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 15:28:33 -103.179990 2.782692 BFGS: 1 15:28:33 -106.676015 2.937218 BFGS: 2 15:28:33 -111.784119 3.597495 BFGS: 3 15:28:33 -107.520150 4.568343 BFGS: 4 15:28:33 -111.537701 3.617609 BFGS: 5 15:28:33 -110.059694 3.670273 BFGS: 6 15:28:33 -111.940078 3.101969 BFGS: 7 15:28:33 -109.341174 4.434733 BFGS: 8 15:28:33 -112.390505 4.203741 BFGS: 9 15:28:33 -111.425167 2.802794 BFGS: 10 15:28:34 -112.378746 2.822023 BFGS: 11 15:28:34 -110.281444 4.502308 BFGS: 12 15:28:34 -112.931277 2.826159 BFGS: 13 15:28:34 -111.309757 3.183924 BFGS: 14 15:28:34 -112.730129 2.490999 BFGS: 15 15:28:34 -110.900464 4.391220 BFGS: 16 15:28:34 -113.136162 3.427630 BFGS: 17 15:28:34 -112.607183 2.796509 BFGS: 18 15:28:34 -113.307648 1.973300 BFGS: 19 15:28:34 -112.872003 3.907715 BFGS: 20 15:28:34 -113.531663 0.836349 BFGS: 21 15:28:34 -113.573817 0.679947 BFGS: 22 15:28:34 -113.630308 0.436698 BFGS: 23 15:28:34 -113.749967 0.932841 BFGS: 24 15:28:34 -113.779848 0.478617 BFGS: 25 15:28:34 -113.796965 0.235173 BFGS: 26 15:28:34 -113.800460 0.219736 BFGS: 27 15:28:34 -113.804735 0.148564 BFGS: 28 15:28:34 -113.809841 0.195069 BFGS: 29 15:28:34 -113.817368 0.370900 BFGS: 30 15:28:34 -113.829107 0.594478 BFGS: 31 15:28:34 -113.844598 0.654813 BFGS: 32 15:28:34 -113.857205 0.456830 BFGS: 33 15:28:34 -113.866196 0.137945 BFGS: 34 15:28:34 -113.870085 0.160812 BFGS: 35 15:28:34 -113.875113 0.284240 BFGS: 36 15:28:34 -113.883502 0.372926 BFGS: 37 15:28:34 -113.891560 0.305953 BFGS: 38 15:28:34 -113.898501 0.115018 BFGS: 39 15:28:34 -113.902899 0.184847 BFGS: 40 15:28:34 -113.908308 0.264743 BFGS: 41 15:28:34 -113.917075 0.323086 BFGS: 42 15:28:34 -113.926021 0.274999 BFGS: 43 15:28:34 -113.934593 0.214756 BFGS: 44 15:28:34 -113.943527 0.175565 BFGS: 45 15:28:34 -113.953036 0.157135 BFGS: 46 15:28:34 -113.963120 0.187000 BFGS: 47 15:28:34 -113.973716 0.225650 BFGS: 48 15:28:34 -113.984750 0.265846 BFGS: 49 15:28:34 -113.996157 0.305244 BFGS: 50 15:28:34 -114.007882 0.343052 BFGS: 51 15:28:34 -114.019938 0.377580 BFGS: 52 15:28:34 -114.031991 0.415240 BFGS: 53 15:28:34 -114.044225 0.450667 BFGS: 54 15:28:34 -114.056093 0.492361 BFGS: 55 15:28:34 -114.070110 0.551433 BFGS: 56 15:28:34 -114.083112 0.600950 BFGS: 57 15:28:34 -114.098278 0.661507 BFGS: 58 15:28:34 -114.112574 0.713702 BFGS: 59 15:28:34 -114.126592 0.761680 BFGS: 60 15:28:35 -114.140512 0.807862 BFGS: 61 15:28:35 -114.154624 0.852825 BFGS: 62 15:28:35 -114.169088 0.897192 BFGS: 63 15:28:35 -114.183453 0.938553 BFGS: 64 15:28:35 -114.200361 0.993841 BFGS: 65 15:28:35 -114.216828 1.041795 