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 17:10:17 -62.142423 2.469087 BFGS: 1 17:10:17 -64.338886 2.611544 BFGS: 2 17:10:17 -67.847779 1.145970 BFGS: 3 17:10:18 -64.687230 4.407944 BFGS: 4 17:10:18 -67.672192 3.164372 BFGS: 5 17:10:18 -65.274085 2.869946 BFGS: 6 17:10:18 -66.779999 3.576386 BFGS: 7 17:10:19 -65.547058 4.447375 BFGS: 8 17:10:19 -67.573516 3.790966 BFGS: 9 17:10:19 -66.867867 2.762887 BFGS: 10 17:10:20 -67.460702 2.202803 BFGS: 11 17:10:20 -65.980692 4.388288 BFGS: 12 17:10:20 -67.902660 1.942955 BFGS: 13 17:10:20 -67.851695 2.565359 BFGS: 14 17:10:21 -67.940438 1.964978 BFGS: 15 17:10:21 -67.996552 1.229898 BFGS: 16 17:10:21 -68.034220 0.559744 BFGS: 17 17:10:21 -68.049754 0.198668 BFGS: 18 17:10:21 -68.084958 0.891671 BFGS: 19 17:10:22 -68.138928 1.450308 BFGS: 20 17:10:22 -68.186800 1.269781 BFGS: 21 17:10:22 -68.217048 0.559189 BFGS: 22 17:10:22 -68.235674 0.342274 BFGS: 23 17:10:22 -68.252166 0.604805 BFGS: 24 17:10:22 -68.275213 0.678265 BFGS: 25 17:10:22 -68.288654 0.430256 BFGS: 26 17:10:23 -68.292041 0.148359 BFGS: 27 17:10:23 -68.293096 0.109542 BFGS: 28 17:10:23 -68.293848 0.151629 BFGS: 29 17:10:23 -68.296544 0.284998 BFGS: 30 17:10:24 -68.302531 0.517591 BFGS: 31 17:10:25 -68.312091 0.702774 BFGS: 32 17:10:25 -68.322128 0.799535 BFGS: 33 17:10:25 -68.332489 0.857737 BFGS: 34 17:10:26 -68.343183 0.892630 BFGS: 35 17:10:26 -68.354132 0.909476 BFGS: 36 17:10:27 -68.365220 0.916147 BFGS: 37 17:10:27 -68.376327 0.914720 BFGS: 38 17:10:27 -68.387402 0.906982 BFGS: 39 17:10:28 -68.398416 0.894816 BFGS: 40 17:10:28 -68.409354 0.879424 BFGS: 41 17:10:28 -68.420211 0.861784 BFGS: 42 17:10:28 -68.430985 0.842706 BFGS: 43 17:10:28 -68.441678 0.822876 BFGS: 44 17:10:28 -68.452296 0.802862 BFGS: 45 17:10:28 -68.462847 0.782808 BFGS: 46 17:10:28 -68.473330 0.762798 BFGS: 47 17:10:28 -68.483734 0.744650 BFGS: 48 17:10:28 -68.494073 0.727873 BFGS: 49 17:10:28 -68.504326 0.710578 BFGS: 50 17:10:29 -68.514466 0.702704 BFGS: 51 17:10:29 -68.524567 0.693619 BFGS: 52 17:10:30 -68.534638 0.693686 BFGS: 53 17:10:30 -68.544618 0.696398 BFGS: 54 17:10:30 -68.554547 0.695019 BFGS: 55 17:10:31 -68.564225 0.701336 BFGS: 56 17:10:31 -68.573883 0.702218 BFGS: 57 17:10:31 -68.583362 0.702736 BFGS: 58 17:10:31 -68.592339 0.694181 BFGS: 59 17:10:31 -68.600009 0.615728 BFGS: 60 17:10:31 -68.606106 0.499190 BFGS: 61 17:10:31 -68.610507 0.440223 BFGS: 62 17:10:32 -68.613287 0.376412 BFGS: 63 17:10:32 -68.615596 0.335558 BFGS: 64 17:10:32 -68.623518 0.293905 BFGS: 65 17:10:32 -68.633497 0.291900 BFGS: 66 17:10:32 -68.652873 0.423138 BFGS: 67 17:10:32 -68.667884 0.449656 BFGS: 68 17:10:33 -68.685642 0.480557 BFGS: 69 17:10:33 -68.712498 0.559920 BFGS: 70 17:10:33 -68.731083 0.512111 BFGS: 71 17:10:33 -68.751446 0.470593 BFGS: 72 17:10:33 -68.768799 0.384602 BFGS: 73 17:10:33 -68.783540 0.312962 BFGS: 74 17:10:33 -68.797111 0.210911 BFGS: 75 17:10:33 -68.810276 0.180298 BFGS: 76 17:10:34 -68.823792 0.222647 BFGS: 77 17:10:34 -68.838270 0.295146 BFGS: 78 17:10:35 -68.854108 0.356326 BFGS: 79 17:10:35 -68.868389 0.395823 BFGS: 80 17:10:35 -68.878811 0.346544 BFGS: 81 17:10:35 -68.884484 0.227212 BFGS: 82 17:10:35 -68.887590 0.147249 BFGS: 83 17:10:35 -68.888589 0.128654 BFGS: 84 17:10:35 -68.889339 0.131139 BFGS: 85 17:10:36 -68.890979 0.132871 BFGS: 86 17:10:36 -68.893143 0.138556 BFGS: 87 17:10:36 -68.895502 0.147265 BFGS: 88 17:10:36 -68.898219 0.150677 BFGS: 89 17:10:36 -68.901427 0.156215 BFGS: 90 17:10:36 -68.904892 0.166216 BFGS: 91 17:10:36 -68.908695 0.177156 BFGS: 92 17:10:37 -68.904819 0.193804 BFGS: 93 17:10:37 -68.911393 0.206543 BFGS: 94 17:10:37 -68.916809 0.203066 BFGS: 95 17:10:37 -68.923418 0.187341 BFGS: 96 17:10:37 -68.929088 0.191744 BFGS: 97 17:10:37 -68.934734 0.204196 BFGS: 98 17:10:37 -68.940368 0.217648 BFGS: 99 17:10:37 -68.945996 0.231169 BFGS: 100 17:10:37 -68.951628 0.243895 BFGS: 101 17:10:37 -68.957385 0.252425 BFGS: 102 17:10:37 -68.962795 0.270447 BFGS: 103 17:10:37 -68.965667 0.271882 BFGS: 104 17:10:38 -68.971705 0.258732 BFGS: 105 17:10:38 -68.977501 0.253812 BFGS: 106 17:10:38 -68.978785 0.249061 BFGS: 107 17:10:38 -68.988272 0.224150 BFGS: 108 17:10:38 -68.993658 0.237099 BFGS: 109 17:10:38 -68.998943 0.235775 BFGS: 110 17:10:38 -69.003936 0.246993 BFGS: 111 17:10:38 -69.008641 0.266880 BFGS: 112 17:10:38 -69.012955 0.282751 BFGS: 113 17:10:38 -69.017023 0.307631 BFGS: 114 17:10:38 -69.020759 0.324316 BFGS: 115 17:10:39 -69.024495 0.340995 BFGS: 116 17:10:39 -69.028300 0.353856 BFGS: 117 17:10:39 -69.032955 0.369657 BFGS: 118 17:10:39 -69.039217 0.371274 BFGS: 119 17:10:39 -69.043683 0.356915 BFGS: 120 17:10:39 -69.059818 0.453305 BFGS: 121 17:10:39 -69.069059 0.514754 BFGS: 122 17:10:39 -69.087757 0.582615 BFGS: 123 17:10:39 -69.100191 0.574751 BFGS: 124 17:10:39 -69.109369 0.548730 BFGS: 125 17:10:40 -69.117686 0.538756 BFGS: 126 17:10:40 -69.125689 0.530345 BFGS: 127 17:10:40 -69.133513 0.522625 BFGS: 128 17:10:40 -69.141221 0.515092 BFGS: 129 17:10:40 -69.148834 0.507253 BFGS: 130 17:10:40 -69.157106 0.504891 BFGS: 131 17:10:40 -69.168483 0.511570 BFGS: 132 17:10:40 -69.179239 0.485349 BFGS: 133 17:10:40 -69.185682 0.454631 BFGS: 134 17:10:40 -69.199073 0.435878 BFGS: 135 17:10:40 -69.204472 0.415309 BFGS: 136 17:10:41 -69.213197 0.401206 BFGS: 137 17:10:41 -69.221615 0.385049 BFGS: 138 17:10:41 -69.228878 0.375408 BFGS: 139 17:10:41 -69.236911 0.341731 BFGS: 140 17:10:41 -69.244386 