element(s): ['S'] AFLOW prototype label: A_mC40_15_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5813', '0.81034952', '0.69396155', '74.5683', '0.070951922', '0.45298695', '0.26812171', '0.57659718', '0.81159421', '0.41308517', '0.69434039', '0.70031103', '0.30410549', '0.15638769', '0.088553191', '0.15134003', '0.070210712', '0.94753469', '0.27059334'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.42904808 0.95298695 0.73187829] [0.42340282 0.81159421 0.58691483] [0.30565961 0.70031103 0.69589451] [0.84361231 0.08855319 0.84865997] [0.92978929 0.94753469 0.72940666]] spacegroup = 15 cell = [[13.5813, 0, 0], [0, 11.0056, 0], [2.5078667520688, 0, 9.0851166400805]] ========================================= Step Time Energy fmax BFGS: 0 06:17:12 -103.179990 2.782692 BFGS: 1 06:17:12 -106.676015 2.937218 BFGS: 2 06:17:12 -111.784119 3.597495 BFGS: 3 06:17:12 -107.520150 4.568343 BFGS: 4 06:17:12 -111.537701 3.617609 BFGS: 5 06:17:13 -110.059694 3.670273 BFGS: 6 06:17:13 -111.940078 3.101969 BFGS: 7 06:17:13 -109.341174 4.434733 BFGS: 8 06:17:13 -112.390505 4.203741 BFGS: 9 06:17:13 -111.425167 2.802794 BFGS: 10 06:17:13 -112.378746 2.822023 BFGS: 11 06:17:14 -110.281444 4.502308 BFGS: 12 06:17:14 -112.931277 2.826159 BFGS: 13 06:17:14 -111.309757 3.183924 BFGS: 14 06:17:14 -112.730129 2.490999 BFGS: 15 06:17:14 -110.900464 4.391220 BFGS: 16 06:17:14 -113.136162 3.427630 BFGS: 17 06:17:15 -112.607183 2.796509 BFGS: 18 06:17:15 -113.307648 1.973300 BFGS: 19 06:17:15 -112.872003 3.907715 BFGS: 20 06:17:15 -113.531663 0.836349 BFGS: 21 06:17:15 -113.573817 0.679947 BFGS: 22 06:17:15 -113.630308 0.436698 BFGS: 23 06:17:16 -113.749967 0.932841 BFGS: 24 06:17:16 -113.779848 0.478617 BFGS: 25 06:17:16 -113.796965 0.235173 BFGS: 26 06:17:16 -113.800460 0.219736 BFGS: 27 06:17:16 -113.804735 0.148564 BFGS: 28 06:17:16 -113.809841 0.195069 BFGS: 29 06:17:17 -113.817368 0.370900 BFGS: 30 06:17:17 -113.829107 0.594478 BFGS: 31 06:17:17 -113.844598 0.654813 BFGS: 32 06:17:17 -113.857205 0.456830 BFGS: 33 06:17:17 -113.866196 0.137945 BFGS: 34 06:17:17 -113.870085 0.160812 BFGS: 35 06:17:18 -113.875113 0.284240 BFGS: 36 06:17:18 -113.883502 0.372926 BFGS: 37 06:17:18 -113.891560 0.305953 BFGS: 38 06:17:18 -113.898501 0.115018 BFGS: 39 06:17:18 -113.902899 0.184847 BFGS: 40 06:17:18 -113.908308 0.264743 BFGS: 41 06:17:19 -113.917075 0.323086 BFGS: 42 06:17:19 -113.926021 0.274999 BFGS: 43 06:17:19 -113.934593 0.214756 BFGS: 44 06:17:19 -113.943527 0.175565 BFGS: 45 06:17:19 -113.953036 0.157135 BFGS: 46 06:17:19 -113.963120 0.187000 BFGS: 47 06:17:20 -113.973716 0.225650 BFGS: 48 06:17:20 -113.984750 0.265846 BFGS: 49 06:17:20 -113.996157 0.305244 BFGS: 50 06:17:20 -114.007882 0.343052 BFGS: 51 06:17:20 -114.019938 0.377580 BFGS: 52 06:17:21 -114.031991 0.415240 BFGS: 53 06:17:21 -114.044225 0.450667 BFGS: 54 06:17:21 -114.056093 0.492361 BFGS: 55 06:17:21 -114.070110 0.551433 BFGS: 56 06:17:21 -114.083112 0.600950 BFGS: 57 06:17:21 -114.098278 0.661507 BFGS: 58 06:17:22 -114.112574 0.713702 BFGS: 59 06:17:22 -114.126592 