BFGS: 66 15:28:35 -114.234592 1.214536 BFGS: 67 15:28:35 -114.252406 1.182262 BFGS: 68 15:28:35 -114.270074 1.198442 BFGS: 69 15:28:35 -114.287260 1.209576 BFGS: 70 15:28:35 -114.304169 1.227246 BFGS: 71 15:28:35 -114.320831 1.245716 BFGS: 72 15:28:35 -114.337338 1.263936 BFGS: 73 15:28:35 -114.353772 1.281624 BFGS: 74 15:28:35 -114.370041 1.300699 BFGS: 75 15:28:35 -114.386768 1.326695 BFGS: 76 15:28:35 -114.403985 1.345722 BFGS: 77 15:28:35 -114.420958 1.359278 BFGS: 78 15:28:35 -114.439688 1.374671 BFGS: 79 15:28:35 -114.458891 1.377558 BFGS: 80 15:28:35 -114.477596 1.376577 BFGS: 81 15:28:35 -114.497804 1.366121 BFGS: 82 15:28:35 -114.518603 1.345716 BFGS: 83 15:28:35 -114.540299 1.314586 BFGS: 84 15:28:35 -114.560290 1.276870 BFGS: 85 15:28:35 -114.582370 1.226148 BFGS: 86 15:28:35 -114.604498 1.159161 BFGS: 87 15:28:35 -114.626259 1.071911 BFGS: 88 15:28:35 -114.648109 0.964992 BFGS: 89 15:28:35 -114.668186 0.847572 BFGS: 90 15:28:35 -114.686609 0.717073 BFGS: 91 15:28:35 -114.702768 0.576399 BFGS: 92 15:28:35 -114.716271 0.450997 BFGS: 93 15:28:35 -114.719254 0.285279 BFGS: 94 15:28:35 -114.726708 0.098795 BFGS: 95 15:28:35 -114.729875 0.117265 BFGS: 96 15:28:35 -114.733035 0.200713 BFGS: 97 15:28:35 -114.738924 0.229129 BFGS: 98 15:28:35 -114.754737 0.237940 BFGS: 99 15:28:35 -114.772582 0.193572 BFGS: 100 15:28:35 -114.778134 0.130736 BFGS: 101 15:28:35 -114.785724 0.120029 BFGS: 102 15:28:35 -114.790827 0.133840 BFGS: 103 15:28:35 -114.803168 0.160730 BFGS: 104 15:28:35 -114.810712 0.141495 BFGS: 105 15:28:35 -114.818150 0.135984 BFGS: 106 15:28:35 -114.828806 0.122680 BFGS: 107 15:28:35 -114.844980 0.203376 BFGS: 108 15:28:36 -114.859809 0.224314 BFGS: 109 15:28:36 -114.854274 0.219337 BFGS: 110 15:28:36 -114.887390 0.146658 BFGS: 111 15:28:36 -114.893293 0.129372 BFGS: 112 15:28:36 -114.898559 0.085191 BFGS: 113 15:28:36 -114.885775 0.088669 BFGS: 114 15:28:36 -114.899254 0.121437 BFGS: 115 15:28:36 -114.897327 0.097537 BFGS: 116 15:28:36 -114.903846 0.104039 BFGS: 117 15:28:36 -114.909396 0.076893 BFGS: 118 15:28:36 -114.911805 0.068211 BFGS: 119 15:28:36 -114.912363 0.083033 BFGS: 120 15:28:36 -114.912905 0.087935 BFGS: 121 15:28:36 -114.930501 0.097214 BFGS: 122 15:28:36 -114.922850 0.086015 BFGS: 123 15:28:36 -114.933725 0.069604 BFGS: 124 15:28:36 -114.927255 0.103369 BFGS: 125 15:28:36 -114.929439 0.117156 BFGS: 126 15:28:36 -114.941148 0.156700 BFGS: 127 15:28:36 -114.943991 0.165092 BFGS: 128 15:28:36 -114.942747 0.138507 BFGS: 129 15:28:36 -114.946283 0.108915 BFGS: 130 15:28:36 -114.948640 0.065640 BFGS: 131 15:28:36 -114.950066 