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 19:45:20 -163.227213 2.772252 BFGS: 1 19:45:20 -168.692376 3.533110 BFGS: 2 19:45:20 -172.667325 3.519218 BFGS: 3 19:45:20 -168.551413 4.554934 BFGS: 4 19:45:20 -172.239414 4.496316 BFGS: 5 19:45:20 -170.858500 4.292753 BFGS: 6 19:45:20 -173.461820 3.098663 BFGS: 7 19:45:20 -172.306288 4.564260 BFGS: 8 19:45:20 -175.319114 2.510816 BFGS: 9 19:45:20 -172.418680 3.687095 BFGS: 10 19:45:20 -175.242295 3.346570 BFGS: 11 19:45:20 -171.917955 4.428209 BFGS: 12 19:45:20 -175.295849 3.719871 BFGS: 13 19:45:20 -174.297330 3.610533 BFGS: 14 19:45:20 -176.464656 2.583912 BFGS: 15 19:45:20 -176.029841 4.278651 BFGS: 16 19:45:21 -177.263356 0.580446 BFGS: 17 19:45:21 -177.432205 0.670065 BFGS: 18 19:45:21 -177.840291 1.342175 BFGS: 19 19:45:21 -178.116236 0.831155 BFGS: 20 19:45:21 -178.221111 1.297560 BFGS: 21 19:45:21 -178.346807 2.550982 BFGS: 22 19:45:21 -178.476869 0.979472 BFGS: 23 19:45:21 -178.628350 0.630056 BFGS: 24 19:45:22 -178.859299 1.100958 BFGS: 25 19:45:22 -178.934498 0.595430 BFGS: 26 19:45:22 -178.965863 0.288249 BFGS: 27 19:45:22 -178.996230 0.194854 BFGS: 28 19:45:22 -179.027367 0.550621 BFGS: 29 19:45:22 -179.061167 0.477569 BFGS: 30 19:45:22 -179.091828 0.371036 BFGS: 31 19:45:23 -179.115974 0.307190 BFGS: 32 19:45:23 -179.134651 0.408718 BFGS: 33 19:45:24 -179.176472 0.375359 BFGS: 34 19:45:24 -179.207161 0.182725 BFGS: 35 19:45:25 -179.217605 0.336244 BFGS: 36 19:45:26 -179.226482 0.211853 BFGS: 37 19:45:27 -179.240030 0.224580 BFGS: 38 19:45:27 -179.265723 0.403507 BFGS: 39 19:45:28 -179.283737 0.288065 BFGS: 40 19:45:28 -179.290303 0.283626 BFGS: 41 19:45:28 -179.294506 0.150310 BFGS: 42 19:45:29 -179.304120 0.223156 BFGS: 43 19:45:29 -179.312011 0.253683 BFGS: 44 19:45:29 -179.319635 0.249969 BFGS: 45 19:45:29 -179.324314 0.150655 BFGS: 46 19:45:30 -179.327479 0.121708 BFGS: 47 19:45:30 -179.330358 0.090790 BFGS: 48 19:45:31 -179.333831 0.139740 BFGS: 49 19:45:31 -179.337621 0.160059 BFGS: 50 19:45:31 -179.343250 0.271482 BFGS: 51 19:45:32 -179.348952 0.320235 BFGS: 52 19:45:32 -179.357881 0.259128 BFGS: 53 19:45:32 -179.365489 0.166481 BFGS: 54 19:45:33 -179.369651 0.104147 BFGS: 55 19:45:33 -179.373091 0.237884 BFGS: 56 19:45:34 -179.377898 0.212897 BFGS: 57 19:45:35 -179.389210 0.233598 BFGS: 58 19:45:35 -179.396981 0.342049 BFGS: 59 19:45:36 -179.406048 0.273512 BFGS: 60 19:45:36 -179.410970 0.252119 BFGS: 61 19:45:36 -179.414142 0.096663 BFGS: 62 19:45:36 -179.415865 0.138710 BFGS: 63 19:45:36 -179.419669 0.070860 BFGS: 64 19:45:37 -179.410345 0.164582 BFGS: 65 19:45:37 -179.423225 0.239008 BFGS: 66 19:45:37 -179.415340 0.300456 BFGS: 67 19:45:38 -179.432115 0.315167 BFGS: 68 19:45:38 -179.439349 0.251810 BFGS: 69 19:45:39 -179.446384 0.122674 BFGS: 70 19:45:40 -179.449665 0.186115 BFGS: 71 19:45:40 -179.453880 0.242462 BFGS: 72 19:45:40 -179.455983 0.227090 BFGS: 73 19:45:41 -179.449723 0.165652 BFGS: 74 19:45:41 -179.464688 0.127888 BFGS: 75 19:45:41 -179.467885 0.213436 BFGS: 76 19:45:42 -179.460284 0.234816 BFGS: 77 19:45:43 -179.463342 0.181689 BFGS: 78 19:45:44 -179.468562 