element(s): ['S'] AFLOW prototype label: A_mC64_15_8f 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', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['28.2106', '0.32787676', '0.30932699', '88.4553', '0.78778738', '0.76098757', '0.011120134', '0.80831263', '0.58207453', '0.12870855', '0.84551243', '0.43588472', '0.99810019', '0.80504814', '0.24240855', '0.93578285', '0.78160951', '0.13414412', '0.10961882', '0.96731813', '0.68826263', '0.31004419', '0.96807209', '0.82025016', '0.50319356', '0.96723916', '0.68801015', '0.69614528'] 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', 'S'] representative atom coordinates = [[0.71221262 0.26098757 0.98887987] [0.69168737 0.08207453 0.87129145] [0.65448757 0.93588472 0.00189981] [0.69495186 0.74240855 0.06421715] [0.71839049 0.63414412 0.89038118] [0.53268187 0.18826263 0.68995581] [0.53192791 0.32025016 0.49680644] [0.53276084 0.18801015 0.30385472]] spacegroup = 15 cell = [[28.2106, 0, 0], [0, 9.2496, 0], [0.23523343009795, 0, 8.7231288494074]] ========================================= Step Time Energy fmax BFGS: 0 15:31:03 -163.227213 2.772252 BFGS: 1 15:31:03 -168.692376 3.533110 BFGS: 2 15:31:04 -172.667325 3.519218 BFGS: 3 15:31:04 -168.551413 4.554934 BFGS: 4 15:31:04 -172.239414 4.496316 BFGS: 5 15:31:04 -170.858500 4.292753 BFGS: 6 15:31:04 -173.461820 3.098663 BFGS: 7 15:31:04 -172.306288 4.564260 BFGS: 8 15:31:04 -175.319114 2.510816 BFGS: 9 15:31:04 -172.418680 3.687095 BFGS: 10 15:31:04 -175.242295 3.346570 BFGS: 11 15:31:04 -171.917955 4.428209 BFGS: 12 15:31:04 -175.295849 3.719871 BFGS: 13 15:31:04 -174.297330 3.610533 BFGS: 14 15:31:04 -176.464656 2.583912 BFGS: 15 15:31:04 -176.029841 4.278651 BFGS: 16 15:31:04 -177.263356 0.580446 BFGS: 17 15:31:04 -177.432205 0.670065 BFGS: 18 15:31:04 -177.840291 1.342175 BFGS: 19 15:31:04 -178.116236 0.831155 BFGS: 20 15:31:04 -178.221111 1.297560 BFGS: 21 15:31:04 -178.346807 2.550982 BFGS: 22 15:31:04 -178.476869 0.979472 BFGS: 23 15:31:04 -178.628350 0.630056 BFGS: 24 15:31:04 -178.859299 1.100958 BFGS: 25 15:31:04 -178.934498 0.595430 BFGS: 26 15:31:04 -178.965863 0.288249 BFGS: 27 15:31:05 -178.996230 0.194854 BFGS: 28 15:31:05 -179.027367 0.550621 BFGS: 29 15:31:05 -179.061167 0.477569 BFGS: 30 15:31:05 -179.091828 0.371036 BFGS: 31 15:31:05 -179.115974 0.307190 BFGS: 32 15:31:05 -179.134651 0.408718 BFGS: 33 15:31:05 -179.176472 0.375359 BFGS: 34 15:31:05 -179.207161 0.182725 BFGS: 35 15:31:05 -179.217605 0.336244 BFGS: 36 15:31:05 -179.226482 0.211853 BFGS: 37 15:31:05 -179.240030 0.224580 BFGS: 38 15:31:05 -179.265723 0.403507 BFGS: 39 15:31:05 -179.283737 0.288065 BFGS: 40 15:31:05 -179.290303 0.283626 BFGS: 41 15:31:05 -179.294506 0.150310 BFGS: 42 15:31:05 -179.304120 0.223156 BFGS: 43 15:31:05 -179.312011 0.253683 BFGS: 44 15:31:05 -179.319635 0.249969 BFGS: 45 15:31:05 -179.324314 0.150655 BFGS: 46 15:31:05 -179.327479 0.121708 BFGS: 47 15:31:05 -179.330358 0.090790 BFGS: 48 15:31:05 -179.333831 0.139740 BFGS: 49 15:31:05 -179.337621 0.160059 BFGS: 50 15:31:05 -179.343250 0.271482 BFGS: 51 15:31:05 -179.348952 0.320235 BFGS: 52 15:31:05 -179.357881 0.259128 BFGS: 53 15:31:05 -179.365489 0.166481 BFGS: 54 15:31:05 -179.369651 0.104147 BFGS: 55 15:31:05 -179.373091 0.237884 BFGS: 56 15:31:05 -179.377898 0.212897 BFGS: 57 15:31:05 -179.389210 0.233598 BFGS: 58 15:31:05 -179.396981 0.342049 BFGS: 59 15:31:05 -179.406048 0.273512 BFGS: 60 15:31:06 -179.410970 0.252119 BFGS: 61 15:31:06 -179.414142 0.096663 BFGS: 62 15:31:06 -179.415865 0.138710 BFGS: 63 15:31:06 -179.419669 0.070860 BFGS: 64 15:31:06 -179.410345 0.164582 BFGS: 65 15:31:06 -179.423225 0.239008 