0.066569 BFGS: 132 15:28:36 -114.952256 0.116384 BFGS: 133 15:28:36 -114.953881 0.179362 BFGS: 134 15:28:36 -114.956402 0.165678 BFGS: 135 15:28:36 -114.958922 0.123780 BFGS: 136 15:28:36 -114.960374 0.071582 BFGS: 137 15:28:36 -114.961099 0.047792 BFGS: 138 15:28:36 -114.961229 0.061256 BFGS: 139 15:28:36 -114.961993 0.100123 BFGS: 140 15:28:36 -114.964544 0.169997 BFGS: 141 15:28:36 -114.967553 0.209696 BFGS: 142 15:28:36 -114.970447 0.226097 BFGS: 143 15:28:36 -114.973850 0.242810 BFGS: 144 15:28:36 -114.977045 0.255203 BFGS: 145 15:28:36 -114.980375 0.264123 BFGS: 146 15:28:36 -114.983760 0.272136 BFGS: 147 15:28:36 -114.987213 0.278961 BFGS: 148 15:28:37 -114.990758 0.282720 BFGS: 149 15:28:37 -114.994305 0.288520 BFGS: 150 15:28:37 -114.997943 0.293325 BFGS: 151 15:28:37 -115.001573 0.298497 BFGS: 152 15:28:37 -115.005102 0.303399 BFGS: 153 15:28:37 -115.008652 0.307718 BFGS: 154 15:28:37 -115.012214 0.311717 BFGS: 155 15:28:37 -115.015809 0.314802 BFGS: 156 15:28:37 -115.019384 0.318498 BFGS: 157 15:28:37 -115.022972 0.321918 BFGS: 158 15:28:37 -115.026403 0.325175 BFGS: 159 15:28:37 -115.030510 0.311963 BFGS: 160 15:28:37 -115.034270 0.310974 BFGS: 161 15:28:37 -115.037890 0.310759 BFGS: 162 15:28:37 -115.041434 0.310577 BFGS: 163 15:28:37 -115.044912 0.310799 BFGS: 164 15:28:37 -115.048325 0.315631 BFGS: 165 15:28:37 -115.051969 0.320072 BFGS: 166 15:28:37 -115.055531 0.318280 BFGS: 167 15:28:37 -115.058471 0.317982 BFGS: 168 15:28:37 -115.062477 0.291299 BFGS: 169 15:28:37 -115.065967 0.281967 BFGS: 170 15:28:37 -115.069157 0.269580 BFGS: 171 15:28:37 -115.072101 0.261283 BFGS: 172 15:28:37 -115.074858 0.252096 BFGS: 173 15:28:37 -115.077456 0.244494 BFGS: 174 15:28:37 -115.079928 0.238819 BFGS: 175 15:28:37 -115.082294 0.235684 BFGS: 176 15:28:37 -115.084574 0.234808 BFGS: 177 15:28:37 -115.086784 0.238487 BFGS: 178 15:28:37 -115.088940 0.241762 BFGS: 179 15:28:37 -115.091054 0.244418 BFGS: 180 15:28:37 -115.093141 0.246596 BFGS: 181 15:28:37 -115.095209 0.248018 BFGS: 182 15:28:37 -115.097273 0.248971 BFGS: 183 15:28:37 -115.099335 0.248937 BFGS: 184 15:28:37 -115.101600 0.254311 BFGS: 185 15:28:37 -115.109643 0.262232 BFGS: 186 15:28:37 -115.113434 0.256142 BFGS: 187 15:28:37 -115.116733 0.252347 BFGS: 188 15:28:38 -115.120518 0.232959 BFGS: 189 15:28:38 -115.123757 0.219122 BFGS: 190 15:28:38 -115.116410 0.199125 BFGS: 191 15:28:38 -115.119928 0.178528 BFGS: 192 15:28:38 -115.122864 0.166410 BFGS: 193 15:28:38 -115.125641 0.150800 BFGS: 194 15:28:38 -115.128151 0.139761 BFGS: 195 15:28:38 -115.130481 0.128502 BFGS: 196 15:28:38 -115.132619 0.118461 