0.327807 BFGS: 141 17:10:41 -69.251555 0.315925 BFGS: 142 17:10:41 -69.260628 0.308826 BFGS: 143 17:10:41 -69.266986 0.263773 BFGS: 144 17:10:41 -69.272781 0.246927 BFGS: 145 17:10:41 -69.274507 0.241526 BFGS: 146 17:10:41 -69.282320 0.219822 BFGS: 147 17:10:41 -69.286448 0.192654 BFGS: 148 17:10:41 -69.290725 0.132278 BFGS: 149 17:10:41 -69.293783 0.105208 BFGS: 150 17:10:41 -69.294665 0.084334 BFGS: 151 17:10:41 -69.307168 0.061171 BFGS: 152 17:10:41 -69.307779 0.028870 BFGS: 153 17:10:41 -69.296449 0.053632 BFGS: 154 17:10:42 -69.298302 0.067683 BFGS: 155 17:10:42 -69.298401 0.034478 BFGS: 156 17:10:42 -69.299864 0.058370 BFGS: 157 17:10:42 -69.299988 0.034610 BFGS: 158 17:10:42 -69.309537 0.018718 BFGS: 159 17:10:42 -69.300235 0.022651 BFGS: 160 17:10:42 -69.300323 0.014852 BFGS: 161 17:10:42 -69.300515 0.026276 BFGS: 162 17:10:42 -69.300668 0.034812 BFGS: 163 17:10:42 -69.300806 0.027282 BFGS: 164 17:10:43 -69.300855 0.015027 BFGS: 165 17:10:43 -69.300884 0.017910 BFGS: 166 17:10:43 -69.300914 0.017038 BFGS: 167 17:10:43 -69.300932 0.014668 BFGS: 168 17:10:43 -69.300939 0.011454 BFGS: 169 17:10:44 -69.300945 0.009338 BFGS: 170 17:10:44 -69.300956 0.013675 BFGS: 171 17:10:44 -69.300978 0.018952 BFGS: 172 17:10:44 -69.307569 0.036310 BFGS: 173 17:10:45 -69.301053 0.042018 BFGS: 174 17:10:45 -69.301123 0.031047 BFGS: 175 17:10:45 -69.299989 0.022480 BFGS: 176 17:10:45 -69.305247 0.055336 BFGS: 177 17:10:45 -69.300792 0.069610 BFGS: 178 17:10:45 -69.299346 0.141186 BFGS: 179 17:10:45 -69.300144 0.025316 BFGS: 180 17:10:45 -69.300603 0.023979 BFGS: 181 17:10:45 -69.305496 0.055992 BFGS: 182 17:10:45 -69.305738 0.027799 BFGS: 183 17:10:46 -69.305815 0.019396 BFGS: 184 17:10:46 -69.305804 0.013928 BFGS: 185 17:10:46 -69.305817 0.007855 BFGS: 186 17:10:46 -69.305820 0.010505 BFGS: 187 17:10:46 -69.305859 0.013954 BFGS: 188 17:10:46 -69.305863 0.011980 BFGS: 189 17:10:46 -69.305829 0.011092 BFGS: 190 17:10:46 -69.305861 0.007801 BFGS: 191 17:10:46 -69.300879 0.023772 BFGS: 192 17:10:46 -69.305854 0.012210 BFGS: 193 17:10:46 -69.305859 0.011118 BFGS: 194 17:10:46 -69.305869 0.012097 BFGS: 195 17:10:46 -69.305878 0.012164 BFGS: 196 17:10:47 -69.305166 0.016420 BFGS: 197 17:10:47 -69.305732 0.010955 BFGS: 198 17:10:47 -69.301061 0.023622 BFGS: 199 17:10:47 -69.305747 0.011912 BFGS: 200 17:10:47 -69.305609 0.011747 BFGS: 201 17:10:47 -69.305865 0.010744 BFGS: 202 17:10:47 -69.300898 0.030637 BFGS: 203 17:10:47 -69.298813 0.018313 BFGS: 204 17:10:47 -69.303933 0.026754 BFGS: 205 17:10:47 -69.305474 0.011572 BFGS: 206 17:10:47 -69.300779 0.048807 BFGS: 207 17:10:47 -69.305776 0.012360 BFGS: 208 17:10:47 -69.305560 0.011195 BFGS: 209 17:10:47 -69.305870 0.007662 BFGS: 210 17:10:47 -69.298870 0.019633 BFGS: 211 17:10:47 -69.305840 0.011980 BFGS: 212 17:10:48 -69.305764 0.010963 BFGS: 213 17:10:48 -69.305885 0.007486 BFGS: 214 17:10:48 -69.305764 0.013841 BFGS: 215 17:10:48 -69.305845 0.011981 BFGS: 216 17:10:48 -69.305366 0.012989 BFGS: 217 17:10:48 -69.305796 0.010667 BFGS: 218 17:10:48 -69.302072 0.036569 BFGS: 219 17:10:49 -69.305735 0.013566 BFGS: 220 17:10:49 -69.305636 0.011078 BFGS: 221 17:10:49 -69.305876 0.007562 BFGS: 222 17:10:49 -69.298860 0.019340 BFGS: 223 17:10:49 -69.305828 0.012285 BFGS: 224 17:10:49 -69.305788 0.010665 BFGS: 225 17:10:49 -69.305875 0.010999 BFGS: 226 17:10:49 -69.302084 0.036154 BFGS: 227 17:10:49 -69.305678 0.014045 BFGS: 228 17:10:49 -69.305648 0.012253 BFGS: 229 17:10:50 -69.305860 0.011745 BFGS: 230 17:10:50 -69.305819 0.010969 BFGS: 231 17:10:50 -69.305875 0.007804 BFGS: 232 17:10:50 -69.305808 0.013810 BFGS: 233 17:10:50 -69.305854 0.012336 BFGS: 234 17:10:50 -69.305454 0.014042 BFGS: 235 17:10:50 -69.305819 0.010481 BFGS: 236 17:10:50 -69.302328 0.030369 BFGS: 237 17:10:50 -69.305767 0.013305 BFGS: 238 17:10:50 -69.305686 0.011512 BFGS: 239 17:10:50 -69.305884 0.011373 BFGS: 240 17:10:51 -69.305842 0.011037 BFGS: 241 17:10:51 -69.305873 0.007981 BFGS: 242 17:10:51 -69.305830 0.012821 BFGS: 243 17:10:51 -69.305864 0.012210 BFGS: 244 17:10:51 -69.305493 0.013658 BFGS: 245 17:10:51 -69.305826 0.010481 BFGS: 246 17:10:51 -69.302416 0.027411 BFGS: 247 17:10:51 -69.305789 0.013028 BFGS: 248 17:10:51 -69.305729 0.011213 BFGS: 249 17:10:52 -69.305885 0.007581 BFGS: 250 17:10:52 -69.298869 0.019710 BFGS: 251 17:10:52 -69.305837 0.012278 BFGS: 252 17:10:52 -69.305797 0.011106 BFGS: 253 17:10:52 -69.305882 0.011573 BFGS: 254 17:10:52 -69.305868 0.010905 BFGS: 255 17:10:52 -69.305883 0.007798 BFGS: 256 17:10:52 -69.305846 0.012403 BFGS: 257 17:10:53 -69.305869 0.012255 BFGS: 258 17:10:53 -69.305569 0.013717 BFGS: 259 17:10:53 -69.305810 0.011178 BFGS: 260 17:10:53 -69.302573 0.025121 BFGS: 261 17:10:53 -69.305810 0.012525 BFGS: 262 17:10:54 -69.305764 0.011162 BFGS: 263 17:10:54 -69.305884 0.010739 BFGS: 264 17:10:54 -69.302547 0.024257 BFGS: 265 17:10:54 -69.305774 0.013088 BFGS: 266 17:10:54 -69.305792 0.010925 BFGS: 267 17:10:54 -69.305871 0.011934 BFGS: 268 17:10:54 -69.305858 0.010841 BFGS: 269 17:10:54 -69.305887 0.012127 BFGS: 270 17:10:54 -69.305877 0.010916 BFGS: 271 17:10:54 -69.305884 0.010902 BFGS: 272 17:10:54 -69.302484 0.024230 BFGS: 273 17:10:54 -69.305759 0.013623 BFGS: 274 17:10:55 -69.305769 0.011164 BFGS: 275 17:10:55 -69.305871 0.011916 BFGS: 276 17:10:55 -69.305852 0.010890 BFGS: 277 17:10:55 -69.305885 0.007864 BFGS: 278 17:10:55 -69.305805 0.013106 BFGS: 279 17:10:55 -69.305854 0.012387 