BFGS: 66 15:31:06 -179.415340 0.300456 BFGS: 67 15:31:06 -179.432115 0.315167 BFGS: 68 15:31:06 -179.439349 0.251810 BFGS: 69 15:31:06 -179.446384 0.122674 BFGS: 70 15:31:06 -179.449665 0.186115 BFGS: 71 15:31:06 -179.453880 0.242462 BFGS: 72 15:31:06 -179.455983 0.227090 BFGS: 73 15:31:06 -179.449723 0.165652 BFGS: 74 15:31:06 -179.464688 0.127888 BFGS: 75 15:31:06 -179.467885 0.213436 BFGS: 76 15:31:06 -179.460284 0.234816 BFGS: 77 15:31:06 -179.463342 0.181689 BFGS: 78 15:31:06 -179.468562 0.183568 BFGS: 79 15:31:06 -179.473606 0.198144 BFGS: 80 15:31:06 -179.479665 0.200278 BFGS: 81 15:31:06 -179.485326 0.224412 BFGS: 82 15:31:06 -179.491757 0.224243 BFGS: 83 15:31:06 -179.498314 0.247288 BFGS: 84 15:31:06 -179.504876 0.207503 BFGS: 85 15:31:06 -179.510635 0.211779 BFGS: 86 15:31:06 -179.516456 0.180496 BFGS: 87 15:31:06 -179.524728 0.209091 BFGS: 88 15:31:06 -179.530166 0.141082 BFGS: 89 15:31:06 -179.534178 0.197624 BFGS: 90 15:31:06 -179.538742 0.122692 BFGS: 91 15:31:06 -179.542940 0.156470 BFGS: 92 15:31:06 -179.547282 0.222188 BFGS: 93 15:31:06 -179.552283 0.130783 BFGS: 94 15:31:06 -179.551173 0.142815 BFGS: 95 15:31:06 -179.554214 0.121390 BFGS: 96 15:31:06 -179.556831 0.121377 BFGS: 97 15:31:07 -179.559176 0.109384 BFGS: 98 15:31:07 -179.561958 0.126888 BFGS: 99 15:31:07 -179.564925 0.126026 BFGS: 100 15:31:07 -179.567432 0.133638 BFGS: 101 15:31:07 -179.570048 0.134474 BFGS: 102 15:31:07 -179.568892 0.146939 BFGS: 103 15:31:07 -179.569908 0.153484 BFGS: 104 15:31:07 -179.573208 0.156787 BFGS: 105 15:31:07 -179.576612 0.154020 BFGS: 106 15:31:07 -179.577375 0.156242 BFGS: 107 15:31:07 -179.580914 0.157259 BFGS: 108 15:31:07 -179.584170 0.143927 BFGS: 109 15:31:07 -179.587872 0.133979 BFGS: 110 15:31:07 -179.591686 0.123436 BFGS: 111 15:31:07 -179.595645 0.136118 BFGS: 112 15:31:07 -179.599684 0.147546 BFGS: 113 15:31:07 -179.603822 0.158522 BFGS: 114 15:31:07 -179.608009 0.163553 BFGS: 115 15:31:07 -179.611535 0.173966 BFGS: 116 15:31:07 -179.615863 0.161976 BFGS: 117 15:31:07 -179.620111 0.178105 BFGS: 118 15:31:07 -179.624246 0.188742 BFGS: 119 15:31:07 -179.628834 0.206235 BFGS: 120 15:31:07 -179.633425 0.220540 BFGS: 121 15:31:07 -179.637767 0.237318 BFGS: 122 15:31:07 -179.642310 0.253232 BFGS: 123 15:31:07 -179.646557 0.267881 BFGS: 124 15:31:07 -179.652010 0.283675 BFGS: 125 15:31:07 -179.655687 0.291842 BFGS: 126 15:31:07 -179.660845 0.309083 BFGS: 127 15:31:07 -179.665708 0.321299 BFGS: 128 15:31:07 -179.669940 0.332621 BFGS: 129 15:31:07 -179.674810 0.347429 BFGS: 130 15:31:07 -179.679133 0.356380 BFGS: 131 15:31:07 -179.683883 0.369787 BFGS: 132 15:31:07 -179.688439 0.377603 BFGS: 133 15:31:07 -179.693091 0.388702 BFGS: 134 15:31:08 -179.698219 0.390445 BFGS: 135 15:31:08 -179.703047 0.401007 BFGS: 136 15:31:08 -179.708208 0.408295 BFGS: 137 15:31:08 -179.713315 0.418906 BFGS: 138 15:31:08 -179.718758 0.423801 BFGS: 139 15:31:08 -179.723703 0.428678 BFGS: 140 15:31:08 -179.729617 0.434411 BFGS: 141 15:31:08 -179.734879 0.431053 BFGS: 142 15:31:08 -179.740204 0.435844 BFGS: 143 15:31:08 -179.740328 0.440549 BFGS: 144 15:31:08 -179.746360 0.439861 BFGS: 145 15:31:08 -179.751596 0.441799 BFGS: 146 15:31:08 -179.757246 0.441448 BFGS: 147 15:31:08 -179.762838 0.440059 BFGS: 148 15:31:08 -179.768593 0.440796 BFGS: 149 15:31:08 -179.774362 0.437691 BFGS: 150 15:31:08 -179.780306 0.438140 BFGS: 151 15:31:08 -179.786267 0.434575 BFGS: 152 15:31:08 -179.792407 0.434139 BFGS: 153 15:31:08 -179.798561 0.430217 BFGS: 154 15:31:08 -179.804891 0.428853 BFGS: 155 15:31:08 -179.811288 0.424528 BFGS: 156 15:31:08 -179.817723 0.419660 BFGS: 157 15:31:08 -179.824161 0.414541 BFGS: 