BFGS: 197 15:28:38 -115.134600 0.108993 BFGS: 198 15:28:38 -115.136419 0.100448 BFGS: 199 15:28:38 -115.138099 0.092334 BFGS: 200 15:28:38 -115.139639 0.085002 BFGS: 201 15:28:38 -115.141062 0.079494 BFGS: 202 15:28:38 -115.142366 0.080326 BFGS: 203 15:28:38 -115.143581 0.082151 BFGS: 204 15:28:38 -115.144703 0.083196 BFGS: 205 15:28:38 -115.145775 0.085684 BFGS: 206 15:28:38 -115.146775 0.086630 BFGS: 207 15:28:38 -115.147773 0.089730 BFGS: 208 15:28:38 -115.148725 0.090776 BFGS: 209 15:28:38 -115.149713 0.093452 BFGS: 210 15:28:38 -115.150713 0.095231 BFGS: 211 15:28:38 -115.150977 0.094774 BFGS: 212 15:28:38 -115.166392 0.099081 BFGS: 213 15:28:38 -115.168003 0.100042 BFGS: 214 15:28:38 -115.169632 0.100050 BFGS: 215 15:28:38 -115.171643 0.100657 BFGS: 216 15:28:38 -115.173856 0.101295 BFGS: 217 15:28:38 -115.176183 0.103424 BFGS: 218 15:28:38 -115.179123 0.104216 BFGS: 219 15:28:38 -115.182102 0.104908 BFGS: 220 15:28:38 -115.184933 0.103367 BFGS: 221 15:28:38 -115.189576 0.115656 BFGS: 222 15:28:38 -115.194033 0.132587 BFGS: 223 15:28:38 -115.198365 0.151984 BFGS: 224 15:28:38 -115.202702 0.171196 BFGS: 225 15:28:38 -115.207091 0.189766 BFGS: 226 15:28:38 -115.211646 0.208409 BFGS: 227 15:28:38 -115.216443 0.225338 BFGS: 228 15:28:38 -115.221577 0.238346 BFGS: 229 15:28:38 -115.230425 0.221286 BFGS: 230 15:28:38 -115.235676 0.220338 BFGS: 231 15:28:39 -115.240165 0.204937 BFGS: 232 15:28:39 -115.244548 0.178197 BFGS: 233 15:28:39 -115.249013 0.166461 BFGS: 234 15:28:39 -115.253201 0.153439 BFGS: 235 15:28:39 -115.258809 0.178560 BFGS: 236 15:28:39 -115.263595 0.204974 BFGS: 237 15:28:39 -115.268141 0.234982 BFGS: 238 15:28:39 -115.263139 0.310914 BFGS: 239 15:28:39 -115.266184 0.255948 BFGS: 240 15:28:39 -115.277435 0.218237 BFGS: 241 15:28:39 -115.270894 0.172435 BFGS: 242 15:28:39 -115.272703 0.154425 BFGS: 243 15:28:39 -115.274149 0.136176 BFGS: 244 15:28:39 -115.261347 0.142608 BFGS: 245 15:28:39 -115.278741 0.166521 BFGS: 246 15:28:39 -115.281238 0.172943 BFGS: 247 15:28:39 -115.283733 0.164928 BFGS: 248 15:28:39 -115.285227 0.126729 BFGS: 249 15:28:39 -115.285894 0.093552 BFGS: 250 15:28:39 -115.286655 0.065597 BFGS: 251 15:28:39 -115.287209 0.061981 BFGS: 252 15:28:39 -115.287541 0.065217 BFGS: 253 15:28:39 -115.287786 0.074105 BFGS: 254 15:28:39 -115.296565 0.084192 BFGS: 255 15:28:39 -115.296983 0.086861 BFGS: 256 15:28:39 -115.288117 0.088572 BFGS: 257 15:28:39 -115.288346 0.086282 BFGS: 258 15:28:39 -115.297074 0.082574 BFGS: 259 15:28:39 -115.297381 0.079279 BFGS: 260 15:28:39 -115.288142 0.088942 BFGS: 261 15:28:39 -115.288586 0.087363 BFGS: 