0.183568 BFGS: 79 19:45:45 -179.473606 0.198144 BFGS: 80 19:45:46 -179.479665 0.200278 BFGS: 81 19:45:46 -179.485326 0.224412 BFGS: 82 19:45:47 -179.491757 0.224243 BFGS: 83 19:45:47 -179.498314 0.247288 BFGS: 84 19:45:47 -179.504876 0.207503 BFGS: 85 19:45:48 -179.510635 0.211779 BFGS: 86 19:45:48 -179.516456 0.180496 BFGS: 87 19:45:48 -179.524728 0.209091 BFGS: 88 19:45:49 -179.530166 0.141082 BFGS: 89 19:45:49 -179.534178 0.197624 BFGS: 90 19:45:50 -179.538742 0.122692 BFGS: 91 19:45:50 -179.542940 0.156470 BFGS: 92 19:45:50 -179.547282 0.222188 BFGS: 93 19:45:51 -179.552283 0.130783 BFGS: 94 19:45:52 -179.551173 0.142815 BFGS: 95 19:45:52 -179.554214 0.121390 BFGS: 96 19:45:53 -179.556831 0.121377 BFGS: 97 19:45:54 -179.559176 0.109384 BFGS: 98 19:45:54 -179.561958 0.126888 BFGS: 99 19:45:55 -179.564925 0.126026 BFGS: 100 19:45:55 -179.567432 0.133638 BFGS: 101 19:45:55 -179.570048 0.134474 BFGS: 102 19:45:55 -179.568892 0.146939 BFGS: 103 19:45:55 -179.569908 0.153484 BFGS: 104 19:45:55 -179.573208 0.156787 BFGS: 105 19:45:56 -179.576612 0.154020 BFGS: 106 19:45:56 -179.577375 0.156242 BFGS: 107 19:45:56 -179.580914 0.157259 BFGS: 108 19:45:57 -179.584170 0.143927 BFGS: 109 19:45:58 -179.587872 0.133979 BFGS: 110 19:45:58 -179.591686 0.123436 BFGS: 111 19:45:58 -179.595645 0.136118 BFGS: 112 19:45:59 -179.599684 0.147546 BFGS: 113 19:45:59 -179.603822 0.158522 BFGS: 114 19:46:00 -179.608009 0.163553 BFGS: 115 19:46:00 -179.611535 0.173966 BFGS: 116 19:46:00 -179.615863 0.161976 BFGS: 117 19:46:01 -179.620111 0.178105 BFGS: 118 19:46:01 -179.624246 0.188742 BFGS: 119 19:46:01 -179.628834 0.206235 BFGS: 120 19:46:01 -179.633425 0.220540 BFGS: 121 19:46:02 -179.637767 0.237318 BFGS: 122 19:46:02 -179.642310 0.253232 BFGS: 123 19:46:03 -179.646557 0.267881 BFGS: 124 19:46:03 -179.652010 0.283675 BFGS: 125 19:46:03 -179.655687 0.291842 BFGS: 126 19:46:03 -179.660845 0.309083 BFGS: 127 19:46:04 -179.665708 0.321299 BFGS: 128 19:46:04 -179.669940 0.332621 BFGS: 129 19:46:04 -179.674810 0.347429 BFGS: 130 19:46:05 -179.679133 0.356380 BFGS: 131 19:46:05 -179.683883 0.369787 BFGS: 132 19:46:05 -179.688439 0.377603 BFGS: 133 19:46:06 -179.693091 0.388702 BFGS: 134 19:46:07 -179.698219 0.390445 BFGS: 135 19:46:07 -179.703047 0.401007 BFGS: 136 19:46:07 -179.708208 0.408295 BFGS: 137 19:46:08 -179.713315 0.418906 BFGS: 138 19:46:08 -179.718758 0.423801 BFGS: 139 19:46:08 -179.723703 0.428678 BFGS: 140 19:46:08 -179.729617 0.434411 BFGS: 141 19:46:09 -179.734879 0.431053 BFGS: 142 19:46:09 -179.740204 0.435844 BFGS: 143 19:46:09 -179.740328 0.440549 BFGS: 144 19:46:09 -179.746360 0.439861 BFGS: 145 19:46:10 -179.751596 0.441799 BFGS: 146 19:46:11 -179.757246 0.441448 BFGS: 147 19:46:11 -179.762838 0.440059 BFGS: 148 19:46:13 -179.768593 0.440796 BFGS: 149 19:46:14 -179.774362 0.437691 BFGS: 150 19:46:14 -179.780306 0.438140 BFGS: 151 19:46:15 -179.786267 0.434575 BFGS: 152 19:46:16 -179.792407 0.434139 BFGS: 153 19:46:16 -179.798561 0.430217 BFGS: 154 19:46:17 -179.804891 0.428853 BFGS: 155 19:46:17 -179.811288 0.424528 BFGS: 156 19:46:18 -179.817723 0.419660 