0.761680 BFGS: 60 06:17:22 -114.140512 0.807862 BFGS: 61 06:17:22 -114.154624 0.852825 BFGS: 62 06:17:22 -114.169088 0.897192 BFGS: 63 06:17:22 -114.183453 0.938553 BFGS: 64 06:17:23 -114.200361 0.993841 BFGS: 65 06:17:23 -114.216828 1.041795 BFGS: 66 06:17:23 -114.234592 1.214536 BFGS: 67 06:17:23 -114.252406 1.182262 BFGS: 68 06:17:23 -114.270074 1.198442 BFGS: 69 06:17:23 -114.287260 1.209576 BFGS: 70 06:17:24 -114.304169 1.227246 BFGS: 71 06:17:24 -114.320831 1.245716 BFGS: 72 06:17:24 -114.337338 1.263936 BFGS: 73 06:17:24 -114.353772 1.281624 BFGS: 74 06:17:24 -114.370041 1.300699 BFGS: 75 06:17:24 -114.386768 1.326695 BFGS: 76 06:17:25 -114.403985 1.345722 BFGS: 77 06:17:25 -114.420958 1.359278 BFGS: 78 06:17:25 -114.439688 1.374671 BFGS: 79 06:17:25 -114.458891 1.377558 BFGS: 80 06:17:25 -114.477596 1.376577 BFGS: 81 06:17:25 -114.497804 1.366121 BFGS: 82 06:17:26 -114.518603 1.345716 BFGS: 83 06:17:26 -114.540299 1.314586 BFGS: 84 06:17:26 -114.560290 1.276870 BFGS: 85 06:17:26 -114.582370 1.226148 BFGS: 86 06:17:26 -114.604498 1.159161 BFGS: 87 06:17:27 -114.626259 1.071911 BFGS: 88 06:17:27 -114.648109 0.964992 BFGS: 89 06:17:27 -114.668186 0.847572 BFGS: 90 06:17:27 -114.686609 0.717073 BFGS: 91 06:17:28 -114.702768 0.576399 BFGS: 92 06:17:28 -114.716271 0.450997 BFGS: 93 06:17:28 -114.719254 0.285279 BFGS: 94 06:17:28 -114.726708 0.098795 BFGS: 95 06:17:28 -114.729875 0.117265 BFGS: 96 06:17:29 -114.733035 0.200713 BFGS: 97 06:17:29 -114.738924 0.229129 BFGS: 98 06:17:29 -114.754737 0.237940 BFGS: 99 06:17:29 -114.772582 0.193572 BFGS: 100 06:17:30 -114.778134 0.130736 BFGS: 101 06:17:30 -114.785724 0.120029 BFGS: 102 06:17:30 -114.790827 0.133840 BFGS: 103 06:17:30 -114.803168 0.160730 BFGS: 104 06:17:31 -114.810712 0.141495 BFGS: 105 06:17:31 -114.818150 0.135984 BFGS: 106 06:17:31 -114.828806 0.122680 BFGS: 107 06:17:32 -114.844980 0.203376 BFGS: 108 06:17:32 -114.859809 0.224314 BFGS: 109 06:17:32 -114.854274 0.219337 BFGS: 110 06:17:32 -114.887390 0.146658 BFGS: 111 06:17:33 -114.893293 0.129372 BFGS: 112 06:17:33 -114.898559 0.085191 BFGS: 113 06:17:33 -114.885775 0.088669 BFGS: 114 06:17:34 -114.899254 0.121437 BFGS: 115 06:17:34 -114.897327 0.097537 BFGS: 116 06:17:34 -114.903846 0.104039 BFGS: 117 06:17:34 -114.909396 0.076893 BFGS: 118 06:17:35 -114.911805 0.068211 BFGS: 119 06:17:35 -114.912363 0.083033 BFGS: 120 06:17:35 -114.912905 0.087935 BFGS: 121 06:17:35 -114.930501 0.097214 BFGS: 122 06:17:36 -114.922850 0.086015 BFGS: 123 06:17:36 -114.933725 0.069604 BFGS: 124 06:17:37 -114.927255 0.103369 BFGS: 125 06:17:37 -114.929439 0.117156 BFGS: 126 06:17:38 -114.941148 0.156700 BFGS: 127 06:17:38 -114.943991 0.165092 BFGS: 128 06:17:39 -114.942747 0.138507 BFGS: 129 06:17:39 -114.946283 0.108915 BFGS: 130 06:17:40 -114.948640 0.065640 BFGS: 131 06:17:40 -114.950066 0.066569 BFGS: 132 06:17:40 -114.952256 0.116384 BFGS: 133 06:17:41 -114.953881 0.179362 BFGS: 134 06:17:41 -114.956402 0.165678 BFGS: 135 06:17:42 -114.958922 0.123780 BFGS: 136 06:17:42 -114.960374 0.071582 BFGS: 137 06:17:43 -114.961099 0.047792 BFGS: 138 06:17:43 -114.961229 0.061256 BFGS: 139 06:17:43 -114.961993 0.100123 BFGS: 140 06:17:44 -114.964544 0.169997 BFGS: 141 06:17:44 -114.967553 0.209696 BFGS: 142 06:17:45 -114.970447 0.226097 BFGS: 143 06:17:45 -114.973850 0.242810 BFGS: 144 06:17:46 -114.977045 0.255203 BFGS: 145 06:17:46 -114.980375 0.264123 BFGS: 146 06:17:47 -114.983760 0.272136 BFGS: 147 06:17:47 -114.987213 0.278961 BFGS: 148 06:17:48 -114.990758 0.282720 BFGS: 149 06:17:48 -114.994305 0.288520 BFGS: 150 06:17:49 -114.997943 0.293325 BFGS: 151 06:17:49 -115.001573 0.298497 BFGS: 152 06:17:50 -115.005102 0.303399 BFGS: 153 06:17:50 -115.008652 0.307718 BFGS: 154 06:17:51 -115.012214 0.311717 BFGS: 155 06:17:51 -115.015809 0.314802 BFGS: 156 06:17:52 -115.019384 0.318498 BFGS: 157 06:17:52 -115.022972 0.321918 BFGS: 158 06:17:53 -115.026403 0.325175 BFGS: 159 06:17:54 -115.030510 0.311963 BFGS: 160 06:17:54 -115.034270 0.310974 BFGS: 161 06:17:55 -115.037890 0.310759 BFGS: 162 06:17:56 -115.041434 0.310577 BFGS: 163 06:17:56 -115.044912 0.310799 BFGS: 164 06:17:57 -115.048325 0.315631 BFGS: 165 06:17:57 -115.051969 0.320072 BFGS: 166 06:17:58 -115.055531 0.318280 BFGS: 167 06:17:59 -115.058471 0.317982 BFGS: 168 06:17:59 -115.062477 0.291299 BFGS: 169 06:18:00 -115.065967 0.281967 BFGS: 170 06:18:00 -115.069157 0.269580 BFGS: 171 06:18:01 -115.072101 0.261283 BFGS: 172 06:18:01 -115.074858 0.252096 BFGS: 173 06:18:02 -115.077456 0.244494 BFGS: 174 06:18:02 -115.079928 0.238819 BFGS: 175 06:18:03 -115.082294 0.235684 BFGS: 176 06:18:03 -115.084574 0.234808 BFGS: 177 06:18:04 -115.086784 0.238487 BFGS: 178 06:18:05 -115.088940 0.241762 BFGS: 179 06:18:05 -115.091054 0.244418 BFGS: 180 06:18:06 -115.093141 0.246596 BFGS: 181 06:18:07 -115.095209 0.248018 BFGS: 182 06:18:07 -115.097273 0.248971 BFGS: 183 06:18:08 -115.099335 0.248937 BFGS: 184 06:18:08 -115.101600 0.254311 BFGS: 185 06:18:09 -115.109643 0.262232 BFGS: 186 06:18:10 -115.113434 0.256142 BFGS: 187 06:18:10 -115.116733 0.252347 BFGS: 188 06:18:11 -115.120518 0.232958 BFGS: 189 06:18:11 -115.123757 0.219122 BFGS: 190 06:18:12 -115.116410 0.199124 BFGS: 191 06:18:12 -115.119928 0.178527 BFGS: 192 06:18:13 -115.122864 0.166409 BFGS: 193 06:18:13 -115.125641 0.150798 BFGS: 194 06:18:14 -115.128151 0.139759 BFGS: 195 06:18:15 -115.130481 0.128500 BFGS: 196 06:18:15 -115.132619 0.118460 BFGS: 197 06:18:16 -115.134600 0.108991 BFGS: 198 06:18:16 -115.136419 0.100446 BFGS: 199 06:18:17 -115.138099 0.092332 BFGS: 200 06:18:17 -115.139639 0.085001 BFGS: 201 06:18:18 -115.141062 0.079494 BFGS: 202 06:18:18 -115.142366 0.080326 BFGS: 203 06:18:19 -115.143581 0.082151 BFGS: 204 06:18:19 -115.144703 0.083196 BFGS: 205 06:18:20 -115.145775 0.085683 BFGS: 206 06:18:20 -115.146775 0.086630 BFGS: 207 06:18:21 -115.147774 0.089730 BFGS: 208 06:18:21 -115.148725 0.090776 BFGS: 209 06:18:22 -115.149713 0.093452 BFGS: 210 06:18:23 -115.150713 0.095231 BFGS: 211 06:18:23 -115.150977 0.094774 BFGS: 212 06:18:24 -115.166392 0.099081 BFGS: 213 06:18:25 -115.168003 0.100042 BFGS: 214 