element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 17:00:31 -62.142423 2.4691 BFGS: 1 17:00:31 -64.338886 2.6115 BFGS: 2 17:00:31 -67.847779 1.1460 BFGS: 3 17:00:31 -64.687230 4.4079 BFGS: 4 17:00:31 -67.672192 3.1644 BFGS: 5 17:00:31 -65.274085 2.8699 BFGS: 6 17:00:32 -66.779999 3.5764 BFGS: 7 17:00:32 -65.547058 4.4474 BFGS: 8 17:00:32 -67.573516 3.7910 BFGS: 9 17:00:32 -66.867867 2.7629 BFGS: 10 17:00:32 -67.460702 2.2028 BFGS: 11 17:00:32 -65.980692 4.3883 BFGS: 12 17:00:32 -67.902660 1.9430 BFGS: 13 17:00:32 -67.851695 2.5654 BFGS: 14 17:00:32 -67.940438 1.9650 BFGS: 15 17:00:32 -67.996552 1.2299 BFGS: 16 17:00:32 -68.034220 0.5597 BFGS: 17 17:00:32 -68.049754 0.1987 BFGS: 18 17:00:33 -68.084958 0.8917 BFGS: 19 17:00:33 -68.138928 1.4503 BFGS: 20 17:00:33 -68.186800 1.2698 BFGS: 21 17:00:33 -68.217048 0.5592 BFGS: 22 17:00:33 -68.235674 0.3423 BFGS: 23 17:00:33 -68.252166 0.6048 BFGS: 24 17:00:33 -68.275213 0.6783 BFGS: 25 17:00:33 -68.288654 0.4303 BFGS: 26 17:00:33 -68.292041 0.1484 BFGS: 27 17:00:33 -68.293096 0.1095 BFGS: 28 17:00:33 -68.293848 0.1516 BFGS: 29 17:00:34 -68.296544 0.2850 BFGS: 30 17:00:34 -68.302531 0.5176 BFGS: 31 17:00:34 -68.312091 0.7028 BFGS: 32 17:00:34 -68.322128 0.7995 BFGS: 33 17:00:34 -68.332489 0.8577 BFGS: 34 17:00:34 -68.343183 0.8926 BFGS: 35 17:00:34 -68.354132 0.9095 BFGS: 36 17:00:34 -68.365220 0.9161 BFGS: 37 17:00:34 -68.376327 0.9147 BFGS: 38 17:00:34 -68.387402 0.9070 BFGS: 39 17:00:34 -68.398416 0.8948 BFGS: 40 17:00:34 -68.409354 0.8794 BFGS: 41 17:00:35 -68.420211 0.8618 BFGS: 42 17:00:35 -68.430985 0.8427 BFGS: 43 17:00:35 -68.441678 0.8229 BFGS: 44 17:00:35 -68.452296 0.8029 BFGS: 45 17:00:35 -68.462847 0.7828 BFGS: 46 17:00:35 -68.473330 0.7628 BFGS: 47 17:00:35 -68.483734 0.7446 BFGS: 48 17:00:35 -68.494073 0.7279 BFGS: 49 17:00:35 -68.504326 0.7106 BFGS: 50 17:00:35 -68.514466 0.7027 BFGS: 51 17:00:35 -68.524567 0.6936 BFGS: 52 17:00:36 -68.534638 0.6937 BFGS: 53 17:00:36 -68.544618 0.6964 BFGS: 54 17:00:36 -68.554547 0.6950 BFGS: 55 17:00:36 -68.564225 0.7013 BFGS: 56 17:00:36 -68.573883 0.7022 BFGS: 57 17:00:36 -68.583362 0.7027 BFGS: 58 17:00:36 -68.592339 0.6942 BFGS: 59 17:00:36 -68.600009 0.6157 BFGS: 60 17:00:36 -68.606106 0.4992 BFGS: 61 17:00:37 -68.610507 0.4402 BFGS: 62 17:00:37 -68.613287 0.3764 BFGS: 63 17:00:37 -68.615596 0.3356 BFGS: 64 17:00:37 -68.623518 0.2939 BFGS: 65 17:00:37 -68.633497 0.2919 BFGS: 