BFGS: 157 19:46:19 -179.824161 0.414541 BFGS: 158 19:46:19 -179.830751 0.411668 BFGS: 159 19:46:20 -179.837298 0.406719 BFGS: 160 19:46:20 -179.844164 0.406658 BFGS: 161 19:46:20 -179.856931 0.392457 BFGS: 162 19:46:21 -179.863047 0.392593 BFGS: 163 19:46:22 -179.870375 0.387123 BFGS: 164 19:46:22 -179.876979 0.386190 BFGS: 165 19:46:23 -179.884930 0.376322 BFGS: 166 19:46:23 -179.891791 0.370684 BFGS: 167 19:46:23 -179.898942 0.361937 BFGS: 168 19:46:24 -179.905892 0.357172 BFGS: 169 19:46:24 -179.912878 0.347522 BFGS: 170 19:46:24 -179.919784 0.343294 BFGS: 171 19:46:25 -179.926754 0.332665 BFGS: 172 19:46:25 -179.934191 0.331280 BFGS: 173 19:46:26 -179.941115 0.316025 BFGS: 174 19:46:26 -179.947556 0.321140 BFGS: 175 19:46:27 -179.954342 0.288043 BFGS: 176 19:46:27 -179.960856 0.300344 BFGS: 177 19:46:28 -179.966183 0.283285 BFGS: 178 19:46:28 -179.973104 0.281882 BFGS: 179 19:46:29 -179.978567 0.275769 BFGS: 180 19:46:29 -179.983907 0.266873 BFGS: 181 19:46:29 -179.990122 0.262391 BFGS: 182 19:46:30 -179.996196 0.251519 BFGS: 183 19:46:30 -180.002087 0.242222 BFGS: 184 19:46:31 -180.007884 0.231478 BFGS: 185 19:46:31 -180.013466 0.221374 BFGS: 186 19:46:32 -180.018988 0.209205 BFGS: 187 19:46:32 -180.024094 0.199593 BFGS: 188 19:46:32 -180.029080 0.179104 BFGS: 189 19:46:33 -180.033609 0.174654 BFGS: 190 19:46:33 -180.038281 0.150793 BFGS: 191 19:46:33 -180.042984 0.129538 BFGS: 192 19:46:33 -180.045184 0.131168 BFGS: 193 19:46:34 -180.049215 0.170948 BFGS: 194 19:46:34 -180.051631 0.119405 BFGS: 195 19:46:35 -180.056662 0.123608 BFGS: 196 19:46:35 -180.059353 0.096806 BFGS: 197 19:46:35 -180.061368 0.115259 BFGS: 198 19:46:36 -180.066079 0.143969 BFGS: 199 19:46:36 -180.072245 0.182919 BFGS: 200 19:46:37 -180.077882 0.257250 BFGS: 201 19:46:37 -180.081943 0.187426 BFGS: 202 19:46:37 -180.083691 0.188370 BFGS: 203 19:46:38 -180.086847 0.168935 BFGS: 204 19:46:38 -180.089713 0.157656 BFGS: 205 19:46:38 -180.092554 0.109901 BFGS: 206 19:46:39 -180.097241 0.085712 BFGS: 207 19:46:39 -180.100859 0.092059 BFGS: 208 19:46:39 -180.103731 0.107150 BFGS: 209 19:46:39 -180.105220 0.119863 BFGS: 210 19:46:40 -180.106862 0.114248 BFGS: 211 19:46:40 -180.109526 0.117847 BFGS: 212 19:46:40 -180.110204 0.109527 BFGS: 213 19:46:40 -180.111957 0.082813 BFGS: 214 19:46:41 -180.116150 0.101106 BFGS: 215 19:46:41 -180.118130 0.055247 BFGS: 216 19:46:41 -180.120360 0.076341 BFGS: 217 19:46:42 -180.122358 0.073595 BFGS: 218 19:46:42 -180.124845 0.092638 BFGS: 219 19:46:43 -180.126769 0.087736 BFGS: 220 19:46:44 -180.128406 0.064932 BFGS: 221 19:46:45 -180.132828 0.039034 BFGS: 222 19:46:45 -180.133645 0.072493 BFGS: 223 19:46:46 -180.133168 0.173350 BFGS: 224 19:46:46 -180.136019 0.166346 BFGS: 225 19:46:47 -180.139989 0.113831 BFGS: 226 19:46:47 -180.143368 0.114000 BFGS: 227 19:46:48 -180.141226 0.116630 BFGS: 228 19:46:49 -180.152029 0.112202 BFGS: 229 19:46:50 -180.151482 0.116493 BFGS: 230 19:46:50 -180.153067 0.048021 BFGS: 231 19:46:50 -180.134197 0.060048 BFGS: 232 19:46:51 -180.154774 0.071730 BFGS: 233 19:46:51 -180.155679 0.042416 BFGS: 234 19:46:51 -180.148254 0.041564 BFGS: 235 19:46:52 -180.152132 0.035265 BFGS: 236 19:46:52 -180.142904 0.030319 BFGS: 237 19:46:52 -180.160882 0.057632 BFGS: 238 19:46:52 -180.161851 0.058231 BFGS: 239 19:46:52 -180.143611 0.040549 BFGS: 240 19:46:52 -180.163113 0.045252 BFGS: 241 19:46:52 -180.160532 0.080683 BFGS: 242 19:46:52 -180.164116 0.125136 BFGS: 243 19:46:53 -180.164491 0.069469 BFGS: 244 19:46:53 -180.142304 0.046781 BFGS: 245 19:46:54 -180.155571 0.054722 BFGS: 246 19:46:54 -180.156135 0.105229 BFGS: 247 19:46:55 -180.166864 0.107024 BFGS: 248 19:46:55 -180.168411 0.147389 BFGS: 249 19:46:56 -180.170127 0.186309 BFGS: 250 19:46:56 -180.172402 0.216730 BFGS: 251 19:46:56 -180.174818 0.228345 BFGS: 252 19:46:57 -180.178239 0.255164 BFGS: 253 19:46:57 -180.182408 0.204922 BFGS: 254 19:46:57 -180.187497 0.200011 BFGS: 255 19:46:58 -180.192121 0.249413 BFGS: 256 19:46:58 -180.199210 0.176971 BFGS: 257 19:46:59 -180.204865 0.268738 BFGS: 258 19:46:59 -180.205572 0.183439 BFGS: 259 19:47:00 -180.211397 0.253078 BFGS: 260 19:47:00 -180.218072 0.221004 BFGS: 261 19:47:01 -180.223168 0.294014 BFGS: 262 19:47:01 -180.229590 0.193495 BFGS: 263 19:47:01 -180.233076 0.387480 BFGS: 264 19:47:01 -180.236734 0.223880 BFGS: 265 19:47:02 -180.240038 0.156816 BFGS: 266 19:47:02 -180.244994 0.284458 BFGS: 267 19:47:02 -180.248044 0.157000 BFGS: 268 19:47:03 -180.250519 0.140836 BFGS: 269 19:47:03 -180.252655 0.256926 BFGS: 270 19:47:04 -180.254744 0.194262 BFGS: 271 19:47:04 -180.255966 0.146958 BFGS: 272 19:47:04 -180.257554 0.133090 BFGS: 273 19:47:05 -180.259058 0.116959 BFGS: 274 19:47:05 -180.260761 0.128035 BFGS: 275 19:47:06 -180.262726 0.102857 BFGS: 276 19:47:06 -180.264877 0.099637 BFGS: 277 19:47:06 -180.266685 0.157726 BFGS: 278 19:47:07 -180.268158 0.082314 BFGS: 279 19:47:07 -180.269243 0.120648 BFGS: 280 19:47:08 -180.269045 0.451113 BFGS: 281 19:47:08 -180.272497 0.119232 BFGS: 282 19:47:09 -180.275541 0.079113 BFGS: 283 19:47:09 -180.279574 0.108244 BFGS: 284 19:47:09 -180.284587 0.159945 BFGS: 285 19:47:10 -180.289631 0.166653 BFGS: 286 19:47:10 -180.293554 0.136952 BFGS: 287 19:47:11 -180.299222 0.134965 BFGS: 288 19:47:11 -180.304384 0.106452 BFGS: 289 19:47:12 -180.309567 0.112501 BFGS: 290 19:47:12 -180.316709 0.097355 BFGS: 291 19:47:13 -180.321452 0.164864 BFGS: 292 19:47:13 -180.327095 0.145242 BFGS: 293 19:47:13 -180.333061 0.126265 BFGS: 294 19:47:14 -180.337877 0.170053 BFGS: 295 19:47:14 -180.342968 0.200269 BFGS: 296 19:47:16 -180.349112 0.209617 BFGS: 297 19:47:17 -180.354437 0.255743 BFGS: 298 19:47:17 -180.359717 0.214838 BFGS: 299 19:47:18 -180.362330 0.264127 BFGS: 300 19:47:19 -180.365392 0.144918 BFGS: 301 19:47:19 -180.368471 0.089671 BFGS: 302 19:47:20 -180.369556 0.170506 BFGS: 303 19:47:21 -180.373251 0.140458 BFGS: 304 19:47:21 -180.375967 0.155830 BFGS: 305 19:47:22 -180.378627 0.094730 BFGS: 306 19:47:22 -180.380422 0.107200 BFGS: 307 19:47:23 -180.381964 0.085831 BFGS: 308 19:47:24 -180.383069 0.077291 BFGS: 309 19:47:24 -180.383969 0.082839 BFGS: 310 19:47:25 -180.384745 0.068017 BFGS: 311 19:47:26 -180.385288 0.070288 BFGS: 312 