element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC4_oP24_62_c_c_2cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2047', '0.68020769', '0.85680159', '0.56180741', '0.81904063', '0.68227236', '0.33021049', '0.40676578', '0.9173009', '0.69640937', '0.95464844', '0.42629798', '0.53594486', '0.30220817'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O', 'O', 'O'] representative atom coordinates = [[0.56180741 0.25 0.81904063] [0.68227236 0.25 0.33021049] [0.40676578 0.25 0.9173009 ] [0.69640937 0.25 0.95464844] [0.42629798 0.53594486 0.30220817]] spacegroup = 62 cell = [[8.2047, 0, 0], [0, 5.5809, 0], [0, 0, 7.0298]] ========================================= Step Time Energy fmax BFGS: 0 11:13:33 87.391134 14.6769 BFGS: 1 11:13:33 76.131465 13.7890 BFGS: 2 11:13:33 65.811557 12.7490 BFGS: 3 11:13:33 56.546397 11.7785 BFGS: 4 11:13:33 48.409885 10.5693 BFGS: 5 11:13:33 41.380417 9.4921 BFGS: 6 11:13:33 35.271076 8.5000 BFGS: 7 11:13:33 29.867867 7.5490 BFGS: 8 11:13:33 24.848745 6.6114 BFGS: 9 11:13:33 20.202275 5.7715 BFGS: 10 11:13:33 15.966346 5.3600 BFGS: 11 11:13:33 12.107718 5.1715 BFGS: 12 11:13:33 8.393200 4.8663 BFGS: 13 11:13:33 4.827842 4.9120 BFGS: 14 11:13:33 1.479587 4.9280 BFGS: 15 11:13:33 -1.668031 4.7814 BFGS: 16 11:13:33 -4.532990 4.4162 BFGS: 17 11:13:33 -6.960363 3.9648 BFGS: 18 11:13:33 -8.922649 3.4627 BFGS: 19 11:13:34 -10.544374 3.0014 BFGS: 20 11:13:34 -11.913016 2.8546 BFGS: 21 11:13:34 -13.286777 3.6961 BFGS: 22 11:13:34 -16.051446 8.5284 BFGS: 23 11:13:34 -19.440622 4.6062 BFGS: 24 11:13:34 -20.142554 4.7965 BFGS: 25 11:13:34 -20.870981 4.4669 BFGS: 26 11:13:34 -21.505694 4.0328 BFGS: 27 11:13:34 -22.098541 3.9463 BFGS: 28 11:13:34 -22.705756 3.7406 BFGS: 29 11:13:34 -23.290545 3.6417 BFGS: 30 11:13:34 -23.844043 3.4869 BFGS: 31 11:13:34 -24.349724 3.3795 BFGS: 32 11:13:34 -24.815309 3.2669 BFGS: 33 11:13:34 -25.246088 3.1744 BFGS: 34 11:13:34 -25.649964 3.0929 BFGS: 35 11:13:34 -26.032509 3.0236 BFGS: 36 11:13:34 -26.398272 2.9641 BFGS: 37 11:13:34 -26.750781 2.9099 BFGS: 38 11:13:34 -27.092880 2.8547 BFGS: 39 11:13:34 -27.427233 2.7966 BFGS: 40 11:13:34 -27.756682 2.7407 BFGS: 41 11:13:34 -28.083577 2.6926 BFGS: 42 11:13:34 -28.408775 2.6512 BFGS: 43 11:13:34 -28.731620 2.6127 BFGS: 44 11:13:34 -29.050684 2.5744 BFGS: 45 11:13:34 -29.364545 2.5349 BFGS: 46 11:13:35 -29.672218 2.4942 BFGS: 47 11:13:35 -29.973199 2.4523 BFGS: 48 11:13:35 -30.267340 2.4094 BFGS: 49 11:13:35 -30.563789 2.3576 BFGS: 50 11:13:35 -30.843184 2.3331 BFGS: 51 11:13:35 -31.116450 2.3122 BFGS: 52 11:13:35 -31.383716 2.2874 BFGS: 53 11:13:35 -31.645114 2.2588 BFGS: 54 11:13:35 -31.910400 2.2284 BFGS: 55 11:13:35 -32.159802 2.1822 BFGS: 56 11:13:35 -32.421506 2.1398 BFGS: 57 11:13:35 -32.659593 2.0817 BFGS: 58 11:13:35 -32.892338 2.0282 BFGS: 59 11:13:35 -33.158293 1.8932 BFGS: 60 11:13:35 -33.380467 1.8751 BFGS: 61 11:13:35 -33.598237 1.8473 BFGS: 62 11:13:35 -33.811703 1.8130 BFGS: 63 11:13:35 -34.020985 1.7749 BFGS: 64 11:13:35 -34.226222 1.7347 BFGS: 65 11:13:35 -34.427563 1.6937 BFGS: 66 11:13:35 -34.625164 1.6530 BFGS: 67 11:13:35 -34.819182 1.6132 BFGS: 68 11:13:35 -35.009774 1.5747 BFGS: 69 11:13:35 -35.197093 1.5380 BFGS: 70 11:13:35 -35.381287 1.5142 BFGS: 71 11:13:35 -35.562499 1.4952 BFGS: 72 11:13:36 -35.740868 1.4765 BFGS: 73 11:13:36 -35.916523 1.4581 BFGS: 74 11:13:36 -36.089592 1.4400 BFGS: 75 11:13:36 -36.263725 1.4208 BFGS: 76 11:13:36 -36.431780 1.4032 BFGS: 77 11:13:36 -36.597603 1.3861 BFGS: 78 11:13:36 -36.810065 1.3468 BFGS: 79 11:13:36 -36.969115 1.3380 BFGS: 80 11:13:36 -37.126584 1.3274 BFGS: 81 11:13:36 -37.282505 1.3156 BFGS: 82 11:13:36 -37.436929 1.3031 BFGS: 83 11:13:36 -37.589926 1.2902 BFGS: 84 11:13:36 -37.741581 1.2771 BFGS: 85 11:13:36 -37.891995 1.2641 BFGS: 86 11:13:36 -38.041281 1.2512 BFGS: 87 11:13:36 -38.189567 1.2516 BFGS: 88 11:13:36 -38.336997 1.2617 BFGS: 89 11:13:36 -38.483724 1.2739 BFGS: 90 11:13:36 -38.629916 1.2885 BFGS: 91 11:13:36 -38.775749 1.3057 BFGS: 92 11:13:36 -38.921405 1.3257 BFGS: 93 11:13:37 -39.067069 1.3485 BFGS: 94 11:13:37 -39.212914 1.3741 BFGS: 95 11:13:37 -39.359096 1.4025 BFGS: 96 11:13:37 -39.505737 1.4335 BFGS: 97 11:13:37 -39.652916 1.4666 BFGS: 98 11:13:37 -39.800650 1.5015 BFGS: 99 11:13:37 -39.948901 1.5378 BFGS: 100 11:13:37 -40.097514 1.5763 BFGS: 101 11:13:37 -40.246627 1.6131 BFGS: 102 11:13:37 -40.396046 1.6497 BFGS: 103 11:13:37 -40.545681 1.6854 BFGS: 104 11:13:37 -40.695434 1.7194 BFGS: 105 11:13:37 -40.845186 1.7509 BFGS: 106 11:13:37 -40.994806 1.7793 BFGS: 107 11:13:37 -41.144146 1.8041 BFGS: 108 11:13:38 -41.294946 1.8207 BFGS: 109 11:13:38 -41.442684 1.8318 BFGS: 110 11:13:38 -41.589679 1.8412 BFGS: 111 11:13:38 -41.735758 1.8472 BFGS: 112 11:13:38 -41.880674 1.8474 BFGS: 113 11:13:38 -42.022502 1.8319 BFGS: 114 11:13:38 -42.163328 1.8117 BFGS: 115 11:13:38 -42.302879 1.7972 BFGS: 116 11:13:38 -42.441074 1.7842 BFGS: 117 11:13:38 -42.580894 1.8199 BFGS: 118 11:13:38 -42.726632 1.8449 BFGS: 119 11:13:38 -42.869626 1.8369 BFGS: 120 11:13:38 -43.009829 1.8093 BFGS: 121 