66 17:00:37 -68.652873 0.4231 BFGS: 67 17:00:37 -68.667884 0.4497 BFGS: 68 17:00:37 -68.685642 0.4806 BFGS: 69 17:00:37 -68.712498 0.5599 BFGS: 70 17:00:37 -68.731083 0.5121 BFGS: 71 17:00:38 -68.751446 0.4706 BFGS: 72 17:00:38 -68.768799 0.3846 BFGS: 73 17:00:38 -68.783540 0.3130 BFGS: 74 17:00:38 -68.797111 0.2109 BFGS: 75 17:00:38 -68.810276 0.1803 BFGS: 76 17:00:38 -68.823792 0.2226 BFGS: 77 17:00:38 -68.838270 0.2951 BFGS: 78 17:00:38 -68.854108 0.3563 BFGS: 79 17:00:38 -68.868389 0.3958 BFGS: 80 17:00:38 -68.878811 0.3465 BFGS: 81 17:00:38 -68.884484 0.2272 BFGS: 82 17:00:38 -68.887590 0.1472 BFGS: 83 17:00:39 -68.888589 0.1287 BFGS: 84 17:00:39 -68.889339 0.1311 BFGS: 85 17:00:39 -68.890979 0.1329 BFGS: 86 17:00:39 -68.893143 0.1386 BFGS: 87 17:00:39 -68.895502 0.1473 BFGS: 88 17:00:39 -68.898219 0.1507 BFGS: 89 17:00:40 -68.901427 0.1562 BFGS: 90 17:00:40 -68.904892 0.1662 BFGS: 91 17:00:40 -68.908695 0.1772 BFGS: 92 17:00:40 -68.904819 0.1938 BFGS: 93 17:00:40 -68.911393 0.2065 BFGS: 94 17:00:40 -68.916809 0.2031 BFGS: 95 17:00:40 -68.923418 0.1873 BFGS: 96 17:00:40 -68.929088 0.1917 BFGS: 97 17:00:40 -68.934734 0.2042 BFGS: 98 17:00:40 -68.940368 0.2176 BFGS: 99 17:00:40 -68.945996 0.2312 BFGS: 100 17:00:41 -68.951628 0.2439 BFGS: 101 17:00:41 -68.957385 0.2524 BFGS: 102 17:00:41 -68.962795 0.2704 BFGS: 103 17:00:41 -68.965667 0.2719 BFGS: 104 17:00:41 -68.971705 0.2587 BFGS: 105 17:00:41 -68.977501 0.2538 BFGS: 106 17:00:41 -68.978785 0.2491 BFGS: 107 17:00:41 -68.988272 0.2241 BFGS: 108 17:00:41 -68.993658 0.2371 BFGS: 109 17:00:41 -68.998943 0.2358 BFGS: 110 17:00:41 -69.003936 0.2470 BFGS: 111 17:00:41 -69.008641 0.2669 BFGS: 112 17:00:41 -69.012955 0.2828 BFGS: 113 17:00:41 -69.017023 0.3076 BFGS: 114 17:00:42 -69.020759 0.3243 BFGS: 115 17:00:42 -69.024495 0.3410 BFGS: 116 17:00:42 -69.028300 0.3539 BFGS: 117 17:00:42 -69.032955 0.3697 BFGS: 118 17:00:42 -69.039217 0.3713 BFGS: 119 17:00:42 -69.043683 0.3569 BFGS: 120 17:00:42 -69.059818 0.4533 BFGS: 121 17:00:42 -69.069059 0.5148 BFGS: 122 17:00:42 -69.087757 0.5826 BFGS: 123 17:00:42 -69.100191 0.5748 BFGS: 124 17:00:42 -69.109369 0.5487 BFGS: 125 17:00:42 -69.117686 0.5388 BFGS: 126 17:00:42 -69.125689 0.5303 BFGS: 127 17:00:42 -69.133513 0.5226 BFGS: 128 17:00:42 -69.141221 0.5151 BFGS: 129 17:00:43 -69.148835 0.5073 BFGS: 130 17:00:43 -69.157106 0.5049 BFGS: 131 17:00:43 -69.168483 0.5116 BFGS: 132 17:00:43 -69.179239 0.4853 BFGS: 133 17:00:43 -69.185682 0.4546 BFGS: 134 17:00:43 -69.199073 0.4359 BFGS: 135 17:00:43 -69.204472 0.4153 BFGS: 136 17:00:43 -69.213197 0.4012 BFGS: 137 17:00:43 -69.221615 0.3850 BFGS: 138 17:00:43 -69.228878 0.3754 BFGS: 139 17:00:43 -69.236911 0.3417 BFGS: 140 17:00:43 -69.244386 0.3278 BFGS: 141 17:00:43 -69.251556 0.3159 BFGS: 142 17:00:43 -69.260628 0.3088 BFGS: 143 17:00:43 -69.266986 0.2638 BFGS: 144 17:00:43 -69.272781 0.2469 BFGS: 145 17:00:44 -69.274507 0.2415 BFGS: 146 17:00:44 -69.282320 0.2198 BFGS: 147 17:00:44 -69.286448 0.1927 BFGS: 148 17:00:44 -69.290725 0.1323 BFGS: 149 17:00:44 -69.293783 0.1052 BFGS: 150 17:00:44 -69.294665 0.0843 BFGS: 151 17:00:44 -69.307168 0.0612 BFGS: 152 17:00:44 -69.307779 0.0289 BFGS: 153 17:00:44 -69.296449 0.0536 BFGS: 154 17:00:44 -69.298302 0.0677 BFGS: 155 17:00:44 -69.298401 0.0345 BFGS: 156 17:00:44 -69.299864 0.0584 BFGS: 157 17:00:44 -69.299988 0.0346 BFGS: 158 17:00:45 -69.309536 0.0187 BFGS: 159 17:00:45 -69.300235 0.0226 BFGS: 160 17:00:45 -69.300323 0.0149 BFGS: 161 17:00:45 -69.300515 0.0263 BFGS: 162 17:00:45 -69.300668 0.0348 BFGS: 163 17:00:45 -69.300806 0.0273 BFGS: 164 17:00:45 -69.300855 0.0150 BFGS: 165 17:00:45 -69.300884 0.0179 BFGS: 166 17:00:45 -69.300914 0.0170 BFGS: 167 17:00:45 -69.300932 0.0147 BFGS: 168 17:00:45 -69.300939 0.0115 BFGS: 169 17:00:45 -69.300945 0.0093 BFGS: 170 17:00:45 -69.300956 0.0137 BFGS: 171 17:00:45 -69.300978 0.0190 BFGS: 172 17:00:46 -69.307569 0.0363 BFGS: 173 17:00:46 -69.301053 0.0420 BFGS: 174 17:00:46 -69.301123 0.0310 BFGS: 175 17:00:46 -69.299988 0.0225 BFGS: 176 17:00:46 -69.305247 0.0553 BFGS: 177 17:00:46 -69.300792 0.0696 BFGS: 178 17:00:46 -69.299345 0.1412 BFGS: 179 17:00:46 -69.300144 0.0253 BFGS: 180 17:00:46 -69.300602 0.0240 BFGS: 181 17:00:46 -69.305496 0.0560 BFGS: 182 17:00:46 -69.305738 0.0278 BFGS: 183 17:00:47 -69.305815 0.0194 BFGS: 184 17:00:47 -69.305803 0.0139 BFGS: 185 17:00:47 -69.305817 0.0079 BFGS: 186 17:00:47 -69.305820 0.0105 BFGS: 187 17:00:47 -69.305858 0.0140 BFGS: 188 17:00:47 -69.305863 0.0120 BFGS: 189 17:00:47 -69.305829 0.0111 BFGS: 190 17:00:47 -69.305861 0.0078 BFGS: 191 17:00:47 -69.300879 0.0238 BFGS: 192 17:00:47 -69.305854 0.0122 BFGS: 193 17:00:47 -69.305859 0.0111 BFGS: 194 17:00:47 -69.305869 0.0121 BFGS: 195 17:00:47 -69.305877 0.0122 BFGS: 196 17:00:47 -69.305174 0.0164 BFGS: 197 17:00:48 -69.305733 0.0109 