262 15:28:39 -115.297208 0.088320 BFGS: 263 15:28:39 -115.297601 0.081545 BFGS: 264 15:28:39 -115.288400 0.090585 BFGS: 265 15:28:39 -115.288925 0.087738 BFGS: 266 15:28:39 -115.297498 0.090529 BFGS: 267 15:28:39 -115.297944 0.081587 BFGS: 268 15:28:39 -115.288995 0.090062 BFGS: 269 15:28:39 -115.298545 0.077546 BFGS: 270 15:28:39 -115.298821 0.076670 BFGS: 271 15:28:39 -115.300498 0.080741 BFGS: 272 15:28:39 -115.288147 0.073031 BFGS: 273 15:28:39 -115.303155 0.053643 BFGS: 274 15:28:39 -115.305049 0.045443 BFGS: 275 15:28:39 -115.306510 0.063321 BFGS: 276 15:28:39 -115.307318 0.075020 BFGS: 277 15:28:39 -115.294192 0.062313 BFGS: 278 15:28:40 -115.296160 0.052348 BFGS: 279 15:28:40 -115.296296 0.035425 BFGS: 280 15:28:40 -115.308813 0.040170 BFGS: 281 15:28:40 -115.296358 0.043262 BFGS: 282 15:28:40 -115.296382 0.042440 BFGS: 283 15:28:40 -115.308503 0.037026 BFGS: 284 15:28:40 -115.308918 0.037844 BFGS: 285 15:28:40 -115.294592 0.040161 BFGS: 286 15:28:40 -115.296489 0.041940 BFGS: 287 15:28:40 -115.308609 0.034717 BFGS: 288 15:28:40 -115.309092 0.039106 BFGS: 289 15:28:40 -115.294560 0.047153 BFGS: 290 15:28:40 -115.294855 0.043069 BFGS: 291 15:28:40 -115.308614 0.049141 BFGS: 292 15:28:40 -115.296767 0.033811 BFGS: 293 15:28:40 -115.309375 0.035206 BFGS: 294 15:28:40 -115.309756 0.068209 BFGS: 295 15:28:40 -115.310639 0.087983 BFGS: 296 15:28:40 -115.311598 0.090699 BFGS: 297 15:28:40 -115.312187 0.089117 BFGS: 298 15:28:40 -115.300218 0.049037 BFGS: 299 15:28:40 -115.298202 0.040785 BFGS: 300 15:28:40 -115.298336 0.050234 BFGS: 301 15:28:40 -115.298431 0.044442 BFGS: 302 15:28:40 -115.297785 0.065347 BFGS: 303 15:28:40 -115.298390 0.038389 BFGS: 304 15:28:40 -115.298210 0.053445 BFGS: 305 15:28:40 -115.298373 0.045270 BFGS: 306 15:28:40 -115.298289 0.049122 BFGS: 307 15:28:40 -115.298463 0.038427 BFGS: 308 15:28:40 -115.298502 0.036049 BFGS: 309 15:28:40 -115.298049 0.045546 BFGS: 310 15:28:40 -115.298497 0.034629 BFGS: 311 15:28:40 -115.298271 0.048059 BFGS: 312 15:28:40 -115.298412 0.041699 BFGS: 313 15:28:40 -115.298456 0.043654 BFGS: 314 15:28:40 -115.298519 0.036599 BFGS: 315 15:28:40 -115.298570 0.034798 BFGS: 316 15:28:40 -115.298099 0.040158 BFGS: 317 15:28:40 -115.298524 0.034517 BFGS: 318 15:28:40 -115.298462 0.041820 BFGS: 319 15:28:40 -115.298487 0.039653 BFGS: 320 15:28:40 -115.298306 0.031524 BFGS: 321 15:28:40 -115.298599 0.035797 BFGS: 322 15:28:40 -115.298641 0.035122 BFGS: 323 15:28:40 -115.298731 0.035643 BFGS: 324 15:28:41 -115.298645 0.037142 BFGS: 325 15:28:41 -115.298654 0.039484 BFGS: 326 15:28:41 -115.298700 0.038400 BFGS: 327 