19:47:26 -180.385794 0.065674 BFGS: 313 19:47:27 -180.386276 0.066342 BFGS: 314 19:47:27 -180.386728 0.066289 BFGS: 315 19:47:28 -180.387153 0.068856 BFGS: 316 19:47:28 -180.387573 0.070483 BFGS: 317 19:47:29 -180.387965 0.072486 BFGS: 318 19:47:29 -180.388812 0.072833 BFGS: 319 19:47:30 -180.389244 0.072557 BFGS: 320 19:47:31 -180.390150 0.075106 BFGS: 321 19:47:32 -180.390816 0.074826 BFGS: 322 19:47:32 -180.391259 0.074722 BFGS: 323 19:47:33 -180.392125 0.094986 BFGS: 324 19:47:33 -180.393594 0.076726 BFGS: 325 19:47:34 -180.395259 0.071463 BFGS: 326 19:47:34 -180.396366 0.081798 BFGS: 327 19:47:35 -180.398798 0.086273 BFGS: 328 19:47:36 -180.400015 0.093108 BFGS: 329 19:47:36 -180.400912 0.095475 BFGS: 330 19:47:37 -180.401134 0.095291 BFGS: 331 19:47:38 -180.402094 0.099220 BFGS: 332 19:47:38 -180.402447 0.090852 BFGS: 333 19:47:38 -180.403108 0.097406 BFGS: 334 19:47:38 -180.403403 0.097255 BFGS: 335 19:47:39 -180.404350 0.096271 BFGS: 336 19:47:39 -180.405373 0.100489 BFGS: 337 19:47:40 -180.406735 0.118242 BFGS: 338 19:47:40 -180.408048 0.138495 BFGS: 339 19:47:40 -180.409389 0.146645 BFGS: 340 19:47:41 -180.411041 0.148875 BFGS: 341 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9873 20:44:13 -180.603184 0.051722 BFGS: 9874 20:44:14 -180.603478 0.052368 BFGS: 9875 20:44:14 -180.603224 0.051587 BFGS: 9876 20:44:14 -180.603300 0.052319 BFGS: 9877 20:44:15 -180.603184 0.051756 BFGS: 9878 20:44:15 -180.603480 0.052406 BFGS: 9879 20:44:15 -180.603225 0.051616 BFGS: 9880 20:44:16 -180.603300 0.052332 BFGS: 9881 20:44:16 -180.603183 0.051772 BFGS: 9882 20:44:17 -180.603481 0.052423 BFGS: 9883 20:44:17 -180.603225 0.051630 BFGS: 9884 20:44:17 -180.603299 0.052336 BFGS: 9885 20:44:18 -180.603183 0.051778 BFGS: 9886 20:44:18 -180.603482 0.052432 BFGS: 9887 20:44:18 -180.603225 0.051635 BFGS: 9888 20:44:18 -180.603299 0.052335 BFGS: 9889 20:44:19 -180.603183 0.051779 BFGS: 9890 20:44:19 -180.603482 0.052438 BFGS: 9891 20:44:20 -180.603226 0.051637 BFGS: 9892 20:44:20 -180.603299 0.052332 BFGS: 9893 20:44:21 -180.603183 0.051778 BFGS: 9894 20:44:21 -180.603482 0.052443 BFGS: 9895 20:44:22 -180.603226 0.051637 BFGS: 9896 20:44:22 -180.603299 0.052327 BFGS: 9897 20:44:22 -180.603182 0.051775 BFGS: 9898 20:44:22 -180.603483 0.052448 BFGS: 9899 20:44:23 -180.603226 0.051636 BFGS: 9900 20:44:23 -180.603299 0.052322 BFGS: 9901 20:44:23 -180.603182 0.051772 BFGS: 9902 20:44:23 -180.603483 0.052452 BFGS: 9903 20:44:23 -180.603226 0.051635 BFGS: 9904 20:44:24 -180.603299 0.052317 BFGS: 9905 20:44:24 -180.603182 0.051769 BFGS: 9906 20:44:24 -180.603483 0.052457 BFGS: 9907 20:44:25 -180.603226 0.051635 BFGS: 9908 20:44:25 -180.603298 0.052312 BFGS: 9909 20:44:25 -180.603182 0.051767 BFGS: 9910 20:44:26 -180.603483 0.052463 BFGS: 9911 20:44:26 -180.603226 0.051634 BFGS: 9912 20:44:27 -180.603298 0.052307 BFGS: 9913 20:44:27 -180.603182 0.051765 BFGS: 9914 20:44:27 -180.603484 0.052468 BFGS: 9915 20:44:28 -180.603226 0.051634 BFGS: 9916 20:44:28 -180.603298 0.052303 BFGS: 9917 20:44:28 -180.603182 0.051763 BFGS: 9918 20:44:28 -180.603484 0.052472 BFGS: 9919 