70334402e-04 3.59474362e-04] [ 1.45195702e-03 7.70334402e-04 3.59474362e-04] [-1.45195702e-03 7.70334402e-04 -3.59474362e-04] [ 2.76285111e-03 -7.71269906e-05 3.98355957e-04] [-2.76285111e-03 -7.71269906e-05 -3.98355957e-04] [-2.76285111e-03 7.71269906e-05 -3.98355957e-04] [ 2.76285111e-03 7.71269906e-05 3.98355957e-04] [-2.96895361e-03 -1.20581378e-03 -9.50642149e-04] [ 2.96895361e-03 -1.20581378e-03 9.50642149e-04] [ 2.96895361e-03 1.20581378e-03 9.50642149e-04] [-2.96895361e-03 1.20581378e-03 -9.50642149e-04] [ 1.43018262e-04 1.27356859e-04 -2.54567926e-03] [-1.43018262e-04 1.27356859e-04 2.54567926e-03] [-1.43018262e-04 -1.27356859e-04 2.54567926e-03] [ 1.43018262e-04 -1.27356859e-04 -2.54567926e-03] [-5.17006449e-04 -8.16892186e-04 1.02908920e-04] [ 5.17006449e-04 -8.16892186e-04 -1.02908920e-04] [ 5.17006449e-04 8.16892186e-04 -1.02908920e-04] [-5.17006449e-04 8.16892186e-04 1.02908920e-04]] stress = [-9.73012757e-05 4.70145087e-05 3.24055395e-05 5.33209531e-21 1.92557363e-05 2.73660631e-21] energy per atom = -2.78782424873765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0