158 15:31:08 -179.830751 0.411668 BFGS: 159 15:31:08 -179.837298 0.406719 BFGS: 160 15:31:08 -179.844164 0.406658 BFGS: 161 15:31:08 -179.856931 0.392457 BFGS: 162 15:31:08 -179.863047 0.392593 BFGS: 163 15:31:08 -179.870375 0.387123 BFGS: 164 15:31:08 -179.876979 0.386190 BFGS: 165 15:31:08 -179.884930 0.376322 BFGS: 166 15:31:08 -179.891791 0.370684 BFGS: 167 15:31:08 -179.898942 0.361937 BFGS: 168 15:31:08 -179.905892 0.357172 BFGS: 169 15:31:08 -179.912878 0.347522 BFGS: 170 15:31:08 -179.919784 0.343294 BFGS: 171 15:31:08 -179.926754 0.332665 BFGS: 172 15:31:08 -179.934191 0.331280 BFGS: 173 15:31:08 -179.941115 0.316025 BFGS: 174 15:31:08 -179.947556 0.321140 BFGS: 175 15:31:08 -179.954342 0.288043 BFGS: 176 15:31:08 -179.960856 0.300344 BFGS: 177 15:31:09 -179.966183 0.283285 BFGS: 178 15:31:09 -179.973104 0.281882 BFGS: 179 15:31:09 -179.978567 0.275769 BFGS: 180 15:31:09 -179.983907 0.266873 BFGS: 181 15:31:09 -179.990122 0.262391 BFGS: 182 15:31:09 -179.996196 0.251519 BFGS: 183 15:31:09 -180.002087 0.242222 BFGS: 184 15:31:09 -180.007884 0.231478 BFGS: 185 15:31:09 -180.013466 0.221374 BFGS: 186 15:31:09 -180.018988 0.209205 BFGS: 187 15:31:09 -180.024094 0.199593 BFGS: 188 15:31:09 -180.029080 0.179104 BFGS: 189 15:31:09 -180.033609 0.174654 BFGS: 190 15:31:09 -180.038281 0.150793 BFGS: 191 15:31:09 -180.042984 0.129538 BFGS: 192 15:31:09 -180.045184 0.131168 BFGS: 193 15:31:09 -180.049215 0.170948 BFGS: 194 15:31:09 -180.051631 0.119405 BFGS: 195 15:31:09 -180.056662 0.123608 BFGS: 196 15:31:09 -180.059353 0.096806 BFGS: 197 15:31:09 -180.061368 0.115259 BFGS: 198 15:31:09 -180.066079 0.143969 BFGS: 199 15:31:09 -180.072245 0.182919 BFGS: 200 15:31:09 -180.077882 0.257250 BFGS: 201 15:31:09 -180.081943 0.187426 BFGS: 202 15:31:09 -180.083691 0.188370 BFGS: 203 15:31:09 -180.086847 0.168935 BFGS: 204 15:31:09 -180.089713 0.157656 BFGS: 205 15:31:09 -180.092554 0.109901 BFGS: 206 15:31:09 -180.097241 0.085712 BFGS: 207 15:31:09 -180.100859 0.092059 BFGS: 208 15:31:09 -180.103731 0.107150 BFGS: 209 15:31:09 -180.105220 0.119863 BFGS: 210 15:31:09 -180.106862 0.114248 BFGS: 211 15:31:09 -180.109526 0.117847 BFGS: 212 15:31:09 -180.110204 0.109527 BFGS: 213 15:31:09 -180.111957 0.082813 BFGS: 214 15:31:09 -180.116150 0.101106 BFGS: 215 15:31:09 -180.118130 0.055247 BFGS: 216 15:31:09 -180.120360 0.076341 BFGS: 217 15:31:09 -180.122358 0.073595 BFGS: 218 15:31:10 -180.124845 0.092638 BFGS: 219 15:31:10 -180.126769 0.087736 BFGS: 220 15:31:10 -180.128406 0.064932 BFGS: 221 15:31:10 -180.132828 0.039034 BFGS: 222 15:31:10 -180.133645 0.072493 BFGS: 223 15:31:10 -180.133168 0.173350 BFGS: 224 15:31:10 -180.136019 0.166346 BFGS: 225 15:31:10 -180.139989 0.113831 BFGS: 226 15:31:10 -180.143368 0.114000 BFGS: 227 15:31:10 -180.141226 0.116630 BFGS: 228 15:31:10 -180.152029 0.112202 BFGS: 229 15:31:10 -180.151482 0.116493 BFGS: 230 15:31:10 -180.153067 0.048021 BFGS: 231 15:31:10 -180.134197 0.060048 BFGS: 232 15:31:10 -180.154774 0.071730 BFGS: 233 15:31:10 -180.155679 0.042416 BFGS: 234 15:31:10 -180.148254 0.041564 BFGS: 235 15:31:10 -180.152132 0.035265 BFGS: 236 15:31:10 -180.142904 0.030319 BFGS: 237 15:31:10 -180.160882 0.057632 BFGS: 238 15:31:10 -180.161851 0.058231 BFGS: 239 15:31:10 -180.143611 0.040549 BFGS: 240 15:31:10 -180.163113 0.045252 BFGS: 241 15:31:10 -180.160532 0.080683 BFGS: 242 15:31:10 -180.164116 0.125136 BFGS: 243 15:31:10 -180.164491 0.069469 BFGS: 244 15:31:10 -180.142304 0.046781 BFGS: 245 15:31:10 -180.155571 0.054722 BFGS: 246 15:31:10 -180.156135 0.105229 BFGS: 247 15:31:10 -180.166864 0.107024 BFGS: 248 15:31:10 -180.168411 0.147390 BFGS: 249 15:31:10 -180.170127 0.186309 BFGS: 250 15:31:10 -180.172402 0.216731 BFGS: 251 15:31:10 -180.174818 0.228345 BFGS: 252 15:31:10 -180.178239 0.255165 BFGS: 253 15:31:10 -180.182408 0.204922 BFGS: 254 15:31:10 -180.187497 0.200011 BFGS: 255 15:31:10 -180.192121 0.249413 BFGS: 256 15:31:10 -180.199210 0.176971 BFGS: 257 15:31:10 -180.204865 0.268738 BFGS: 258 15:31:10 -180.205572 0.183439 BFGS: 259 15:31:11 -180.211397 0.253078 BFGS: 260 15:31:11 -180.218072 0.221004 BFGS: 261 15:31:11 -180.223168 0.294013 BFGS: 262 15:31:11 -180.229590 0.193496 BFGS: 263 15:31:11 -180.233076 0.387480 BFGS: 264 15:31:11 -180.236734 0.223879 BFGS: 265 15:31:11 -180.240038 0.156816 BFGS: 266 15:31:11 -180.244994 0.284459 BFGS: 267 15:31:11 -180.248044 0.157003 BFGS: 268 15:31:11 -180.250519 0.140836 BFGS: 269 15:31:11 -180.252655 0.256928 BFGS: 270 15:31:11 -180.254744 0.194264 BFGS: 271 15:31:11 -180.255966 0.146958 BFGS: 272 15:31:11 -180.257554 0.133088 BFGS: 273 15:31:11 -180.259058 0.116957 BFGS: 274 15:31:11 -180.260761 0.128033 BFGS: 275 15:31:11 -180.262726 0.102856 BFGS: 276 15:31:11 -180.264877 0.099637 BFGS: 277 15:31:11 -180.266685 0.157726 BFGS: 278 15:31:11 -180.268158 0.082313 BFGS: 279 15:31:11 -180.269243 0.120646 BFGS: 280 15:31:11 -180.269046 0.451098 BFGS: 281 15:31:11 -180.272497 0.119216 BFGS: 282 15:31:11 -180.275541 0.079115 BFGS: 283 15:31:11 -180.279574 0.108248 BFGS: 284 15:31:11 -180.284586 0.159960 BFGS: 285 15:31:11 -180.289631 0.166670 BFGS: 286 15:31:11 -180.293553 0.136965 BFGS: 287 15:31:11 -180.299222 0.134979 BFGS: 288 15:31:11 -180.304384 0.106465 BFGS: 289 15:31:11 -180.309567 0.112512 BFGS: 290 15:31:11 -180.316709 0.097335 BFGS: 291 15:31:11 -180.321452 0.164836 BFGS: 292 15:31:11 -180.327094 0.145271 BFGS: 293 15:31:11 -180.333060 0.126289 BFGS: 294 15:31:11 -180.337877 0.170028 BFGS: 295 15:31:11 -180.342967 0.200267 BFGS: 296 15:31:11 -180.349110 0.209640 BFGS: 297 15:31:11 -180.354435 0.255756 BFGS: 298 15:31:11 -180.359715 0.214844 BFGS: 299 15:31:11 -180.362330 0.264150 BFGS: 300 15:31:12 -180.365392 0.144891 BFGS: 301 15:31:12 -180.368472 0.089677 BFGS: 302 15:31:12 -180.369557 0.170527 BFGS: 303 15:31:12 -180.373251 0.140482 BFGS: 304 15:31:12 -180.375968 0.155851 BFGS: 305 15:31:12 -180.378628 0.094732 BFGS: 306 15:31:12 -180.380423 0.107210 BFGS: 307 15:31:12 -180.381965 0.085830 BFGS: 308 15:31:12 -180.383070 0.077298 BFGS: 309 15:31:12 -180.383971 0.082836 BFGS: 310 15:31:12 -180.384747 0.068033 BFGS: 311 15:31:12 -180.385290 0.070290 BFGS: 312 15:31:12 -180.385796 0.065674 BFGS: 313 15:31:12 -180.386278 0.066342 BFGS: 314 15:31:12 -180.386730 0.066288 BFGS: 315 15:31:12 -180.387155 0.068857 BFGS: 316 15:31:12 -180.387575 0.070482 BFGS: 317 15:31:12 -180.387967 0.072489 BFGS: 318 15:31:12 -180.388814 0.072832 BFGS: 319 15:31:12 -180.389247 0.072561 BFGS: 320 15:31:12 -180.390152 0.075099 BFGS: 321 15:31:12 -180.390802 0.074043 BFGS: 322 15:31:12 -180.391216 0.070438 BFGS: 323 15:31:12 -180.391956 0.089302 BFGS: 324 15:31:12 -180.393812 0.065824 BFGS: 325 15:31:12 -180.394622 0.081435 BFGS: 326 15:31:12 -180.396800 0.079653 BFGS: 327 15:31:12 -180.399026 0.094426 BFGS: 328 15:31:12 -180.399811 0.089172 BFGS: 329 15:31:12 -180.401041 0.103331 BFGS: 330 15:31:12 -180.402138 0.111290 BFGS: 331 15:31:12 -180.401174 0.094609 BFGS: 332 15:31:12 -180.401772 0.083589 BFGS: 333 15:31:12 -180.402832 0.092553 BFGS: 334 15:31:12 -180.403516 0.098773 BFGS: 335 15:31:12 -180.404140 0.101712 BFGS: 336 15:31:12 -180.404873 0.120407 BFGS: 337 15:31:12 -180.405769 0.147097 BFGS: 338 15:31:12 -180.407056 0.169760 BFGS: 339 15:31:12 -180.407202 0.189932 BFGS: 340 15:31:12 -180.408690 