15:28:41 -115.298579 0.039795 BFGS: 328 15:28:41 -115.298592 0.039912 BFGS: 329 15:28:41 -115.298534 0.041380 BFGS: 330 15:28:41 -115.298713 0.038930 BFGS: 331 15:28:41 -115.298763 0.038525 BFGS: 332 15:28:41 -115.298262 0.042644 BFGS: 333 15:28:41 -115.298775 0.038099 BFGS: 334 15:28:41 -115.298520 0.044841 BFGS: 335 15:28:41 -115.298670 0.040593 BFGS: 336 15:28:41 -115.298502 0.038787 BFGS: 337 15:28:41 -115.298763 0.038487 BFGS: 338 15:28:41 -115.298802 0.037689 BFGS: 339 15:28:41 -115.298357 0.039664 BFGS: 340 15:28:41 -115.298831 0.037254 BFGS: 341 15:28:41 -115.298553 0.045467 BFGS: 342 15:28:41 -115.298690 0.040920 BFGS: 343 15:28:41 -115.298570 0.036235 BFGS: 344 15:28:41 -115.298776 0.038283 BFGS: 345 15:28:41 -115.298816 0.037108 BFGS: 346 15:28:41 -115.298304 0.037329 BFGS: 347 15:28:41 -115.298856 0.035828 BFGS: 348 15:28:41 -115.298788 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9929 15:32:11 -115.338944 0.006467 BFGS: 9930 15:32:11 -115.339019 0.003549 BFGS: 9931 15:32:11 -115.339032 0.003550 BFGS: 9932 15:32:11 -115.338855 0.006035 BFGS: 9933 15:32:11 -115.338996 0.005820 BFGS: 9934 15:32:11 -115.338980 0.003844 BFGS: 9935 15:32:11 -115.339001 0.003659 BFGS: 9936 15:32:11 -115.338943 0.006466 BFGS: 9937 15:32:11 -115.339020 0.003548 BFGS: 9938 15:32:11 -115.339033 0.003552 BFGS: 9939 15:32:11 -115.338854 0.006042 BFGS: 9940 15:32:11 -115.338995 0.006468 BFGS: 9941 15:32:11 -115.338981 0.003835 BFGS: 9942 15:32:11 -115.339001 0.003656 BFGS: 9943 15:32:11 -115.338942 0.006466 BFGS: 9944 15:32:11 -115.339020 0.003547 BFGS: 9945 15:32:12 -115.339033 0.003554 BFGS: 9946 15:32:12 -115.338853 0.006046 BFGS: 9947 15:32:12 -115.338995 0.006469 BFGS: 9948 15:32:12 -115.338981 0.003834 BFGS: 9949 15:32:12 -115.339001 0.003654 BFGS: 9950 15:32:12 -115.338941 0.006465 BFGS: 9951 15:32:12 -115.339020 0.003546 BFGS: 9952 15:32:12 -115.339033 0.003555 BFGS: 9953 15:32:12 -115.338853 0.006052 BFGS: 9954 15:32:12 -115.338994 0.005823 BFGS: 9955 15:32:12 -115.338981 0.003837 BFGS: 9956 15:32:12 -115.339001 0.003653 BFGS: 9957 15:32:12 -115.338941 0.006465 BFGS: 9958 15:32:12 -115.339020 0.003545 BFGS: 9959 15:32:12 -115.339033 0.003557 BFGS: 9960 15:32:12 -115.338852 0.006052 BFGS: 9961 15:32:12 -115.338994 0.006468 BFGS: 9962 15:32:12 -115.338981 0.003829 BFGS: 9963 15:32:12 -115.339002 0.003650 BFGS: 9964 15:32:12 -115.338940 0.006465 BFGS: 9965 15:32:12 -115.339021 0.003545 BFGS: 9966 15:32:12 -115.339034 0.003558 BFGS: 9967 15:32:12 -115.338852 0.006052 BFGS: 9968 15:32:12 -115.338993 0.005822 BFGS: 9969 15:32:12 -115.338982 0.003832 BFGS: 9970 15:32:12 -115.339002 0.003649 BFGS: 9971 15:32:12 -115.338940 0.006465 BFGS: 9972 15:32:12 -115.339021 0.003544 BFGS: 9973 15:32:12 -115.339034 0.003560 BFGS: 9974 15:32:12 -115.338851 0.006050 BFGS: 9975 15:32:12 -115.338993 0.006468 BFGS: 9976 15:32:12 -115.338982 0.003824 BFGS: 9977 15:32:12 -115.339002 0.003647 BFGS: 9978 15:32:12 -115.338939 0.006465 BFGS: 9979 15:32:12 -115.339021 0.003544 BFGS: 9980 15:32:12 -115.339034 0.003561 BFGS: 9981 15:32:12 -115.338851 0.006050 BFGS: 9982 15:32:12 -115.338992 0.005819 BFGS: 9983 15:32:12 -115.338982 0.003828 BFGS: 9984 15:32:12 -115.339002 0.003646 BFGS: 9985 15:32:12 -115.338939 0.006466 BFGS: 9986 15:32:12 -115.339021 0.003543 BFGS: 9987 15:32:12 -115.339034 0.003562 BFGS: 9988 15:32:12 -115.338850 0.006048 BFGS: 9989 15:32:12 -115.338992 0.006468 BFGS: 9990 15:32:12 -115.338982 0.003821 BFGS: 9991 15:32:12 -115.339002 0.003644 BFGS: 9992 15:32:13 -115.338938 0.006466 BFGS: 9993 15:32:13 -115.339021 0.003543 BFGS: 9994 15:32:13 -115.339034 0.003563 BFGS: 9995 15:32:13 -115.338850 0.006048 BFGS: 9996 15:32:13 -115.338991 0.006469 BFGS: 9997 15:32:13 -115.338982 0.003820 BFGS: 9998 15:32:13 -115.339003 0.003643 BFGS: 9999 15:32:13 -115.338938 0.006466 BFGS: 10000 15:32:13 -115.339021 0.003543 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00385802691140596 eV/Angstrom Maximum stress component: 3.56544756878832e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.41720556 0.96381712 0.74683121] [0.58279444 0.96381712 0.75316879] [0.91720556 0.46381712 0.74683121] [0.08279444 0.46381712 0.75316879] [0.58279444 0.03618288 0.25316879] [0.41720556 0.03618288 0.24683121] [0.08279444 0.53618288 0.25316879] [0.91720556 0.53618288 0.24683121] [0.40644479 0.82180125 0.54661538] [0.59355521 0.82180125 0.95338462] [0.90644479 0.32180125 0.54661538] [0.09355521 0.32180125 0.95338462] [0.59355521 0.17819875 0.45338462] [0.40644479 0.17819875 0.04661538] [0.09355521 0.67819875 0.45338462] [0.90644479 0.67819875 0.04661538] [0.27190141 0.69015572 0.68364313] [0.72809859 0.69015572 0.81635687] [0.77190141 0.19015572 0.68364313] [0.22809859 0.19015572 0.81635687] [0.72809859 0.30984428 0.31635687] [0.27190141 0.30984428 0.18364313] [0.22809859 0.80984428 0.31635687] [0.77190141 0.80984428 0.18364313] [0.81313168 0.06321128 0.87024177] [0.18686832 0.06321128 0.62975823] [0.31313168 0.56321128 0.87024177] [0.68686832 0.56321128 0.62975823] [0.18686832 0.93678872 0.12975823] [0.81313168 0.93678872 0.37024177] [0.68686832 0.43678872 0.12975823] [0.31313168 0.43678872 0.37024177] [0.92787286 0.91822519 0.71297644] [0.07212714 0.91822519 