BFGS: 198 17:00:48 -69.301061 0.0236 BFGS: 199 17:00:48 -69.305746 0.0119 BFGS: 200 17:00:48 -69.305610 0.0117 BFGS: 201 17:00:48 -69.305865 0.0107 BFGS: 202 17:00:48 -69.300898 0.0306 BFGS: 203 17:00:48 -69.298812 0.0183 BFGS: 204 17:00:48 -69.303934 0.0268 BFGS: 205 17:00:48 -69.305474 0.0116 BFGS: 206 17:00:48 -69.300780 0.0488 BFGS: 207 17:00:48 -69.305775 0.0124 BFGS: 208 17:00:48 -69.305560 0.0112 BFGS: 209 17:00:48 -69.305870 0.0077 BFGS: 210 17:00:48 -69.298870 0.0196 BFGS: 211 17:00:48 -69.305839 0.0120 BFGS: 212 17:00:49 -69.305764 0.0110 BFGS: 213 17:00:49 -69.305885 0.0075 BFGS: 214 17:00:49 -69.305764 0.0138 BFGS: 215 17:00:49 -69.305845 0.0120 BFGS: 216 17:00:49 -69.305367 0.0130 BFGS: 217 17:00:49 -69.305796 0.0107 BFGS: 218 17:00:49 -69.302072 0.0366 BFGS: 219 17:00:49 -69.305734 0.0136 BFGS: 220 17:00:49 -69.305637 0.0111 BFGS: 221 17:00:49 -69.305876 0.0076 BFGS: 222 17:00:49 -69.298860 0.0193 BFGS: 223 17:00:49 -69.305828 0.0123 BFGS: 224 17:00:49 -69.305788 0.0107 BFGS: 225 17:00:49 -69.305875 0.0110 BFGS: 226 17:00:49 -69.302084 0.0361 BFGS: 227 17:00:49 -69.305678 0.0140 BFGS: 228 17:00:49 -69.305648 0.0123 BFGS: 229 17:00:49 -69.305860 0.0117 BFGS: 230 17:00:49 -69.305819 0.0110 BFGS: 231 17:00:49 -69.305875 0.0078 BFGS: 232 17:00:50 -69.305807 0.0138 BFGS: 233 17:00:50 -69.305854 0.0123 BFGS: 234 17:00:50 -69.305454 0.0140 BFGS: 235 17:00:50 -69.305819 0.0105 BFGS: 236 17:00:50 -69.302328 0.0304 BFGS: 237 17:00:50 -69.305767 0.0133 BFGS: 238 17:00:50 -69.305687 0.0115 BFGS: 239 17:00:50 -69.305884 0.0114 BFGS: 240 17:00:50 -69.305843 0.0110 BFGS: 241 17:00:50 -69.305873 0.0080 BFGS: 242 17:00:50 -69.305830 0.0128 BFGS: 243 17:00:50 -69.305864 0.0122 BFGS: 244 17:00:50 -69.305494 0.0137 BFGS: 245 17:00:50 -69.305826 0.0105 BFGS: 246 17:00:50 -69.302416 0.0274 BFGS: 247 17:00:50 -69.305789 0.0130 BFGS: 248 17:00:50 -69.305729 0.0112 BFGS: 249 17:00:50 -69.305885 0.0076 BFGS: 250 17:00:50 -69.298869 0.0197 BFGS: 251 17:00:50 -69.305836 0.0123 BFGS: 252 17:00:50 -69.305797 0.0111 BFGS: 253 17:00:50 -69.305882 0.0116 BFGS: 254 17:00:50 -69.305868 0.0109 BFGS: 255 17:00:50 -69.305883 0.0078 BFGS: 256 17:00:50 -69.305846 0.0124 BFGS: 257 17:00:51 -69.305869 0.0123 BFGS: 258 17:00:51 -69.305569 0.0137 BFGS: 259 17:00:51 -69.305810 0.0112 BFGS: 260 17:00:51 -69.302573 0.0251 BFGS: 261 17:00:51 -69.305810 0.0125 BFGS: 262 17:00:51 -69.305765 0.0112 BFGS: 263 17:00:51 -69.305884 0.0107 BFGS: 264 17:00:51 -69.302547 0.0242 BFGS: 265 17:00:51 -69.305774 0.0131 BFGS: 266 17:00:51 -69.305792 0.0109 BFGS: 267 17:00:51 -69.305871 0.0119 BFGS: 268 17:00:52 -69.305859 0.0108 BFGS: 269 17:00:52 -69.305886 0.0121 BFGS: 270 17:00:52 -69.305877 0.0109 BFGS: 271 17:00:52 -69.305884 0.0109 BFGS: 272 17:00:52 -69.302484 0.0242 BFGS: 273 17:00:52 -69.305759 0.0136 BFGS: 274 17:00:52 -69.305769 0.0112 BFGS: 275 17:00:52 -69.305870 0.0119 BFGS: 276 17:00:52 -69.305852 0.0109 BFGS: 277 17:00:52 -69.305885 0.0079 BFGS: 278 17:00:52 -69.305804 0.0131 BFGS: 279 17:00:52 -69.305853 0.0124 BFGS: 280 17:00:53 -69.305577 0.0135 BFGS: 281 17:00:53 -69.305825 0.0111 BFGS: 282 17:00:53 -69.302526 0.0249 BFGS: 283 17:00:53 -69.305803 0.0128 BFGS: 284 17:00:53 -69.305779 0.0110 BFGS: 285 17:00:53 -69.305885 0.0119 BFGS: 286 17:00:53 -69.305846 0.0110 BFGS: 287 17:00:53 -69.305876 0.0109 BFGS: 288 17:00:53 -69.302552 0.0232 BFGS: 289 17:00:53 -69.305782 0.0133 BFGS: 290 17:00:53 -69.305799 0.0108 BFGS: 291 17:00:54 -69.305873 0.0120 BFGS: 292 17:00:54 -69.305861 0.0109 BFGS: 293 17:00:54 -69.305888 0.0122 BFGS: 294 17:00:54 -69.305880 0.0109 BFGS: 295 17:00:54 -69.305886 0.0078 BFGS: 296 17:00:54 -69.305843 0.0128 BFGS: 297 17:00:54 -69.305868 0.0124 BFGS: 298 17:00:54 -69.305664 0.0130 BFGS: 299 17:00:54 -69.305841 0.0111 BFGS: 300 17:00:54 -69.302699 0.0216 BFGS: 301 17:00:54 -69.305831 0.0125 BFGS: 302 17:00:54 -69.305831 0.0107 BFGS: 303 17:00:55 -69.305886 0.0121 BFGS: 304 17:00:55 -69.305864 0.0109 BFGS: 305 17:00:55 -69.305885 0.0109 BFGS: 306 17:00:55 -69.302736 0.0204 BFGS: 307 17:00:55 -69.305816 0.0129 BFGS: 308 17:00:55 -69.305818 0.0110 BFGS: 309 17:00:55 -69.305875 0.0120 BFGS: 310 17:00:55 -69.305880 0.0107 BFGS: 311 17:00:55 -69.305885 0.0123 BFGS: 312 17:00:55 -69.305891 0.0124 BFGS: 313 17:00:55 -69.305502 0.0135 BFGS: 314 17:00:55 -69.305795 0.0114 BFGS: 315 17:00:56 -69.302600 0.0227 BFGS: 316 17:00:56 -69.305839 0.0122 BFGS: 317 17:00:56 -69.305799 0.0108 BFGS: 318 17:00:56 -69.305883 0.0107 BFGS: 319 17:00:56 -69.302583 0.0223 BFGS: 320 17:00:56 -69.305802 0.0128 BFGS: 321 17:00:56 -69.305799 0.0111 BFGS: 322 17:00:56 -69.305877 0.0119 BFGS: 323 17:00:56 -69.305872 0.0107 BFGS: 324 17:00:56 -69.305890 0.0122 BFGS: 325 17:00:56 -69.305886 0.0079 BFGS: 326 17:00:57 -69.305890 0.0077 BFGS: 327 17:00:57 -69.302815 0.0211 BFGS: 328 17:00:57 -69.305832 