11:13:38 -43.147199 1.7703 BFGS: 122 11:13:39 -43.281724 1.7249 BFGS: 123 11:13:39 -43.413421 1.6762 BFGS: 124 11:13:39 -43.542330 1.6261 BFGS: 125 11:13:39 -43.668500 1.5756 BFGS: 126 11:13:39 -43.791988 1.5256 BFGS: 127 11:13:39 -43.912855 1.4763 BFGS: 128 11:13:39 -44.031161 1.4281 BFGS: 129 11:13:39 -44.146965 1.3811 BFGS: 130 11:13:39 -44.260325 1.3352 BFGS: 131 11:13:39 -44.371297 1.2907 BFGS: 132 11:13:39 -44.479936 1.2474 BFGS: 133 11:13:39 -44.586293 1.2053 BFGS: 134 11:13:39 -44.690418 1.1645 BFGS: 135 11:13:40 -44.792357 1.1248 BFGS: 136 11:13:40 -44.892158 1.0863 BFGS: 137 11:13:40 -44.989862 1.0488 BFGS: 138 11:13:40 -45.085514 1.0125 BFGS: 139 11:13:40 -45.179152 0.9772 BFGS: 140 11:13:40 -45.270815 0.9429 BFGS: 141 11:13:40 -45.360541 0.9096 BFGS: 142 11:13:40 -45.448365 0.8771 BFGS: 143 11:13:40 -45.534321 0.8456 BFGS: 144 11:13:40 -45.618443 0.8150 BFGS: 145 11:13:40 -45.700762 0.7852 BFGS: 146 11:13:40 -45.781309 0.7562 BFGS: 147 11:13:41 -45.860114 0.7279 BFGS: 148 11:13:41 -45.937204 0.7005 BFGS: 149 11:13:41 -46.012609 0.6737 BFGS: 150 11:13:41 -46.086354 0.6476 BFGS: 151 11:13:41 -46.158465 0.6222 BFGS: 152 11:13:41 -46.228967 0.5974 BFGS: 153 11:13:41 -46.297885 0.5733 BFGS: 154 11:13:41 -46.365242 0.5497 BFGS: 155 11:13:41 -46.431060 0.5267 BFGS: 156 11:13:41 -46.495363 0.5043 BFGS: 157 11:13:41 -46.558172 0.4824 BFGS: 158 11:13:41 -46.619508 0.4610 BFGS: 159 11:13:41 -46.679392 0.4402 BFGS: 160 11:13:41 -46.737845 0.4198 BFGS: 161 11:13:41 -46.794886 0.3999 BFGS: 162 11:13:42 -46.850536 0.3805 BFGS: 163 11:13:42 -46.904814 0.3616 BFGS: 164 11:13:42 -46.957738 0.3511 BFGS: 165 11:13:42 -47.009328 0.3416 BFGS: 166 11:13:42 -47.059601 0.3322 BFGS: 167 11:13:42 -47.108577 0.3229 BFGS: 168 11:13:42 -47.156272 0.3138 BFGS: 169 11:13:42 -47.202706 0.3048 BFGS: 170 11:13:42 -47.247894 0.2959 BFGS: 171 11:13:42 -47.291856 0.2871 BFGS: 172 11:13:42 -47.334607 0.2785 BFGS: 173 11:13:42 -47.376165 0.2699 BFGS: 174 11:13:42 -47.416547 0.2615 BFGS: 175 11:13:42 -47.455769 0.2533 BFGS: 176 11:13:42 -47.493849 0.2451 BFGS: 177 11:13:42 -47.530803 0.2371 BFGS: 178 11:13:42 -47.566648 0.2343 BFGS: 179 11:13:43 -47.601400 0.2320 BFGS: 180 11:13:43 -47.635076 0.2296 BFGS: 181 11:13:43 -47.667692 0.2273 BFGS: 182 11:13:43 -47.699266 0.2249 BFGS: 183 11:13:43 -47.729813 0.2225 BFGS: 184 11:13:43 -47.759350 0.2200 BFGS: 185 11:13:43 -47.787894 0.2175 BFGS: 186 11:13:43 -47.815462 0.2150 BFGS: 187 11:13:43 -47.842069 0.2124 BFGS: 188 11:13:43 -47.867733 0.2098 BFGS: 189 11:13:43 -47.892471 