06:18:25 -115.169632 0.100050 BFGS: 215 06:18:26 -115.171643 0.100657 BFGS: 216 06:18:26 -115.173856 0.101295 BFGS: 217 06:18:27 -115.176183 0.103424 BFGS: 218 06:18:28 -115.179123 0.104216 BFGS: 219 06:18:28 -115.182102 0.104908 BFGS: 220 06:18:29 -115.184934 0.103367 BFGS: 221 06:18:29 -115.189576 0.115654 BFGS: 222 06:18:30 -115.194033 0.132584 BFGS: 223 06:18:31 -115.198365 0.151981 BFGS: 224 06:18:31 -115.202702 0.171193 BFGS: 225 06:18:32 -115.207091 0.189762 BFGS: 226 06:18:33 -115.211646 0.208404 BFGS: 227 06:18:34 -115.216443 0.225333 BFGS: 228 06:18:34 -115.221577 0.238341 BFGS: 229 06:18:35 -115.230425 0.221281 BFGS: 230 06:18:36 -115.235676 0.220333 BFGS: 231 06:18:36 -115.240165 0.204931 BFGS: 232 06:18:37 -115.244548 0.178192 BFGS: 233 06:18:38 -115.249013 0.166457 BFGS: 234 06:18:39 -115.253200 0.153436 BFGS: 235 06:18:40 -115.258808 0.178564 BFGS: 236 06:18:40 -115.263594 0.204978 BFGS: 237 06:18:41 -115.268140 0.234985 BFGS: 238 06:18:42 -115.263138 0.310912 BFGS: 239 06:18:43 -115.266184 0.255948 BFGS: 240 06:18:44 -115.277435 0.218237 BFGS: 241 06:18:44 -115.270894 0.172435 BFGS: 242 06:18:45 -115.272703 0.154423 BFGS: 243 06:18:46 -115.274148 0.136172 BFGS: 244 06:18:46 -115.261347 0.142607 BFGS: 245 06:18:47 -115.278741 0.166534 BFGS: 246 06:18:48 -115.281237 0.172938 BFGS: 247 06:18:48 -115.283733 0.164922 BFGS: 248 06:18:49 -115.285227 0.126726 BFGS: 249 06:18:50 -115.285894 0.093552 BFGS: 250 06:18:51 -115.286655 0.065598 BFGS: 251 06:18:52 -115.287209 0.061982 BFGS: 252 06:18:52 -115.287540 0.065218 BFGS: 253 06:18:53 -115.287786 0.074102 BFGS: 254 06:18:54 -115.296565 0.084188 BFGS: 255 06:18:54 -115.296982 0.086858 BFGS: 256 06:18:55 -115.288117 0.088571 BFGS: 257 06:18:56 -115.288345 0.086281 BFGS: 258 06:18:57 -115.297074 0.082573 BFGS: 259 06:18:58 -115.297381 0.079278 BFGS: 260 06:18:59 -115.288142 0.088942 BFGS: 261 06:19:00 -115.288586 0.087363 BFGS: 262 06:19:01 -115.297207 0.088318 BFGS: 263 06:19:01 -115.297600 0.081544 BFGS: 264 06:19:02 -115.288400 0.090586 BFGS: 265 06:19:03 -115.288925 0.087738 BFGS: 266 06:19:04 -115.297498 0.090528 BFGS: 267 06:19:05 -115.297944 0.081586 BFGS: 268 06:19:06 -115.288995 0.090063 BFGS: 269 06:19:07 -115.298545 0.077547 BFGS: 270 06:19:07 -115.298820 0.076672 BFGS: 271 06:19:08 -115.300498 0.080744 BFGS: 272 06:19:09 -115.288147 0.073028 BFGS: 273 06:19:09 -115.303155 0.053640 BFGS: 274 06:19:10 -115.305049 0.045441 BFGS: 275 06:19:11 -115.306510 0.063317 BFGS: 276 06:19:12 -115.307318 0.075014 BFGS: 277 06:19:13 -115.294192 0.062313 BFGS: 278 06:19:13 -115.294124 0.051636 BFGS: 279 06:19:14 -115.296306 0.037319 BFGS: 280 06:19:15 -115.308779 0.040762 BFGS: 281 06:19:15 -115.308858 0.042263 BFGS: 282 06:19:16 -115.294194 0.040379 BFGS: 283 06:19:16 -115.294489 0.043255 BFGS: 284 06:19:17 -115.308224 0.045992 BFGS: 285 06:19:18 -115.296395 0.042594 BFGS: 286 06:19:18 -115.308902 0.038278 BFGS: 287 06:19:19 -115.296442 0.035010 BFGS: 288 06:19:20 -115.308986 0.037162 BFGS: 289 06:19:21 -115.296076 0.080449 BFGS: 290 06:19:21 -115.296547 0.041752 