0.0129 BFGS: 329 17:00:57 -69.305838 0.0106 BFGS: 330 17:00:57 -69.305880 0.0121 BFGS: 331 17:00:57 -69.305884 0.0106 BFGS: 332 17:00:57 -69.305888 0.0121 BFGS: 333 17:00:57 -69.305892 0.0124 BFGS: 334 17:00:57 -69.305749 0.0118 BFGS: 335 17:00:57 -69.305850 0.0087 BFGS: 336 17:00:57 -69.302796 0.0242 BFGS: 337 17:00:57 -69.305852 0.0121 BFGS: 338 17:00:58 -69.305818 0.0100 BFGS: 339 17:00:58 -69.305892 0.0077 BFGS: 340 17:00:58 -69.302819 0.0237 BFGS: 341 17:00:58 -69.305835 0.0124 BFGS: 342 17:00:58 -69.305840 0.0097 BFGS: 343 17:00:58 -69.305883 0.0121 BFGS: 344 17:00:58 -69.305882 0.0081 BFGS: 345 17:00:58 -69.305891 0.0123 BFGS: 346 17:00:58 -69.305891 0.0078 BFGS: 347 17:00:58 -69.305893 0.0125 BFGS: 348 17:00:58 -69.305893 0.0077 BFGS: 349 17:00:58 -69.305894 0.0077 BFGS: 350 17:00:59 -69.305731 0.0256 BFGS: 351 17:00:59 -69.305849 0.0121 BFGS: 352 17:00:59 -69.305764 0.0170 BFGS: 353 17:00:59 -69.305886 0.0083 BFGS: 354 17:00:59 -69.298898 0.0279 BFGS: 355 17:00:59 -69.305861 0.0122 BFGS: 356 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0.0064 BFGS: 9903 17:09:39 -69.306014 0.0054 BFGS: 9904 17:09:39 -69.305896 0.0130 BFGS: 9905 17:09:39 -69.306008 0.0099 BFGS: 9906 17:09:39 -69.305767 0.0147 BFGS: 9907 17:09:39 -69.305939 0.0088 BFGS: 9908 17:09:39 -69.305888 0.0126 BFGS: 9909 17:09:39 -69.305996 0.0064 BFGS: 9910 17:09:39 -69.306014 0.0054 BFGS: 9911 17:09:39 -69.305898 0.0128 BFGS: 9912 17:09:39 -69.306009 0.0101 BFGS: 9913 17:09:39 -69.305962 0.0079 BFGS: 9914 17:09:39 -69.305995 0.0064 BFGS: 9915 17:09:39 -69.305899 0.0127 BFGS: 9916 17:09:39 -69.306013 0.0054 BFGS: 9917 17:09:39 -69.306011 0.0102 BFGS: 9918 17:09:39 -69.306016 0.0052 BFGS: 9919 17:09:39 -69.306017 0.0051 BFGS: 9920 17:09:39 -69.305889 0.0143 BFGS: 9921 17:09:39 -69.306000 0.0103 BFGS: 9922 17:09:39 -69.305761 0.0161 BFGS: 9923 17:09:39 -69.305939 0.0089 BFGS: 9924 17:09:39 -69.305883 0.0137 BFGS: 9925 17:09:39 -69.305996 0.0063 BFGS: 9926 17:09:39 -69.306014 0.0053 BFGS: 9927 17:09:39 -69.305891 0.0136 BFGS: 9928 17:09:39 -69.306007 0.0100 BFGS: 9929 17:09:39 -69.305760 0.0151 BFGS: 9930 17:09:39 -69.305937 0.0088 BFGS: 9931 17:09:39 -69.305884 0.0131 BFGS: 9932 17:09:39 -69.305995 0.0064 BFGS: 9933 17:09:39 -69.306014 0.0054 BFGS: 9934 17:09:39 -69.305893 0.0133 BFGS: 9935 17:09:39 -69.306008 0.0099 BFGS: 9936 17:09:39 -69.305761 0.0148 BFGS: 9937 17:09:39 -69.305937 0.0088 BFGS: 9938 17:09:39 -69.305886 0.0128 BFGS: 9939 17:09:39 -69.305995 0.0064 BFGS: 9940 17:09:39 -69.306013 0.0054 BFGS: 9941 17:09:39 -69.305895 0.0131 BFGS: 9942 17:09:39 -69.306009 0.0101 BFGS: 9943 17:09:39 -69.305961 0.0078 BFGS: 9944 17:09:39 -69.305995 0.0064 BFGS: 9945 17:09:39 -69.305897 0.0129 BFGS: 9946 17:09:39 -69.306013 0.0054 BFGS: 9947 17:09:39 -69.306010 0.0102 BFGS: 9948 17:09:39 -69.306015 0.0052 BFGS: 9949 17:09:39 -69.306017 0.0051 BFGS: 9950 17:09:39 -69.305887 0.0144 BFGS: 9951 17:09:39 -69.306000 0.0104 BFGS: 9952 17:09:39 -69.305756 0.0161 BFGS: 9953 17:09:39 -69.305937 0.0089 BFGS: 9954 17:09:39 -69.305882 0.0138 BFGS: 9955 17:09:39 -69.305995 0.0063 BFGS: 9956 17:09:39 -69.306014 0.0053 BFGS: 9957 17:09:39 -69.305890 0.0138 BFGS: 9958 17:09:39 -69.306008 0.0100 BFGS: 9959 17:09:39 -69.305756 0.0153 BFGS: 9960 17:09:39 -69.305936 0.0088 BFGS: 9961 17:09:39 -69.305883 0.0133 BFGS: 9962 17:09:40 -69.305995 0.0063 BFGS: 9963 17:09:40 -69.306013 0.0054 BFGS: 9964 17:09:40 -69.305892 0.0135 BFGS: 9965 17:09:40 -69.306009 0.0099 BFGS: 9966 17:09:40 -69.305757 0.0149 BFGS: 9967 17:09:40 -69.305936 0.0088 BFGS: 9968 17:09:40 -69.305885 0.0130 BFGS: 9969 17:09:40 -69.305995 0.0064 BFGS: 9970 17:09:40 -69.306013 0.0054 BFGS: 9971 17:09:40 -69.305894 0.0133 BFGS: 9972 17:09:40 -69.306009 0.0101 BFGS: 9973 17:09:40 -69.305961 0.0078 BFGS: 9974 17:09:40 -69.305994 0.0064 BFGS: 9975 17:09:40 -69.305895 0.0131 BFGS: 9976 17:09:40 -69.306012 0.0054 BFGS: 9977 17:09:40 -69.306011 0.0102 BFGS: 9978 17:09:40 -69.306015 0.0052 BFGS: 9979 17:09:40 -69.306017 0.0051 BFGS: 9980 17:09:40 -69.305887 0.0145 BFGS: 9981 17:09:40 -69.306000 0.0105 BFGS: 9982 17:09:40 -69.305753 0.0162 BFGS: 9983 17:09:40 -69.305936 0.0089 BFGS: 9984 17:09:40 -69.305882 0.0139 BFGS: 9985 17:09:40 -69.305995 0.0063 BFGS: 9986 17:09:40 -69.306013 0.0053 BFGS: 9987 17:09:40 -69.305889 0.0139 BFGS: 9988 17:09:40 -69.306008 0.0101 BFGS: 9989 17:09:40 -69.305753 0.0153 BFGS: 9990 17:09:40 -69.305935 0.0088 BFGS: 9991 17:09:40 -69.305883 0.0134 BFGS: 9992 17:09:40 -69.305994 0.0063 BFGS: 9993 17:09:40 -69.306013 0.0054 BFGS: 9994 17:09:40 -69.305891 0.0136 BFGS: 9995 17:09:40 -69.306009 0.0102 BFGS: 9996 17:09:40 -69.305960 0.0078 BFGS: 9997 17:09:40 -69.305994 0.0063 BFGS: 9998 17:09:40 -69.305893 0.0134 BFGS: 9999 17:09:40 -69.306012 0.0054 BFGS: 10000 17:09:40 -69.306010 0.0103 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.008799764509922314 