20:44:29 -180.603226 0.051634 BFGS: 9920 20:44:29 -180.603299 0.052300 BFGS: 9921 20:44:29 -180.603182 0.051761 BFGS: 9922 20:44:29 -180.603484 0.052477 BFGS: 9923 20:44:29 -180.603226 0.051634 BFGS: 9924 20:44:29 -180.603299 0.052297 BFGS: 9925 20:44:29 -180.603182 0.051760 BFGS: 9926 20:44:29 -180.603484 0.052481 BFGS: 9927 20:44:29 -180.603226 0.051634 BFGS: 9928 20:44:29 -180.603299 0.052295 BFGS: 9929 20:44:29 -180.603182 0.051759 BFGS: 9930 20:44:29 -180.603484 0.052485 BFGS: 9931 20:44:29 -180.603226 0.051634 BFGS: 9932 20:44:29 -180.603299 0.052293 BFGS: 9933 20:44:29 -180.603182 0.051758 BFGS: 9934 20:44:29 -180.603484 0.052488 BFGS: 9935 20:44:29 -180.603226 0.051634 BFGS: 9936 20:44:29 -180.603299 0.052291 BFGS: 9937 20:44:30 -180.603182 0.051758 BFGS: 9938 20:44:30 -180.603485 0.052491 BFGS: 9939 20:44:30 -180.603226 0.051634 BFGS: 9940 20:44:30 -180.603299 0.052290 BFGS: 9941 20:44:30 -180.603182 0.051757 BFGS: 9942 20:44:30 -180.603485 0.052493 BFGS: 9943 20:44:30 -180.603226 0.051635 BFGS: 9944 20:44:30 -180.603299 0.052289 BFGS: 9945 20:44:30 -180.603182 0.051757 BFGS: 9946 20:44:30 -180.603485 0.052496 BFGS: 9947 20:44:30 -180.603226 0.051635 BFGS: 9948 20:44:30 -180.603299 0.052288 BFGS: 9949 20:44:30 -180.603182 0.051757 BFGS: 9950 20:44:30 -180.603485 0.052497 BFGS: 9951 20:44:30 -180.603226 0.051635 BFGS: 9952 20:44:30 -180.603299 0.052288 BFGS: 9953 20:44:30 -180.603182 0.051756 BFGS: 9954 20:44:30 -180.603485 0.052499 BFGS: 9955 20:44:31 -180.603184 0.051658 BFGS: 9956 20:44:31 -180.603225 0.051575 BFGS: 9957 20:44:31 -180.603226 0.051615 BFGS: 9958 20:44:31 -180.602481 0.053127 BFGS: 9959 20:44:31 -180.603295 0.052360 BFGS: 9960 20:44:31 -180.603476 0.052445 BFGS: 9961 20:44:31 -180.603183 0.051739 BFGS: 9962 20:44:31 -180.603225 0.051609 BFGS: 9963 20:44:31 -180.603184 0.051686 BFGS: 9964 20:44:31 -180.603226 0.051637 BFGS: 9965 20:44:31 -180.603184 0.051672 BFGS: 9966 20:44:31 -180.603226 0.051641 BFGS: 9967 20:44:32 -180.603226 0.051643 BFGS: 9968 20:44:32 -180.602481 0.052671 BFGS: 9969 20:44:32 -180.603295 0.052289 BFGS: 9970 20:44:32 -180.603479 0.052599 BFGS: 9971 20:44:32 -180.603183 0.051744 BFGS: 9972 20:44:32 -180.603226 0.051644 BFGS: 9973 20:44:33 -180.603184 0.051701 BFGS: 9974 20:44:33 -180.603184 0.051680 BFGS: 9975 20:44:33 -180.603200 0.052152 BFGS: 9976 20:44:33 -180.603222 0.051579 BFGS: 9977 20:44:33 -180.603181 0.051766 BFGS: 9978 20:44:33 -180.603184 0.051685 BFGS: 9979 20:44:33 -180.603199 0.052221 BFGS: 9980 20:44:33 -180.603222 0.051590 BFGS: 9981 20:44:33 -180.603301 0.052195 BFGS: 9982 20:44:33 -180.603184 0.051706 BFGS: 9983 20:44:33 -180.603478 0.052591 BFGS: 9984 20:44:33 -180.603224 0.051626 BFGS: 9985 20:44:33 -180.603300 0.052216 BFGS: 9986 20:44:33 -180.603184 0.051728 BFGS: 9987 20:44:33 -180.603480 0.052604 BFGS: 9988 20:44:34 -180.603225 0.051643 BFGS: 9989 20:44:34 -180.603300 0.052231 BFGS: 9990 20:44:34 -180.603183 0.051740 BFGS: 9991 20:44:34 -180.603482 0.052605 BFGS: 9992 20:44:34 -180.603225 0.051651 BFGS: 9993 20:44:34 -180.603300 0.052241 BFGS: 9994 20:44:34 -180.603183 0.051747 BFGS: 