BFGS: 280 17:10:55 -69.305577 0.013518 BFGS: 281 17:10:55 -69.305825 0.011111 BFGS: 282 17:10:55 -69.302526 0.024950 BFGS: 283 17:10:55 -69.305803 0.012801 BFGS: 284 17:10:55 -69.305779 0.011043 BFGS: 285 17:10:55 -69.305885 0.011896 BFGS: 286 17:10:56 -69.305846 0.010970 BFGS: 287 17:10:56 -69.305876 0.010860 BFGS: 288 17:10:56 -69.302551 0.023199 BFGS: 289 17:10:56 -69.305782 0.013276 BFGS: 290 17:10:56 -69.305798 0.010821 BFGS: 291 17:10:56 -69.305873 0.011981 BFGS: 292 17:10:56 -69.305861 0.010854 BFGS: 293 17:10:56 -69.305888 0.012191 BFGS: 294 17:10:56 -69.305879 0.010886 BFGS: 295 17:10:56 -69.305886 0.007813 BFGS: 296 17:10:56 -69.305843 0.012783 BFGS: 297 17:10:57 -69.305869 0.012405 BFGS: 298 17:10:57 -69.305664 0.013028 BFGS: 299 17:10:57 -69.305841 0.011116 BFGS: 300 17:10:57 -69.302699 0.021608 BFGS: 301 17:10:57 -69.305831 0.012533 BFGS: 302 17:10:57 -69.305830 0.010712 BFGS: 303 17:10:57 -69.305886 0.012066 BFGS: 304 17:10:57 -69.305864 0.010951 BFGS: 305 17:10:57 -69.305884 0.010869 BFGS: 306 17:10:58 -69.302736 0.020370 BFGS: 307 17:10:58 -69.305816 0.012904 BFGS: 308 17:10:58 -69.305818 0.011031 BFGS: 309 17:10:58 -69.305875 0.012036 BFGS: 310 17:10:58 -69.305880 0.010713 BFGS: 311 17:10:58 -69.305885 0.012289 BFGS: 312 17:10:58 -69.305891 0.012365 BFGS: 313 17:10:58 -69.305484 0.013693 BFGS: 314 17:10:58 -69.305793 0.011381 BFGS: 315 17:10:58 -69.302601 0.022721 BFGS: 316 17:10:58 -69.305840 0.012173 BFGS: 317 17:10:58 -69.305798 0.010757 BFGS: 318 17:10:58 -69.305883 0.010746 BFGS: 319 17:10:58 -69.302583 0.022323 BFGS: 320 17:10:58 -69.305803 0.012816 BFGS: 321 17:10:58 -69.305799 0.011059 BFGS: 322 17:10:58 -69.305878 0.011918 BFGS: 323 17:10:58 -69.305872 0.010712 BFGS: 324 17:10:58 -69.305890 0.012234 BFGS: 325 17:10:58 -69.305886 0.007858 BFGS: 326 17:10:59 -69.305890 0.007670 BFGS: 327 17:10:59 -69.302815 0.021106 BFGS: 328 17:10:59 -69.305832 0.012901 BFGS: 329 17:10:59 -69.305838 0.010623 BFGS: 330 17:10:59 -69.305880 0.012104 BFGS: 331 17:10:59 -69.305884 0.010626 BFGS: 332 17:10:59 -69.305888 0.012069 BFGS: 333 17:10:59 -69.305893 0.012433 BFGS: 334 17:10:59 -69.305747 0.011792 BFGS: 335 17:10:59 -69.305850 0.008667 BFGS: 336 17:10:59 -69.302796 0.024201 BFGS: 337 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17:14:49 -69.305980 0.011570 BFGS: 9926 17:14:49 -69.299137 0.018043 BFGS: 9927 17:14:49 -69.305981 0.006479 BFGS: 9928 17:14:49 -69.305980 0.009819 BFGS: 9929 17:14:49 -69.305982 0.006477 BFGS: 9930 17:14:49 -69.305982 0.006475 BFGS: 9931 17:14:49 -69.299064 0.019270 BFGS: 9932 17:14:49 -69.305976 0.009756 BFGS: 9933 17:14:49 -69.305965 0.012228 BFGS: 9934 17:14:49 -69.305972 0.011938 BFGS: 9935 17:14:49 -69.299066 0.019173 