0.211080 BFGS: 341 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0.040545 BFGS: 9776 15:35:18 -180.577416 0.038304 BFGS: 9777 15:35:18 -180.577375 0.038112 BFGS: 9778 15:35:18 -180.577377 0.037747 BFGS: 9779 15:35:18 -180.577349 0.036786 BFGS: 9780 15:35:18 -180.577382 0.039149 BFGS: 9781 15:35:18 -180.577367 0.036921 BFGS: 9782 15:35:18 -180.577410 0.036900 BFGS: 9783 15:35:18 -180.577371 0.037136 BFGS: 9784 15:35:18 -180.577373 0.037145 BFGS: 9785 15:35:18 -180.577471 0.038914 BFGS: 9786 15:35:18 -180.577375 0.036548 BFGS: 9787 15:35:19 -180.577346 0.039486 BFGS: 9788 15:35:19 -180.577374 0.038084 BFGS: 9789 15:35:19 -180.577408 0.036780 BFGS: 9790 15:35:19 -180.577415 0.037689 BFGS: 9791 15:35:19 -180.577377 0.037839 BFGS: 9792 15:35:19 -180.577416 0.037728 BFGS: 9793 15:35:19 -180.577416 0.037751 BFGS: 9794 15:35:19 -180.577364 0.038101 BFGS: 9795 15:35:19 -180.577375 0.037847 BFGS: 9796 15:35:19 -180.577404 0.037112 BFGS: 9797 15:35:19 -180.577414 0.037645 BFGS: 9798 15:35:19 -180.577377 0.037786 BFGS: 9799 15:35:19 -180.577415 0.037703 BFGS: 9800 15:35:19 -180.577416 0.037733 BFGS: 9801 15:35:19 -180.577364 0.038119 BFGS: 9802 15:35:19 -180.577375 0.037841 BFGS: 9803 15:35:19 -180.577404 0.037100 BFGS: 9804 15:35:19 -180.577414 0.037643 BFGS: 9805 15:35:19 -180.577417 0.037782 BFGS: 9806 15:35:19 -180.577364 0.038123 BFGS: 9807 15:35:19 -180.577374 0.037871 BFGS: 9808 15:35:19 -180.577404 0.037097 BFGS: 9809 15:35:19 -180.577415 0.037660 BFGS: 9810 15:35:19 -180.577376 0.037801 BFGS: 9811 15:35:19 -180.577416 0.037716 BFGS: 9812 15:35:19 -180.577416 0.037745 BFGS: 9813 15:35:19 -180.577364 0.038122 BFGS: 9814 15:35:19 -180.577375 0.037849 BFGS: 9815 15:35:19 -180.577404 0.037104 BFGS: 9816 15:35:19 -180.577415 0.037649 BFGS: 9817 15:35:19 -180.577377 0.037791 BFGS: 9818 15:35:19 -180.577416 0.037707 BFGS: 9819 15:35:19 -180.577416 0.037737 BFGS: 9820 15:35:19 -180.577364 0.038123 BFGS: 9821 15:35:19 -180.577375 0.037844 BFGS: 9822 15:35:19 -180.577404 0.037107 BFGS: 9823 15:35:19 -180.577415 0.037649 BFGS: 9824 15:35:19 -180.577377 0.037790 BFGS: 9825 15:35:19 -180.577416 0.037706 BFGS: 9826 15:35:19 -180.577416 0.037736 BFGS: 9827 15:35:20 -180.577364 0.038124 BFGS: 9828 15:35:20 -180.577375 0.037844 BFGS: 9829 15:35:20 -180.577404 0.037109 BFGS: 9830 15:35:20 -180.577415 0.037650 BFGS: 9831 15:35:20 -180.577377 0.037791 BFGS: 9832 15:35:20 -180.577416 0.037707 BFGS: 9833 15:35:20 -180.577416 0.037737 BFGS: 9834 15:35:20 -180.577364 0.038125 BFGS: 9835 15:35:20 -180.577375 0.037845 BFGS: 9836 15:35:20 -180.577404 0.037111 BFGS: 9837 15:35:20 -180.577415 0.037652 BFGS: 9838 15:35:20 -180.577377 0.037793 BFGS: 9839 15:35:20 -180.577416 0.037708 BFGS: 9840 15:35:20 -180.577416 0.037738 BFGS: 9841 15:35:20 -180.577363 0.038126 BFGS: 9842 15:35:20 -180.577375 0.037846 BFGS: 9843 15:35:20 -180.577404 0.037113 BFGS: 9844 15:35:20 -180.577415 0.037653 BFGS: 9845 15:35:20 -180.577377 0.037794 BFGS: 9846 15:35:20 -180.577416 0.037710 BFGS: 9847 15:35:20 -180.577416 0.037740 BFGS: 9848 15:35:20 -180.577363 0.038127 BFGS: 9849 15:35:20 -180.577375 0.037847 BFGS: 9850 15:35:20 -180.577404 0.037115 BFGS: 9851 15:35:20 -180.577415 0.037655 BFGS: 9852 15:35:20 -180.577377 0.037796 BFGS: 9853 15:35:20 -180.577416 0.037711 BFGS: 9854 15:35:20 -180.577416 0.037741 BFGS: 9855 15:35:20 -180.577363 0.038129 BFGS: 9856 15:35:20 -180.577375 0.037848 BFGS: 9857 15:35:20 -180.577404 0.037117 BFGS: 9858 15:35:20 -180.577415 0.037657 BFGS: 9859 15:35:20 -180.577377 0.037797 BFGS: 9860 15:35:20 -180.577416 0.037712 BFGS: 9861 15:35:20 -180.577416 0.037743 BFGS: 9862 15:35:20 -180.577363 0.038130 