0.2071 BFGS: 190 11:13:43 -47.916298 0.2043 BFGS: 191 11:13:43 -47.939231 0.2015 BFGS: 192 11:13:43 -47.961286 0.1986 BFGS: 193 11:13:43 -47.982480 0.1957 BFGS: 194 11:13:43 -48.002829 0.1927 BFGS: 195 11:13:44 -48.022347 0.1896 BFGS: 196 11:13:44 -48.041052 0.1865 BFGS: 197 11:13:44 -48.058958 0.1834 BFGS: 198 11:13:44 -48.076081 0.1802 BFGS: 199 11:13:44 -48.092437 0.1769 BFGS: 200 11:13:44 -48.108040 0.1736 BFGS: 201 11:13:44 -48.122905 0.1702 BFGS: 202 11:13:44 -48.137049 0.1668 BFGS: 203 11:13:44 -48.150484 0.1634 BFGS: 204 11:13:44 -48.163227 0.1654 BFGS: 205 11:13:44 -48.175292 0.1704 BFGS: 206 11:13:44 -48.186693 0.1752 BFGS: 207 11:13:44 -48.197446 0.1797 BFGS: 208 11:13:44 -48.207564 0.1839 BFGS: 209 11:13:44 -48.217062 0.1879 BFGS: 210 11:13:44 -48.225955 0.1917 BFGS: 211 11:13:44 -48.234258 0.1951 BFGS: 212 11:13:44 -48.241985 0.1983 BFGS: 213 11:13:44 -48.249152 0.2012 BFGS: 214 11:13:44 -48.255773 0.2038 BFGS: 215 11:13:44 -48.261866 0.2061 BFGS: 216 11:13:44 -48.267446 0.2081 BFGS: 217 11:13:44 -48.272531 0.2097 BFGS: 218 11:13:44 -48.277140 0.2110 BFGS: 219 11:13:44 -48.281292 0.2119 BFGS: 220 11:13:44 -48.285011 0.2124 BFGS: 221 11:13:44 -48.288322 0.2125 BFGS: 222 11:13:44 -48.291254 0.2121 BFGS: 223 11:13:44 -48.293842 0.2112 BFGS: 224 11:13:44 -48.296130 0.2096 BFGS: 225 11:13:44 -48.298171 0.2074 BFGS: 226 11:13:44 -48.300034 0.2043 BFGS: 227 11:13:44 -48.301808 0.2002 BFGS: 228 11:13:44 -48.303604 0.1949 BFGS: 229 11:13:45 -48.305557 0.1881 BFGS: 230 11:13:45 -48.307817 0.1796 BFGS: 231 11:13:45 -48.310546 0.1692 BFGS: 232 11:13:45 -48.313911 0.1566 BFGS: 233 11:13:45 -48.318096 0.1419 BFGS: 234 11:13:45 -48.323317 0.1251 BFGS: 235 11:13:45 -48.329850 0.1167 BFGS: 236 11:13:45 -48.338085 0.1142 BFGS: 237 11:13:45 -48.348597 0.0998 BFGS: 238 11:13:45 -48.362914 0.0897 BFGS: 239 11:13:45 -48.367574 0.1136 BFGS: 240 11:13:45 -48.370454 0.1219 BFGS: 241 11:13:45 -48.373076 0.1204 BFGS: 242 11:13:45 -48.375579 0.1151 BFGS: 243 11:13:45 -48.377984 0.1077 BFGS: 244 11:13:45 -48.380324 0.0988 BFGS: 245 11:13:45 -48.382675 0.0935 BFGS: 246 11:13:46 -48.385219 0.0912 BFGS: 247 11:13:46 -48.388463 0.0897 BFGS: 248 11:13:46 -48.393851 0.1064 BFGS: 249 11:13:46 -48.402862 0.1749 BFGS: 250 11:13:46 -48.411033 0.2061 BFGS: 251 11:13:46 -48.418045 0.2194 BFGS: 252 11:13:46 -48.424750 0.2256 BFGS: 253 11:13:46 -48.431339 0.2282 BFGS: 254 11:13:46 -48.437877 0.2286 BFGS: 255 11:13:46 -48.444388 0.2275 BFGS: 256 11:13:46 -48.450875 0.2254 BFGS: 257 11:13:46 -48.457337 0.2225 BFGS: 