BFGS: 291 06:19:22 -115.296594 0.039588 BFGS: 292 06:19:23 -115.309453 0.060219 BFGS: 293 06:19:23 -115.309877 0.057210 BFGS: 294 06:19:25 -115.310149 0.036368 BFGS: 295 06:19:25 -115.310246 0.042024 BFGS: 296 06:19:26 -115.311037 0.053644 BFGS: 297 06:19:27 -115.311424 0.059529 BFGS: 298 06:19:27 -115.311805 0.053451 BFGS: 299 06:19:28 -115.311678 0.073983 BFGS: 300 06:19:29 -115.312057 0.054010 BFGS: 301 06:19:30 -115.312219 0.047922 BFGS: 302 06:19:30 -115.312689 0.047413 BFGS: 303 06:19:31 -115.300349 0.058200 BFGS: 304 06:19:32 -115.312937 0.052987 BFGS: 305 06:19:33 -115.313021 0.054003 BFGS: 306 06:19:34 -115.297910 0.052064 BFGS: 307 06:19:34 -115.298554 0.047344 BFGS: 308 06:19:35 -115.312669 0.056123 BFGS: 309 06:19:36 -115.300421 0.040308 BFGS: 310 06:19:37 -115.298555 0.038885 BFGS: 311 06:19:37 -115.298435 0.039233 BFGS: 312 06:19:38 -115.298506 0.043368 BFGS: 313 06:19:39 -115.298530 0.042154 BFGS: 314 06:19:39 -115.298601 0.040816 BFGS: 315 06:19:40 -115.298652 0.039516 BFGS: 316 06:19:41 -115.298014 0.040241 BFGS: 317 06:19:42 -115.298718 0.038870 BFGS: 318 06:19:43 -115.300397 0.044967 BFGS: 319 06:19:43 -115.298533 0.036918 BFGS: 320 06:19:44 -115.298467 0.037993 BFGS: 321 06:19:45 -115.298730 0.035962 BFGS: 322 06:19:46 -115.298895 0.038873 BFGS: 323 06:19:47 -115.298806 0.036141 BFGS: 324 06:19:47 -115.298807 0.037090 BFGS: 325 06:19:48 -115.298950 0.035403 BFGS: 326 06:19:49 -115.299046 0.040314 BFGS: 327 06:19:50 -115.299099 0.039606 BFGS: 328 06:19:51 -115.298938 0.035308 BFGS: 329 06:19:51 -115.298985 0.036122 BFGS: 330 06:19:52 -115.299000 0.036742 BFGS: 331 06:19:53 -115.299011 0.036982 BFGS: 332 06:19:54 -115.298951 0.041054 BFGS: 333 06:19:55 -115.299003 0.037346 BFGS: 334 06:19:56 -115.298928 0.037128 BFGS: 335 06:19:56 -115.298968 0.037006 BFGS: 336 06:19:57 -115.298661 0.040705 BFGS: 337 06:19:58 -115.299016 0.036416 BFGS: 338 06:19:59 -115.299047 0.036206 BFGS: 339 06:20:00 -115.298365 0.042741 BFGS: 340 06:20:00 -115.299074 0.038232 BFGS: 341 06:20:01 -115.298840 0.038969 BFGS: 342 06:20:01 -115.298922 0.037468 BFGS: 343 06:20:02 -115.298860 0.037993 BFGS: 344 06:20:03 -115.298991 0.036329 BFGS: 345 06:20:04 -115.299035 0.035884 BFGS: 346 06:20:05 -115.298498 0.041128 BFGS: 347 06:20:06 -115.299109 0.034357 BFGS: 348 06:20:07 -115.298818 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9856 07:01:01 -115.339017 0.003533 BFGS: 9857 07:01:01 -115.338804 0.020634 BFGS: 9858 07:01:01 -115.339026 0.003548 BFGS: 9859 07:01:01 -115.339033 0.003560 BFGS: 9860 07:01:02 -115.338724 0.020608 BFGS: 9861 07:01:02 -115.339013 0.006534 BFGS: 9862 07:01:02 -115.338987 0.005754 BFGS: 9863 07:01:02 -115.339000 0.003496 BFGS: 9864 07:01:02 -115.338880 0.020664 BFGS: 9865 07:01:03 -115.339011 0.003520 BFGS: 9866 07:01:03 -115.339019 0.003535 BFGS: 9867 07:01:03 -115.338796 0.020631 BFGS: 9868 07:01:03 -115.339028 0.003550 BFGS: 9869 07:01:03 -115.339034 0.003561 BFGS: 9870 07:01:03 -115.338717 0.020605 BFGS: 9871 07:01:04 -115.339007 0.006559 BFGS: 9872 07:01:04 -115.338988 0.005749 BFGS: 9873 