BFGS: 9863 15:35:20 -180.577375 0.037849 BFGS: 9864 15:35:20 -180.577404 0.037118 BFGS: 9865 15:35:20 -180.577415 0.037658 BFGS: 9866 15:35:20 -180.577377 0.037798 BFGS: 9867 15:35:20 -180.577416 0.037713 BFGS: 9868 15:35:21 -180.577416 0.037744 BFGS: 9869 15:35:21 -180.577363 0.038131 BFGS: 9870 15:35:21 -180.577375 0.037850 BFGS: 9871 15:35:21 -180.577404 0.037120 BFGS: 9872 15:35:21 -180.577415 0.037660 BFGS: 9873 15:35:21 -180.577377 0.037800 BFGS: 9874 15:35:21 -180.577416 0.037715 BFGS: 9875 15:35:21 -180.577416 0.037745 BFGS: 9876 15:35:21 -180.577363 0.038132 BFGS: 9877 15:35:21 -180.577375 0.037851 BFGS: 9878 15:35:21 -180.577404 0.037121 BFGS: 9879 15:35:21 -180.577415 0.037661 BFGS: 9880 15:35:21 -180.577377 0.037801 BFGS: 9881 15:35:21 -180.577416 0.037716 BFGS: 9882 15:35:21 -180.577416 0.037746 BFGS: 9883 15:35:21 -180.577363 0.038133 BFGS: 9884 15:35:21 -180.577375 0.037852 BFGS: 9885 15:35:21 -180.577404 0.037123 BFGS: 9886 15:35:21 -180.577415 0.037663 BFGS: 9887 15:35:21 -180.577377 0.037802 BFGS: 9888 15:35:21 -180.577416 0.037717 BFGS: 9889 15:35:21 -180.577417 0.037747 BFGS: 9890 15:35:21 -180.577363 0.038134 BFGS: 9891 15:35:21 -180.577375 0.037853 BFGS: 9892 15:35:21 -180.577404 0.037124 BFGS: 9893 15:35:21 -180.577415 0.037664 BFGS: 9894 15:35:21 -180.577377 0.037803 BFGS: 9895 15:35:21 -180.577416 0.037718 BFGS: 9896 15:35:21 -180.577417 0.037748 BFGS: 9897 15:35:21 -180.577363 0.038134 BFGS: 9898 15:35:21 -180.577375 0.037854 BFGS: 9899 15:35:21 -180.577404 0.037125 BFGS: 9900 15:35:21 -180.577415 0.037665 BFGS: 9901 15:35:21 -180.577377 0.037804 BFGS: 9902 15:35:21 -180.577416 0.037719 BFGS: 9903 15:35:21 -180.577417 0.037749 BFGS: 9904 15:35:21 -180.577363 0.038135 BFGS: 9905 15:35:21 -180.577375 0.037854 BFGS: 9906 15:35:21 -180.577404 0.037126 BFGS: 9907 15:35:21 -180.577415 0.037666 BFGS: 9908 15:35:22 -180.577377 0.037805 BFGS: 9909 15:35:22 -180.577416 0.037720 BFGS: 9910 15:35:22 -180.577417 0.037750 BFGS: 9911 15:35:22 -180.577363 0.038136 BFGS: 9912 15:35:22 -180.577375 0.037855 BFGS: 9913 15:35:22 -180.577404 0.037128 BFGS: 9914 15:35:22 -180.577415 0.037667 BFGS: 9915 15:35:22 -180.577377 0.037806 BFGS: 9916 15:35:22 -180.577416 0.037721 BFGS: 9917 15:35:22 -180.577417 0.037751 BFGS: 9918 15:35:22 -180.577363 0.038137 BFGS: 9919 15:35:22 -180.577375 0.037856 BFGS: 9920 15:35:22 -180.577404 0.037129 BFGS: 9921 15:35:22 -180.577415 0.037669 BFGS: 9922 15:35:22 -180.577377 0.037807 BFGS: 9923 15:35:22 -180.577416 0.037722 BFGS: 9924 15:35:22 -180.577417 0.037752 BFGS: 9925 15:35:22 -180.577363 0.038138 BFGS: 9926 15:35:22 -180.577375 0.037857 BFGS: 9927 15:35:22 -180.577404 0.037130 BFGS: 9928 15:35:22 -180.577415 0.037670 BFGS: 9929 15:35:22 -180.577377 0.037808 BFGS: 9930 15:35:22 -180.577416 0.037722 BFGS: 9931 15:35:22 -180.577417 0.037753 BFGS: 9932 15:35:22 -180.577363 0.038138 BFGS: 9933 15:35:22 -180.577375 0.037857 BFGS: 9934 15:35:22 -180.577404 0.037131 BFGS: 9935 15:35:22 -180.577415 0.037671 BFGS: 9936 15:35:22 -180.577377 0.037809 BFGS: 9937 15:35:22 -180.577416 0.037723 BFGS: 9938 15:35:22 -180.577417 0.037754 BFGS: 9939 15:35:22 -180.577363 0.038139 BFGS: 9940 15:35:22 -180.577375 0.037858 BFGS: 9941 15:35:22 -180.577404 0.037132 BFGS: 9942 15:35:22 -180.577415 0.037672 BFGS: 9943 15:35:22 -180.577377 0.037810 BFGS: 9944 15:35:22 -180.577416 0.037724 BFGS: 9945 15:35:22 -180.577417 0.037755 BFGS: 9946 15:35:22 -180.577363 0.038140 BFGS: 9947 15:35:22 -180.577375 0.037859 BFGS: 9948 15:35:22 -180.577404 0.037133 BFGS: 9949 15:35:23 -180.577415 0.037672 BFGS: 9950 15:35:23 -180.577377 0.037810 BFGS: 9951 15:35:23 -180.577416 0.037725 BFGS: 