258 11:13:46 -48.463763 0.2188 BFGS: 259 11:13:46 -48.470144 0.2144 BFGS: 260 11:13:46 -48.476470 0.2094 BFGS: 261 11:13:46 -48.482730 0.2054 BFGS: 262 11:13:46 -48.488917 0.2042 BFGS: 263 11:13:46 -48.495018 0.2025 BFGS: 264 11:13:46 -48.501024 0.2004 BFGS: 265 11:13:46 -48.506925 0.1979 BFGS: 266 11:13:47 -48.512710 0.1949 BFGS: 267 11:13:47 -48.518368 0.1915 BFGS: 268 11:13:47 -48.523888 0.1876 BFGS: 269 11:13:47 -48.529257 0.1831 BFGS: 270 11:13:47 -48.534464 0.1781 BFGS: 271 11:13:47 -48.539496 0.1725 BFGS: 272 11:13:47 -48.544341 0.1662 BFGS: 273 11:13:47 -48.548986 0.1592 BFGS: 274 11:13:47 -48.553420 0.1515 BFGS: 275 11:13:47 -48.557631 0.1429 BFGS: 276 11:13:47 -48.561608 0.1333 BFGS: 277 11:13:47 -48.565344 0.1226 BFGS: 278 11:13:47 -48.568836 0.1106 BFGS: 279 11:13:47 -48.572089 0.0970 BFGS: 280 11:13:47 -48.575130 0.0815 BFGS: 281 11:13:47 -48.578029 0.0749 BFGS: 282 11:13:47 -48.580965 0.0851 BFGS: 283 11:13:47 -48.584472 0.1061 BFGS: 284 11:13:47 -48.588450 0.1214 BFGS: 285 11:13:47 -48.593998 0.1224 BFGS: 286 11:13:47 -48.599201 0.0925 BFGS: 287 11:13:48 -48.602059 0.0954 BFGS: 288 11:13:48 -48.604771 0.1002 BFGS: 289 11:13:48 -48.607877 0.1015 BFGS: 290 11:13:48 -48.611549 0.0946 BFGS: 291 11:13:48 -48.615680 0.0660 BFGS: 292 11:13:48 -48.619548 0.0475 BFGS: 293 11:13:48 -48.622540 0.0400 BFGS: 294 11:13:48 -48.623912 0.0320 BFGS: 295 11:13:48 -48.624474 0.0297 BFGS: 296 11:13:48 -48.624670 0.0296 BFGS: 297 11:13:48 -48.625301 0.0307 BFGS: 298 11:13:48 -48.626204 0.0382 BFGS: 299 11:13:48 -48.627483 0.0497 BFGS: 300 11:13:48 -48.629193 0.0636 BFGS: 301 11:13:48 -48.631355 0.0791 BFGS: 302 11:13:48 -48.633983 0.0955 BFGS: 303 11:13:48 -48.637062 0.1117 BFGS: 304 11:13:48 -48.640524 0.1261 BFGS: 305 11:13:48 -48.643780 0.1318 BFGS: 306 11:13:48 -48.644911 0.1153 BFGS: 307 11:13:48 -48.646455 0.0830 BFGS: 308 11:13:48 -48.647692 0.0636 BFGS: 309 11:13:48 -48.648832 0.0604 BFGS: 310 11:13:48 -48.650084 0.0591 BFGS: 311 11:13:48 -48.651622 0.0616 BFGS: 312 11:13:48 -48.654340 0.0916 BFGS: 313 11:13:48 -48.656858 0.0940 BFGS: 314 11:13:48 -48.658138 0.0792 BFGS: 315 11:13:48 -48.658785 0.0575 BFGS: 316 11:13:48 -48.658950 0.0548 BFGS: 317 11:13:48 -48.659172 0.0602 BFGS: 318 11:13:48 -48.659740 0.0562 BFGS: 319 11:13:48 -48.661146 0.0540 BFGS: 320 11:13:48 -48.664172 0.0693 BFGS: 321 11:13:48 -48.668041 0.0881 BFGS: 322 11:13:48 -48.672068 0.0828 BFGS: 323 11:13:48 -48.675655 0.0428 BFGS: 324 11:13:48 -48.676364 0.0205 BFGS: 325 11:13:49 -48.676570 0.0200 BFGS: 326 11:13:49 -48.676609 