07:01:04 -115.339001 0.003497 BFGS: 9874 07:01:04 -115.338874 0.020660 BFGS: 9875 07:01:04 -115.339012 0.003521 BFGS: 9876 07:01:05 -115.339020 0.003536 BFGS: 9877 07:01:05 -115.338790 0.020628 BFGS: 9878 07:01:05 -115.339029 0.003550 BFGS: 9879 07:01:05 -115.339035 0.005831 BFGS: 9880 07:01:05 -115.338709 0.020596 BFGS: 9881 07:01:06 -115.339002 0.006576 BFGS: 9882 07:01:06 -115.338989 0.005739 BFGS: 9883 07:01:06 -115.339002 0.003496 BFGS: 9884 07:01:06 -115.338869 0.020656 BFGS: 9885 07:01:06 -115.339013 0.003521 BFGS: 9886 07:01:06 -115.339021 0.003536 BFGS: 9887 07:01:07 -115.338785 0.020622 BFGS: 9888 07:01:07 -115.339029 0.003551 BFGS: 9889 07:01:07 -115.339034 0.006755 BFGS: 9890 07:01:07 -115.339031 0.003553 BFGS: 9891 07:01:07 -115.339032 0.003555 BFGS: 9892 07:01:08 -115.338731 0.020607 BFGS: 9893 07:01:08 -115.339019 0.006554 BFGS: 9894 07:01:08 -115.338985 0.005908 BFGS: 9895 07:01:08 -115.338998 0.003481 BFGS: 9896 07:01:08 -115.338886 0.020663 BFGS: 9897 07:01:09 -115.339009 0.003509 BFGS: 9898 07:01:09 -115.339018 0.003528 BFGS: 9899 07:01:09 -115.338801 0.020627 BFGS: 9900 07:01:09 -115.339027 0.003547 BFGS: 9901 07:01:09 -115.339033 0.003561 BFGS: 9902 07:01:09 -115.338722 0.020602 BFGS: 9903 07:01:10 -115.339011 0.006549 BFGS: 9904 07:01:10 -115.338987 0.005876 BFGS: 9905 07:01:10 -115.339000 0.003486 BFGS: 9906 07:01:10 -115.338878 0.020657 BFGS: 9907 07:01:10 -115.339011 0.003514 BFGS: 9908 07:01:10 -115.339019 0.003532 BFGS: 9909 07:01:11 -115.338794 0.020624 BFGS: 9910 07:01:11 -115.339028 0.003550 BFGS: 9911 07:01:11 -115.339035 0.003564 BFGS: 9912 07:01:11 -115.338714 0.020599 BFGS: 9913 07:01:11 -115.339006 0.006578 BFGS: 9914 07:01:12 -115.338988 0.005853 BFGS: 9915 07:01:12 -115.339001 0.003489 BFGS: 9916 07:01:12 -115.338873 0.020654 BFGS: 9917 07:01:12 -115.339012 0.003516 BFGS: 9918 07:01:12 -115.339020 0.003534 BFGS: 9919 07:01:13 -115.338788 0.020621 BFGS: 9920 07:01:13 -115.339029 0.003552 BFGS: 9921 07:01:13 -115.339035 0.005802 BFGS: 9922 07:01:13 -115.338707 0.020591 BFGS: 9923 07:01:13 -115.338922 0.020692 BFGS: 9924 07:01:13 -115.338989 0.005775 BFGS: 9925 07:01:14 -115.339001 0.003494 BFGS: 9926 07:01:14 -115.338870 0.020648 BFGS: 9927 07:01:14 -115.339012 0.003522 BFGS: 9928 07:01:14 -115.339020 0.003539 BFGS: 9929 07:01:14 -115.338785 0.020615 BFGS: 9930 07:01:15 -115.339029 0.003556 BFGS: 9931 07:01:15 -115.339035 0.006692 BFGS: 9932 07:01:15 -115.339030 0.003558 BFGS: 9933 07:01:15 -115.339031 0.003559 BFGS: 9934 07:01:15 -115.338733 0.020605 BFGS: 9935 07:01:15 -115.339020 0.006513 BFGS: 9936 07:01:16 -115.338984 0.005845 BFGS: 9937 07:01:16 -115.338998 0.003486 BFGS: 9938 07:01:16 -115.338887 0.020661 BFGS: 9939 07:01:16 -115.339009 0.003514 BFGS: 9940 07:01:16 -115.339017 0.003533 BFGS: 9941 07:01:17 -115.338803 0.020627 BFGS: 9942 07:01:17 -115.339026 0.003550 BFGS: 9943 07:01:17 -115.339033 0.003563 BFGS: 9944 07:01:17 -115.338723 0.020603 BFGS: 9945 07:01:17 -115.339012 0.006548 BFGS: 9946 07:01:17 -115.338986 0.005811 BFGS: 9947 07:01:18 -115.339000 0.003491 BFGS: 