9952 15:35:23 -180.577417 0.037756 BFGS: 9953 15:35:23 -180.577363 0.038141 BFGS: 9954 15:35:23 -180.577375 0.037859 BFGS: 9955 15:35:23 -180.577404 0.037134 BFGS: 9956 15:35:23 -180.577415 0.037673 BFGS: 9957 15:35:23 -180.577377 0.037811 BFGS: 9958 15:35:23 -180.577416 0.037726 BFGS: 9959 15:35:23 -180.577417 0.037756 BFGS: 9960 15:35:23 -180.577363 0.038141 BFGS: 9961 15:35:23 -180.577375 0.037860 BFGS: 9962 15:35:23 -180.577404 0.037134 BFGS: 9963 15:35:23 -180.577415 0.037674 BFGS: 9964 15:35:23 -180.577377 0.037812 BFGS: 9965 15:35:23 -180.577416 0.037726 BFGS: 9966 15:35:23 -180.577417 0.037757 BFGS: 9967 15:35:23 -180.577363 0.038142 BFGS: 9968 15:35:23 -180.577375 0.037861 BFGS: 9969 15:35:23 -180.577404 0.037135 BFGS: 9970 15:35:23 -180.577415 0.037675 BFGS: 9971 15:35:23 -180.577376 0.037813 BFGS: 9972 15:35:23 -180.577416 0.037727 BFGS: 9973 15:35:23 -180.577417 0.037758 BFGS: 9974 15:35:23 -180.577363 0.038143 BFGS: 9975 15:35:23 -180.577375 0.037861 BFGS: 9976 15:35:23 -180.577404 0.037136 BFGS: 9977 15:35:23 -180.577415 0.037676 BFGS: 9978 15:35:23 -180.577376 0.037813 BFGS: 9979 15:35:23 -180.577416 0.037728 BFGS: 9980 15:35:23 -180.577417 0.037759 BFGS: 9981 15:35:23 -180.577363 0.038143 BFGS: 9982 15:35:23 -180.577375 0.037862 BFGS: 9983 15:35:23 -180.577404 0.037137 BFGS: 9984 15:35:23 -180.577415 0.037677 BFGS: 9985 15:35:23 -180.577376 0.037814 BFGS: 9986 15:35:23 -180.577416 0.037728 BFGS: 9987 15:35:23 -180.577417 0.037759 BFGS: 9988 15:35:23 -180.577363 0.038144 BFGS: 9989 15:35:24 -180.577375 0.037862 BFGS: 9990 15:35:24 -180.577404 0.037138 BFGS: 9991 15:35:24 -180.577415 0.037677 BFGS: 9992 15:35:24 -180.577376 0.037815 BFGS: 9993 15:35:24 -180.577416 0.037729 BFGS: 9994 15:35:24 -180.577417 0.037760 BFGS: 9995 15:35:24 -180.577363 0.038144 BFGS: 9996 15:35:24 -180.577375 0.037863 BFGS: 9997 15:35:24 -180.577404 0.037138 BFGS: 9998 15:35:24 -180.577415 0.037678 BFGS: 9999 15:35:24 -180.577376 0.037815 BFGS: 10000 15:35:24 -180.577416 0.037730 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.027765554031409602 eV/Angstrom Maximum stress component: 0.000870166536671647 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', '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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.71072013 0.2761176 0.02836923] [0.28927987 0.2761176 0.47163077] [0.21072013 0.7761176 0.02836923] [0.78927987 0.7761176 0.47163077] [0.28927987 0.7238824 0.97163077] [0.71072013 0.7238824 0.52836923] [0.78927987 0.2238824 0.97163077] [0.21072013 0.2238824 0.52836923] [0.65524436 0.15369183 0.8813592 ] [0.34475564 0.15369183 0.6186408 ] [0.15524436 0.65369183 0.8813592 ] [0.84475564 0.65369183 0.6186408 ] [0.34475564 0.84630817 0.1186408 ] [0.65524436 0.84630817 0.3813592 ] [0.84475564 0.34630817 0.1186408 ] [0.15524436 0.34630817 0.3813592 ] [0.6342336 0.94598515 0.9914152 ] [0.3657664 0.94598515 0.5085848 ] [0.1342336 0.44598515 0.9914152 ] [0.8657664 0.44598515 0.5085848 ] [0.3657664 0.05401485 0.0085848 ] [0.6342336 0.05401485 0.4914152 ] [0.8657664 0.55401485 0.0085848 ] [0.1342336 0.55401485 0.4914152 ] [0.68227388 0.75641526 0.91479309] [0.31772612 0.75641526 0.58520691] [0.18227388 0.25641526 0.91479309] [0.81772612 0.25641526 0.58520691] [0.31772612 0.24358474 0.08520691] [0.68227388 0.24358474 0.41479309] [0.81772612 0.74358474 0.08520691] [0.18227388 0.74358474 0.41479309] [0.76554233 0.83797488 0.88686389] [0.23445767 0.83797488 0.61313611] [0.26554233 0.33797488 0.88686389] [0.73445767 0.33797488 0.61313611] [0.23445767 0.16202512 0.11313611] [0.76554233 0.16202512 0.38686389] [0.73445767 0.66202512 0.11313611] [0.26554233 