BFGS: 9936 17:14:49 -69.305978 0.011644 BFGS: 9937 17:14:49 -69.305982 0.006504 BFGS: 9938 17:14:49 -69.299152 0.018052 BFGS: 9939 17:14:49 -69.305980 0.009906 BFGS: 9940 17:14:49 -69.305973 0.011871 BFGS: 9941 17:14:49 -69.305976 0.011725 BFGS: 9942 17:14:49 -69.299052 0.019064 BFGS: 9943 17:14:49 -69.305981 0.011491 BFGS: 9944 17:14:49 -69.305977 0.009896 BFGS: 9945 17:14:49 -69.305981 0.006486 BFGS: 9946 17:14:49 -69.305982 0.006469 BFGS: 9947 17:14:49 -69.301003 0.016205 BFGS: 9948 17:14:49 -69.305971 0.009861 BFGS: 9949 17:14:49 -69.305949 0.012477 BFGS: 9950 17:14:49 -69.305965 0.012124 BFGS: 9951 17:14:49 -69.301015 0.016018 BFGS: 9952 17:14:49 -69.305975 0.011725 BFGS: 9953 17:14:49 -69.305982 0.006458 BFGS: 9954 17:14:49 -69.299113 0.018392 BFGS: 9955 17:14:49 -69.305978 0.010014 BFGS: 9956 17:14:49 -69.305968 0.011959 BFGS: 9957 17:14:49 -69.305974 0.011783 BFGS: 9958 17:14:49 -69.301005 0.015855 BFGS: 9959 17:14:49 -69.305981 0.011472 BFGS: 9960 17:14:49 -69.305972 0.009992 BFGS: 9961 17:14:49 -69.305982 0.006450 BFGS: 9962 17:14:49 -69.305981 0.010101 BFGS: 9963 17:14:49 -69.305982 0.006445 BFGS: 9964 17:14:49 -69.305982 0.010125 BFGS: 9965 17:14:50 -69.305982 0.006443 BFGS: 9966 17:14:50 -69.305982 0.006442 BFGS: 9967 17:14:50 -69.305968 0.011496 BFGS: 9968 17:14:50 -69.305979 0.010491 BFGS: 9969 17:14:50 -69.305963 0.011871 BFGS: 9970 17:14:50 -69.305978 0.006769 BFGS: 9971 17:14:50 -69.305970 0.011432 BFGS: 9972 17:14:50 -69.305982 0.006441 BFGS: 9973 17:14:50 -69.305980 0.010486 BFGS: 9974 17:14:50 -69.305982 0.010273 BFGS: 9975 17:14:50 -69.305960 0.011912 BFGS: 9976 17:14:50 -69.305976 0.011599 BFGS: 9977 17:14:50 -69.305968 0.011685 BFGS: 9978 17:14:50 -69.305982 0.006459 BFGS: 9979 17:14:50 -69.305981 0.010509 BFGS: 9980 17:14:50 -69.305982 0.006414 BFGS: 9981 17:14:50 -69.305982 0.010347 BFGS: 9982 17:14:50 -69.305983 0.006406 BFGS: 9983 17:14:50 -69.305983 0.010329 BFGS: 9984 17:14:50 -69.305983 0.006405 BFGS: 9985 17:14:50 -69.305983 0.006404 BFGS: 9986 17:14:50 -69.305982 0.011244 BFGS: 9987 17:14:50 -69.305982 0.010609 BFGS: 9988 17:14:50 -69.305982 0.006443 BFGS: 9989 17:14:50 -69.305983 0.006408 BFGS: 9990 17:14:50 -69.305982 0.011267 BFGS: 9991 17:14:50 -69.305983 0.010603 BFGS: 9992 17:14:50 -69.305982 0.006460 BFGS: 9993 17:14:50 -69.305983 0.006411 BFGS: 9994 17:14:50 -69.305982 0.011286 BFGS: 9995 17:14:50 -69.305983 0.010590 BFGS: 9996 17:14:50 -69.305981 0.006483 BFGS: 9997 17:14:50 -69.305982 0.006416 BFGS: 9998 17:14:50 -69.305982 0.011303 BFGS: 9999 17:14:50 -69.305983 0.006414 BFGS: 10000 17:14:50 -69.305983 0.010724 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.012260175440865023 eV/Angstrom Maximum stress component: 