9948 07:01:18 -115.338879 0.020659 BFGS: 9949 07:01:18 -115.339011 0.003518 BFGS: 9950 07:01:18 -115.339019 0.003535 BFGS: 9951 07:01:18 -115.338795 0.020626 BFGS: 9952 07:01:19 -115.339028 0.003551 BFGS: 9953 07:01:19 -115.339034 0.005787 BFGS: 9954 07:01:19 -115.338714 0.020596 BFGS: 9955 07:01:19 -115.339006 0.006571 BFGS: 9956 07:01:19 -115.338988 0.005776 BFGS: 9957 07:01:19 -115.339001 0.003493 BFGS: 9958 07:01:20 -115.338873 0.020654 BFGS: 9959 07:01:20 -115.339012 0.003519 BFGS: 9960 07:01:20 -115.339020 0.003536 BFGS: 9961 07:01:20 -115.338788 0.020621 BFGS: 9962 07:01:20 -115.339029 0.003552 BFGS: 9963 07:01:21 -115.339035 0.005815 BFGS: 9964 07:01:21 -115.338707 0.020590 BFGS: 9965 07:01:21 -115.338922 0.020693 BFGS: 9966 07:01:21 -115.338989 0.005716 BFGS: 9967 07:01:21 -115.339001 0.003498 BFGS: 9968 07:01:21 -115.338870 0.020649 BFGS: 9969 07:01:22 -115.339012 0.003524 BFGS: 9970 07:01:22 -115.339020 0.003540 BFGS: 9971 07:01:22 -115.338785 0.020616 BFGS: 9972 07:01:22 -115.339029 0.003555 BFGS: 9973 07:01:22 -115.339035 0.006721 BFGS: 9974 07:01:22 -115.339030 0.003557 BFGS: 9975 07:01:23 -115.339031 0.003559 BFGS: 9976 07:01:23 -115.338734 0.020607 BFGS: 9977 07:01:23 -115.339021 0.006535 BFGS: 9978 07:01:23 -115.338984 0.005818 BFGS: 9979 07:01:23 -115.338998 0.005729 BFGS: 9980 07:01:24 -115.338890 0.020674 BFGS: 9981 07:01:24 -115.339009 0.003512 BFGS: 9982 07:01:24 -115.339017 0.003531 BFGS: 9983 07:01:24 -115.338804 0.020631 BFGS: 9984 07:01:24 -115.339026 0.003548 BFGS: 9985 07:01:25 -115.339033 0.003561 BFGS: 9986 07:01:25 -115.338724 0.020605 BFGS: 9987 07:01:25 -115.339013 0.006538 BFGS: 9988 07:01:25 -115.338986 0.005795 BFGS: 9989 07:01:25 -115.339000 0.003492 BFGS: 9990 07:01:25 -115.338880 0.020661 BFGS: 9991 07:01:26 -115.339011 0.003518 BFGS: 9992 07:01:26 -115.339019 0.003534 BFGS: 9993 07:01:26 -115.338796 0.020628 BFGS: 9994 07:01:26 -115.339028 0.003550 BFGS: 9995 07:01:26 -115.339034 0.003563 BFGS: 9996 07:01:27 -115.338717 0.020603 BFGS: 9997 07:01:27 -115.339007 0.006564 BFGS: 9998 07:01:27 -115.338988 0.005780 BFGS: 9999 07:01:27 -115.339001 0.003494 BFGS: 10000 07:01:27 -115.338874 0.020658 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.021900917142801086 eV/Angstrom Maximum stress component: 0.0001987297206465877 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'] basis = [[0.4172064 0.96383841 0.74677119] [0.5827936 0.96383841 0.75322881] [0.9172064 0.46383841 0.74677119] [0.0827936 0.46383841 0.75322881] [0.5827936 0.03616159 0.25322881] [0.4172064 0.03616159 0.24677119] [0.0827936 0.53616159 0.25322881] [0.9172064 0.53616159 0.24677119] [0.40645696 0.82176714 0.54664685] [0.59354304 0.82176714 0.95335315] [0.90645696 0.32176714 0.54664685] [0.09354304 0.32176714 0.95335315] [0.59354304 0.17823286 0.45335315] [0.40645696 0.17823286 0.04664685] [0.09354304 0.67823286 0.45335315] [0.90645696 0.67823286 0.04664685] [0.27186726 0.69017246 0.6836805 ] [0.72813274 0.69017246 0.8163195 ] [0.77186726 0.19017246 0.6836805 ] [0.22813274 0.19017246 0.8163195 ] [0.72813274 