0.78702356] [0.42787286 0.41822519 0.71297644] [0.57212714 0.41822519 0.78702356] [0.07212714 0.08177481 0.28702356] [0.92787286 0.08177481 0.21297644] [0.57212714 0.58177481 0.28702356] [0.42787286 0.58177481 0.21297644]] cellpar = Cell([[13.124211882285374, 4.5699655429737034e-17, -0.7488305271858996], [-4.959823308090447e-17, 10.588548289356673, 5.693328209162807e-17], [3.2644604271541606, 5.476225091868892e-17, 6.967118007010654]]) forces = [[-1.32141164e-03 4.12257254e-04 -2.16255043e-04] [ 1.32141164e-03 4.12257254e-04 2.16255043e-04] [-1.32141164e-03 4.12257254e-04 -2.16255043e-04] [ 1.32141164e-03 4.12257254e-04 2.16255043e-04] [ 1.32141164e-03 -4.12257254e-04 2.16255043e-04] [-1.32141164e-03 -4.12257254e-04 -2.16255043e-04] [ 1.32141164e-03 -4.12257254e-04 2.16255043e-04] [-1.32141164e-03 -4.12257254e-04 -2.16255043e-04] [-4.42712833e-05 -6.74925875e-05 1.95828279e-06] [ 4.42712833e-05 -6.74925875e-05 -1.95828279e-06] [-4.42712833e-05 -6.74925875e-05 1.95828279e-06] [ 4.42712833e-05 -6.74925875e-05 -1.95828279e-06] [ 4.42712833e-05 6.74925875e-05 -1.95828279e-06] [-4.42712833e-05 6.74925875e-05 1.95828279e-06] [ 4.42712833e-05 6.74925875e-05 -1.95828279e-06] [-4.42712833e-05 6.74925875e-05 1.95828279e-06] [-2.46042568e-04 6.66334644e-04 2.01410193e-03] [ 2.46042568e-04 6.66334644e-04 -2.01410193e-03] [-2.46042568e-04 6.66334644e-04 2.01410193e-03] [ 2.46042568e-04 6.66334644e-04 -2.01410193e-03] [ 2.46042568e-04 -6.66334644e-04 -2.01410193e-03] [-2.46042568e-04 -6.66334644e-04 2.01410193e-03] [ 2.46042568e-04 -6.66334644e-04 -2.01410193e-03] [-2.46042568e-04 -6.66334644e-04 2.01410193e-03] [-1.26305336e-03 -4.05013144e-04 -3.24289018e-04] [ 1.26305336e-03 -4.05013144e-04 3.24289018e-04] [-1.26305336e-03 -4.05013144e-04 -3.24289018e-04] [ 1.26305336e-03 -4.05013144e-04 3.24289018e-04] [ 1.26305336e-03 4.05013144e-04 3.24289018e-04] [-1.26305336e-03 4.05013144e-04 -3.24289018e-04] [ 1.26305336e-03 4.05013144e-04 3.24289018e-04] [-1.26305336e-03 4.05013144e-04 -3.24289018e-04] [ 7.02807317e-04 1.81219356e-03 -3.85802691e-03] [-7.02807317e-04 1.81219356e-03 3.85802691e-03] [ 7.02807317e-04 1.81219356e-03 -3.85802691e-03] [-7.02807317e-04 1.81219356e-03 3.85802691e-03] [-7.02807317e-04 -1.81219356e-03 3.85802691e-03] [ 7.02807317e-04 -1.81219356e-03 -3.85802691e-03] [-7.02807317e-04 -1.81219356e-03 3.85802691e-03] [ 7.02807317e-04 -1.81219356e-03 -3.85802691e-03]] stress = [ 3.56544757e-05 5.97736532e-06 -2.88579687e-05 5.40092932e-23 1.08790984e-05 1.49952535e-22] energy per atom = -2.796234271069277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0