0.66202512 0.38686389] [0.53852044 0.19123593 0.70769269] [0.46147956 0.19123593 0.79230731] [0.03852044 0.69123593 0.70769269] [0.96147956 0.69123593 0.79230731] [0.46147956 0.80876407 0.29230731] [0.53852044 0.80876407 0.20769269] [0.96147956 0.30876407 0.29230731] [0.03852044 0.30876407 0.20769269] [0.53909377 0.33392521 0.51112911] [0.46090623 0.33392521 0.98887089] [0.03909377 0.83392521 0.51112911] [0.96090623 0.83392521 0.98887089] [0.46090623 0.66607479 0.48887089] [0.53909377 0.66607479 0.01112911] [0.96090623 0.16607479 0.48887089] [0.03909377 0.16607479 0.01112911] [0.53909089 0.19656375 0.30999906] [0.46090911 0.19656375 0.19000094] [0.03909089 0.69656375 0.30999906] [0.96090911 0.69656375 0.19000094] [0.46090911 0.80343625 0.69000094] [0.53909089 0.80343625 0.80999906] [0.96090911 0.30343625 0.69000094] [0.03909089 0.30343625 0.80999906]] cellpar = Cell([[25.847875701651194, -1.479744514420559e-17, -1.2237044288972108], [-5.2176481117127794e-18, 8.88407458624329, -1.0130440360856905e-17], [-0.27483261203350456, -1.0237192295394123e-17, 8.944942706296441]]) forces = [[-0.00429684 0.0108937 -0.01775236] [ 0.00429684 0.0108937 0.01775236] [-0.00429684 0.0108937 -0.01775236] [ 0.00429684 0.0108937 0.01775236] [ 0.00429684 -0.0108937 0.01775236] [-0.00429684 -0.0108937 -0.01775236] [ 0.00429684 -0.0108937 0.01775236] [-0.00429684 -0.0108937 -0.01775236] [ 0.00575502 -0.01203292 -0.01123348] [-0.00575502 -0.01203292 0.01123348] [ 0.00575502 -0.01203292 -0.01123348] [-0.00575502 -0.01203292 0.01123348] [-0.00575502 0.01203292 0.01123348] [ 0.00575502 0.01203292 -0.01123348] [-0.00575502 0.01203292 0.01123348] [ 0.00575502 0.01203292 -0.01123348] [-0.02652162 -0.0267056 0.01057983] [ 0.02652162 -0.0267056 -0.01057983] [-0.02652162 -0.0267056 0.01057983] [ 0.02652162 -0.0267056 -0.01057983] [ 0.02652162 0.0267056 -0.01057983] [-0.02652162 0.0267056 0.01057983] [ 0.02652162 0.0267056 -0.01057983] [-0.02652162 0.0267056 0.01057983] [ 0.01512292 0.00172712 -0.00108777] [-0.01512292 0.00172712 0.00108777] [ 0.01512292 0.00172712 -0.00108777] [-0.01512292 0.00172712 0.00108777] [-0.01512292 -0.00172712 0.00108777] [ 0.01512292 -0.00172712 -0.00108777] [-0.01512292 -0.00172712 0.00108777] [ 0.01512292 -0.00172712 -0.00108777] [ 0.01580575 -0.00157114 -0.02057007] [-0.01580575 -0.00157114 0.02057007] [ 0.01580575 -0.00157114 -0.02057007] [-0.01580575 -0.00157114 0.02057007] [-0.01580575 0.00157114 0.02057007] [ 0.01580575 0.00157114 -0.02057007] [-0.01580575 0.00157114 0.02057007] [ 0.01580575 0.00157114 -0.02057007] [-0.00109104 -0.00687363 0.01238323] [ 0.00109104 -0.00687363 -0.01238323] [-0.00109104 -0.00687363 0.01238323] [ 0.00109104 -0.00687363 -0.01238323] [ 0.00109104 0.00687363 -0.01238323] [-0.00109104 0.00687363 0.01238323] [ 0.00109104 0.00687363 -0.01238323] [-0.00109104 0.00687363 0.01238323] [ 0.02776555 -0.00501071 0.00882318] [-0.02776555 -0.00501071 -0.00882318] [ 0.02776555 -0.00501071 0.00882318] [-0.02776555 -0.00501071 -0.00882318] [-0.02776555 0.00501071 -0.00882318] [ 0.02776555 0.00501071 0.00882318] [-0.02776555 0.00501071 -0.00882318] [ 0.02776555 0.00501071 0.00882318] [ 0.01342207 -0.00386154 -0.00826094] [-0.01342207 -0.00386154 0.00826094] [ 0.01342207 -0.00386154 -0.00826094] [-0.01342207 -0.00386154 0.00826094] [-0.01342207 0.00386154 0.00826094] [ 0.01342207 0.00386154 -0.00826094] [-0.01342207 0.00386154 0.00826094] [ 0.01342207 0.00386154 -0.00826094]] stress = [-8.31620915e-07 6.85899294e-04 8.70166537e-04 -1.50343307e-22 -2.11948197e-04 -4.19866410e-23] energy per atom = -2.7342808697407697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0