0.30982754 0.3163195 ] [0.27186726 0.30982754 0.1836805 ] [0.22813274 0.80982754 0.3163195 ] [0.77186726 0.80982754 0.1836805 ] [0.81308743 0.06317059 0.87023782] [0.18691257 0.06317059 0.62976218] [0.31308743 0.56317059 0.87023782] [0.68691257 0.56317059 0.62976218] [0.18691257 0.93682941 0.12976218] [0.81308743 0.93682941 0.37023782] [0.68691257 0.43682941 0.12976218] [0.31308743 0.43682941 0.37023782] [0.9278671 0.91823123 0.71295199] [0.0721329 0.91823123 0.78704801] [0.4278671 0.41823123 0.71295199] [0.5721329 0.41823123 0.78704801] [0.0721329 0.08176877 0.28704801] [0.9278671 0.08176877 0.21295199] [0.5721329 0.58176877 0.28704801] [0.4278671 0.58176877 0.21295199]] cellpar = Cell([[13.122305894653257, 1.1102983782478928e-16, -0.7482085690065106], [-9.423396940377282e-17, 10.588580298324667, -4.778974483626667e-17], [3.2635752404378424, -8.237985813890662e-18, 6.968027576956236]]) forces = [[ 5.91710738e-03 -1.73531774e-03 1.50054783e-03] [-5.91710738e-03 -1.73531774e-03 -1.50054783e-03] [ 5.91710738e-03 -1.73531774e-03 1.50054783e-03] [-5.91710738e-03 -1.73531774e-03 -1.50054783e-03] [-5.91710738e-03 1.73531774e-03 -1.50054783e-03] [ 5.91710738e-03 1.73531774e-03 1.50054783e-03] [-5.91710738e-03 1.73531774e-03 -1.50054783e-03] [ 5.91710738e-03 1.73531774e-03 1.50054783e-03] [ 7.75355312e-06 -2.78524728e-04 -4.27725834e-04] [-7.75355312e-06 -2.78524728e-04 4.27725834e-04] [ 7.75355312e-06 -2.78524728e-04 -4.27725834e-04] [-7.75355312e-06 -2.78524728e-04 4.27725834e-04] [-7.75355312e-06 2.78524728e-04 4.27725834e-04] [ 7.75355312e-06 2.78524728e-04 -4.27725834e-04] [-7.75355312e-06 2.78524728e-04 4.27725834e-04] [ 7.75355312e-06 2.78524728e-04 -4.27725834e-04] [ 4.19396614e-04 -1.71812612e-03 -5.68281378e-03] [-4.19396614e-04 -1.71812612e-03 5.68281378e-03] [ 4.19396614e-04 -1.71812612e-03 -5.68281378e-03] [-4.19396614e-04 -1.71812612e-03 5.68281378e-03] [-4.19396614e-04 1.71812612e-03 5.68281378e-03] [ 4.19396614e-04 1.71812612e-03 -5.68281378e-03] [-4.19396614e-04 1.71812612e-03 5.68281378e-03] [ 4.19396614e-04 1.71812612e-03 -5.68281378e-03] [ 6.59444159e-03 2.00530697e-03 1.72572009e-03] [-6.59444159e-03 2.00530697e-03 -1.72572009e-03] [ 6.59444159e-03 2.00530697e-03 1.72572009e-03] [-6.59444159e-03 2.00530697e-03 -1.72572009e-03] [-6.59444159e-03 -2.00530697e-03 -1.72572009e-03] [ 6.59444159e-03 -2.00530697e-03 1.72572009e-03] [-6.59444159e-03 -2.00530697e-03 -1.72572009e-03] [ 6.59444159e-03 -2.00530697e-03 1.72572009e-03] [-3.46767731e-03 -1.15473144e-02 2.19009171e-02] [ 3.46767731e-03 -1.15473144e-02 -2.19009171e-02] [-3.46767731e-03 -1.15473144e-02 2.19009171e-02] [ 3.46767731e-03 -1.15473144e-02 -2.19009171e-02] [ 3.46767731e-03 1.15473144e-02 -2.19009171e-02] [-3.46767731e-03 1.15473144e-02 2.19009171e-02] [ 3.46767731e-03 1.15473144e-02 -2.19009171e-02] [-3.46767731e-03 1.15473144e-02 2.19009171e-02]] stress = [-1.98729721e-04 -8.33058299e-05 -7.53557720e-05 -3.29637809e-22 -2.42666272e-05 -1.30802224e-21] energy per atom = -2.7962305919603305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0