9995 20:44:34 -180.603483 0.052601 BFGS: 9996 20:44:34 -180.603226 0.051654 BFGS: 9997 20:44:34 -180.603299 0.052248 BFGS: 9998 20:44:34 -180.603183 0.051750 BFGS: 9999 20:44:34 -180.603484 0.052594 BFGS: 10000 20:44:34 -180.603226 0.051654 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.022328708702269884 eV/Angstrom Maximum stress component: 0.0016424887696600637 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 = [[0.71050736 0.27431659 0.02447242] [0.28949264 0.27431659 0.47552758] [0.21050736 0.77431659 0.02447242] [0.78949264 0.77431659 0.47552758] [0.28949264 0.72568341 0.97552758] [0.71050736 0.72568341 0.52447242] [0.78949264 0.22568341 0.97552758] [0.21050736 0.22568341 0.52447242] [0.6573765 0.15025355 0.87165387] [0.3426235 0.15025355 0.62834613] [0.1573765 0.65025355 0.87165387] [0.8426235 0.65025355 0.62834613] [0.3426235 0.84974645 0.12834613] [0.6573765 0.84974645 0.37165387] [0.8426235 0.34974645 0.12834613] [0.1573765 0.34974645 0.37165387] [0.63417892 0.94055752 0.97823832] [0.36582108 0.94055752 0.52176168] [0.13417892 0.44055752 0.97823832] [0.86582108 0.44055752 0.52176168] [0.36582108 0.05944248 0.02176168] [0.63417892 0.05944248 0.47823832] [0.86582108 0.55944248 0.02176168] [0.13417892 0.55944248 0.47823832] [0.68367253 0.74943733 0.91040779] [0.31632747 0.74943733 0.58959221] [0.18367253 0.24943733 0.91040779] [0.81632747 0.24943733 0.58959221] [0.31632747 0.25056267 0.08959221] [0.68367253 0.25056267 0.41040779] [0.81632747 0.75056267 0.08959221] [0.18367253 0.75056267 0.41040779] [0.76547492 0.83709701 0.8850801 ] [0.23452508 0.83709701 0.6149199 ] [0.26547492 0.33709701 0.8850801 ] [0.73452508 0.33709701 0.6149199 ] [0.23452508 0.16290299 0.1149199 ] [0.76547492 0.16290299 0.3850801 ] [0.73452508 0.66290299 0.1149199 ] [0.26547492 0.66290299 0.3850801 ] [0.5380414 0.18327822 0.70865678] [0.4619586 0.18327822 0.79134322] [0.0380414 0.68327822 0.70865678] [0.9619586 0.68327822 0.79134322] [0.4619586 0.81672178 0.29134322] [0.5380414 0.81672178 0.20865678] [0.9619586 0.31672178 0.29134322] [0.0380414 0.31672178 0.20865678] [0.53955554 0.33463966 0.51785506] [0.46044446 0.33463966 0.98214494] [0.03955554 0.83463966 0.51785506] [0.96044446 0.83463966 0.98214494] [0.46044446 0.66536034 0.48214494] [0.53955554 0.66536034 0.01785506] [0.96044446 0.16536034 0.48214494] [0.03955554 0.16536034 0.01785506] [0.53915354 0.20575265 0.3106508 ] [0.46084646 0.20575265 0.1893492 ] [0.03915354 0.70575265 0.3106508 ] [0.96084646 0.70575265 0.1893492 ] [0.46084646 0.79424735 0.6893492 ] [0.53915354 0.79424735 0.8106508 ] [0.96084646 0.29424735 0.6893492 ] [0.03915354 0.29424735 0.8106508 ]] cellpar = Cell([[26.09817713575484, 1.3875838315302371e-17, -1.0341812020560421], [9.749371056233645e-18, 8.793225474229832, -1.4008853674620093e-17], [-0.4444993856715404, -1.502197096737806e-17, 8.9500440619922]]) forces = [[ 1.23230443e-02 -1.09474990e-02 -2.23287087e-02] [-1.23230443e-02 -1.09474990e-02 2.23287087e-02] [ 1.23230443e-02 -1.09474990e-02 -2.23287087e-02] [-1.23230443e-02 -1.09474990e-02 2.23287087e-02] [-1.23230443e-02 1.09474990e-02 