0.00017596917295728233 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 3.76134344e-32 2.35767399e-01] [5.00000000e-01 5.00000000e-01 2.64232601e-01] [0.00000000e+00 0.00000000e+00 7.64232601e-01] [5.00000000e-01 5.00000000e-01 7.35767399e-01] [7.35521360e-01 2.96283668e-01 0.00000000e+00] [2.64478640e-01 7.03716332e-01 0.00000000e+00] [7.64478640e-01 7.96283668e-01 5.00000000e-01] [2.35521360e-01 2.03716332e-01 5.00000000e-01] [2.86607611e-01 1.39557635e-01 1.53024477e-01] [7.13392389e-01 8.60442365e-01 1.53024477e-01] [2.13392389e-01 6.39557635e-01 3.46975523e-01] [7.86607611e-01 3.60442365e-01 3.46975523e-01] [7.13392389e-01 8.60442365e-01 8.46975523e-01] [2.86607611e-01 1.39557635e-01 8.46975523e-01] [7.86607611e-01 3.60442365e-01 6.53024477e-01] [2.13392389e-01 6.39557635e-01 6.53024477e-01] [1.88705141e-02 3.34180982e-01 1.18068267e-01] [9.81129486e-01 6.65819018e-01 1.18068267e-01] [4.81129486e-01 8.34180982e-01 3.81931733e-01] [5.18870514e-01 1.65819018e-01 3.81931733e-01] [9.81129486e-01 6.65819018e-01 8.81931733e-01] [1.88705141e-02 3.34180982e-01 8.81931733e-01] [5.18870514e-01 1.65819018e-01 6.18068267e-01] [4.81129486e-01 8.34180982e-01 6.18068267e-01]] cellpar = Cell([[4.209637822643236, -1.2529382822315454e-34, 0.0], [-9.692783553535092e-35, 9.379287451747883, 0.0], [0.0, 0.0, 15.196045835963195]]) forces = [[-1.32832748e-29 3.95357611e-64 -9.99099045e-04] [-1.32832748e-29 3.95357611e-64 9.99099045e-04] [ 1.32832748e-29 -3.95357611e-64 9.99099045e-04] [ 6.64163741e-30 1.84973830e-30 -9.99099045e-04] [ 8.31457889e-04 1.88239481e-03 0.00000000e+00] [-8.31457889e-04 -1.88239481e-03 0.00000000e+00] [-8.31457889e-04 1.88239481e-03 0.00000000e+00] [ 8.31457889e-04 -1.88239481e-03 0.00000000e+00] [ 1.22601754e-02 3.24379731e-03 4.21399850e-03] [-1.22601754e-02 -3.24379731e-03 4.21399850e-03] [-1.22601754e-02 3.24379731e-03 -4.21399850e-03] [ 1.22601754e-02 -3.24379731e-03 -4.21399850e-03] [-1.22601754e-02 -3.24379731e-03 -4.21399850e-03] [ 1.22601754e-02 3.24379731e-03 -4.21399850e-03] [ 1.22601754e-02 -3.24379731e-03 4.21399850e-03] [-1.22601754e-02 3.24379731e-03 4.21399850e-03] [-6.29289119e-03 -3.60995983e-03 1.67955790e-03] [ 6.29289119e-03 3.60995983e-03 1.67955790e-03] [ 6.29289119e-03 -3.60995983e-03 -1.67955790e-03] [-6.29289119e-03 3.60995983e-03 -1.67955790e-03] [ 6.29289119e-03 3.60995983e-03 -1.67955790e-03] [-6.29289119e-03 -3.60995983e-03 -1.67955790e-03] [-6.29289119e-03 3.60995983e-03 1.67955790e-03] [ 6.29289119e-03 -3.60995983e-03 1.67955790e-03]] stress = [1.75969173e-04 1.13337992e-04 1.08113158e-06 0.00000000e+00 0.00000000e+00 1.27869164e-30] energy per atom = -2.8005080110832012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0