eV/Angstrom Maximum stress component: 0.0003940007414918599 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'] basis = [[0.00000000e+00 0.00000000e+00 2.35819560e-01] [5.00000000e-01 5.00000000e-01 2.64180440e-01] [4.69561542e-35 0.00000000e+00 7.64180440e-01] [5.00000000e-01 5.00000000e-01 7.35819560e-01] [7.35558728e-01 2.96107190e-01 1.55738308e-35] [2.64441272e-01 7.03892810e-01 0.00000000e+00] [7.64441272e-01 7.96107190e-01 5.00000000e-01] [2.35558728e-01 2.03892810e-01 5.00000000e-01] [2.86605093e-01 1.39585691e-01 1.53108974e-01] [7.13394907e-01 8.60414309e-01 1.53108974e-01] [2.13394907e-01 6.39585691e-01 3.46891026e-01] [7.86605093e-01 3.60414309e-01 3.46891026e-01] [7.13394907e-01 8.60414309e-01 8.46891026e-01] [2.86605093e-01 1.39585691e-01 8.46891026e-01] [7.86605093e-01 3.60414309e-01 6.53108974e-01] [2.13394907e-01 6.39585691e-01 6.53108974e-01] [1.88202708e-02 3.34166611e-01 1.18034776e-01] [9.81179729e-01 6.65833389e-01 1.18034776e-01] [4.81179729e-01 8.34166611e-01 3.81965224e-01] [5.18820271e-01 1.65833389e-01 3.81965224e-01] [9.81179729e-01 6.65833389e-01 8.81965224e-01] [1.88202708e-02 3.34166611e-01 8.81965224e-01] [5.18820271e-01 1.65833389e-01 6.18034776e-01] [4.81179729e-01 8.34166611e-01 6.18034776e-01]] cellpar = Cell([[4.210013481965861, 5.0883858000254e-35, 0.0], [1.059083846945357e-34, 9.377746130277618, 0.0], [0.0, 0.0, 15.199010546773293]]) forces = [[ 0. 0. -0.0007982 ] [ 0. 0. 0.0007982 ] [ 0. 0. 0.0007982 ] [ 0. 0. -0.0007982 ] [ 0.00293617 0.00145423 0. ] [-0.00293617 -0.00145423 0. ] [-0.00293617 0.00145423 0. ] [ 0.00293617 -0.00145423 0. ] [ 0.00109109 -0.00197771 -0.00526829] [-0.00109109 0.00197771 -0.00526829] [-0.00109109 -0.00197771 0.00526829] [ 0.00109109 0.00197771 0.00526829] [-0.00109109 0.00197771 0.00526829] [ 0.00109109 -0.00197771 0.00526829] [ 0.00109109 0.00197771 -0.00526829] [-0.00109109 -0.00197771 -0.00526829] [ 0.00423107 -0.00116134 -0.00879976] [-0.00423107 0.00116134 -0.00879976] [-0.00423107 -0.00116134 0.00879976] [ 0.00423107 0.00116134 0.00879976] [-0.00423107 0.00116134 0.00879976] [ 0.00423107 -0.00116134 0.00879976] [ 0.00423107 0.00116134 -0.00879976] [-0.00423107 -0.00116134 -0.00879976]] stress = [-1.29801060e-04 8.29065078e-05 -3.94000741e-04 0.00000000e+00 0.00000000e+00 -3.19696918e-31] energy per atom = -2.8005091637214563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0