2.23287087e-02] [ 1.23230443e-02 1.09474990e-02 -2.23287087e-02] [-1.23230443e-02 1.09474990e-02 2.23287087e-02] [ 1.23230443e-02 1.09474990e-02 -2.23287087e-02] [-1.72246541e-02 -9.99100052e-04 -1.60664571e-02] [ 1.72246541e-02 -9.99100052e-04 1.60664571e-02] [-1.72246541e-02 -9.99100052e-04 -1.60664571e-02] [ 1.72246541e-02 -9.99100052e-04 1.60664571e-02] [ 1.72246541e-02 9.99100052e-04 1.60664571e-02] [-1.72246541e-02 9.99100052e-04 -1.60664571e-02] [ 1.72246541e-02 9.99100052e-04 1.60664571e-02] [-1.72246541e-02 9.99100052e-04 -1.60664571e-02] [ 1.78206242e-03 1.54216118e-03 -4.77984602e-03] [-1.78206242e-03 1.54216118e-03 4.77984602e-03] [ 1.78206242e-03 1.54216118e-03 -4.77984602e-03] [-1.78206242e-03 1.54216118e-03 4.77984602e-03] [-1.78206242e-03 -1.54216118e-03 4.77984602e-03] [ 1.78206242e-03 -1.54216118e-03 -4.77984602e-03] [-1.78206242e-03 -1.54216118e-03 4.77984602e-03] [ 1.78206242e-03 -1.54216118e-03 -4.77984602e-03] [-8.14953086e-03 7.48959704e-04 3.99860557e-03] [ 8.14953086e-03 7.48959704e-04 -3.99860557e-03] [-8.14953086e-03 7.48959704e-04 3.99860557e-03] [ 8.14953086e-03 7.48959704e-04 -3.99860557e-03] [ 8.14953086e-03 -7.48959704e-04 -3.99860557e-03] [-8.14953086e-03 -7.48959704e-04 3.99860557e-03] [ 8.14953086e-03 -7.48959704e-04 -3.99860557e-03] [-8.14953086e-03 -7.48959704e-04 3.99860557e-03] [-3.12154085e-03 1.59748738e-03 -3.61354525e-03] [ 3.12154085e-03 1.59748738e-03 3.61354525e-03] [-3.12154085e-03 1.59748738e-03 -3.61354525e-03] [ 3.12154085e-03 1.59748738e-03 3.61354525e-03] [ 3.12154085e-03 -1.59748738e-03 3.61354525e-03] [-3.12154085e-03 -1.59748738e-03 -3.61354525e-03] [ 3.12154085e-03 -1.59748738e-03 3.61354525e-03] [-3.12154085e-03 -1.59748738e-03 -3.61354525e-03] [ 7.78743933e-03 -1.34363719e-03 -8.06067532e-03] [-7.78743933e-03 -1.34363719e-03 8.06067532e-03] [ 7.78743933e-03 -1.34363719e-03 -8.06067532e-03] [-7.78743933e-03 -1.34363719e-03 8.06067532e-03] [-7.78743933e-03 1.34363719e-03 8.06067532e-03] [ 7.78743933e-03 1.34363719e-03 -8.06067532e-03] [-7.78743933e-03 1.34363719e-03 8.06067532e-03] [ 7.78743933e-03 1.34363719e-03 -8.06067532e-03] [ 7.53960299e-05 4.82024940e-03 1.10469228e-02] [-7.53960299e-05 4.82024940e-03 -1.10469228e-02] [ 7.53960299e-05 4.82024940e-03 1.10469228e-02] [-7.53960299e-05 4.82024940e-03 -1.10469228e-02] [-7.53960299e-05 -4.82024940e-03 -1.10469228e-02] [ 7.53960299e-05 -4.82024940e-03 1.10469228e-02] [-7.53960299e-05 -4.82024940e-03 -1.10469228e-02] [ 7.53960299e-05 -4.82024940e-03 1.10469228e-02] [ 1.28970466e-03 -1.04860517e-02 -4.80981686e-03] [-1.28970466e-03 -1.04860517e-02 4.80981686e-03] [ 1.28970466e-03 -1.04860517e-02 -4.80981686e-03] [-1.28970466e-03 -1.04860517e-02 4.80981686e-03] [-1.28970466e-03 1.04860517e-02 4.80981686e-03] [ 1.28970466e-03 1.04860517e-02 -4.80981686e-03] [-1.28970466e-03 1.04860517e-02 4.80981686e-03] [ 1.28970466e-03 1.04860517e-02 -4.80981686e-03]] stress = [ 3.07833596e-04 7.27931346e-04 1.64248877e-03 4.92652912e-22 -3.72408792e-04 -2.67173525e-22] energy per atom = -2.734684144095685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0