0.0200 BFGS: 327 11:13:49 -48.676659 0.0199 BFGS: 328 11:13:49 -48.676725 0.0199 BFGS: 329 11:13:49 -48.676861 0.0198 BFGS: 330 11:13:49 -48.677161 0.0406 BFGS: 331 11:13:49 -48.677733 0.0667 BFGS: 332 11:13:49 -48.678464 0.0870 BFGS: 333 11:13:49 -48.679344 0.1025 BFGS: 334 11:13:49 -48.680342 0.1143 BFGS: 335 11:13:49 -48.681433 0.1233 BFGS: 336 11:13:49 -48.682594 0.1298 BFGS: 337 11:13:49 -48.683806 0.1345 BFGS: 338 11:13:49 -48.685053 0.1376 BFGS: 339 11:13:49 -48.686319 0.1394 BFGS: 340 11:13:49 -48.687593 0.1401 BFGS: 341 11:13:49 -48.688865 0.1400 BFGS: 342 11:13:49 -48.690124 0.1392 BFGS: 343 11:13:49 -48.691366 0.1379 BFGS: 344 11:13:49 -48.692583 0.1361 BFGS: 345 11:13:49 -48.693772 0.1341 BFGS: 346 11:13:50 -48.694930 0.1318 BFGS: 347 11:13:50 -48.696056 0.1294 BFGS: 348 11:13:50 -48.697148 0.1268 BFGS: 349 11:13:50 -48.698207 0.1242 BFGS: 350 11:13:50 -48.699232 0.1216 BFGS: 351 11:13:50 -48.700224 0.1189 BFGS: 352 11:13:50 -48.701184 0.1162 BFGS: 353 11:13:50 -48.702113 0.1135 BFGS: 354 11:13:50 -48.703013 0.1109 BFGS: 355 11:13:50 -48.703884 0.1083 BFGS: 356 11:13:50 -48.704730 0.1057 BFGS: 357 11:13:50 -48.705545 0.1030 BFGS: 358 11:13:50 -48.706347 0.1007 BFGS: 359 11:13:50 -48.707101 0.0978 BFGS: 360 11:13:50 -48.707873 0.0958 BFGS: 361 11:13:50 -48.708583 0.0929 BFGS: 362 11:13:50 -48.709298 0.0906 BFGS: 363 11:13:50 -48.709981 0.0881 BFGS: 364 11:13:50 -48.710651 0.0856 BFGS: 365 11:13:50 -48.711300 0.0832 BFGS: 366 11:13:50 -48.711935 0.0807 BFGS: 367 11:13:50 -48.712552 0.0783 BFGS: 368 11:13:50 -48.713155 0.0759 BFGS: 369 11:13:50 -48.713743 0.0735 BFGS: 370 11:13:50 -48.714317 0.0711 BFGS: 371 11:13:50 -48.714877 0.0688 BFGS: 372 11:13:50 -48.715424 0.0664 BFGS: 373 11:13:50 -48.715959 0.0642 BFGS: 374 11:13:50 -48.716482 0.0619 BFGS: 375 11:13:51 -48.716993 0.0597 BFGS: 376 11:13:51 -48.717493 0.0576 BFGS: 377 11:13:51 -48.717983 0.0556 BFGS: 378 11:13:51 -48.718463 0.0537 BFGS: 379 11:13:51 -48.718933 0.0518 BFGS: 380 11:13:51 -48.719395 0.0506 BFGS: 381 11:13:51 -48.719847 0.0513 BFGS: 382 11:13:51 -48.720293 0.0522 BFGS: 383 11:13:51 -48.720730 0.0528 BFGS: 384 11:13:51 -48.721162 0.0537 BFGS: 385 11:13:51 -48.721585 0.0542 BFGS: 386 11:13:51 -48.722008 0.0554 BFGS: 387 11:13:51 -48.722417 0.0553 BFGS: 388 11:13:51 -48.722836 0.0573 BFGS: 389 11:13:51 -48.723231 0.0563 BFGS: 390 11:13:51 -48.723641 0.0583 BFGS: 391 11:13:51 -48.724035 0.0581 BFGS: 392 11:13:51 -48.724437 0.0592 BFGS: 393 11:13:51 -48.724835 0.0595 BFGS: 394 11:13:51 -48.725238 0.0603 BFGS: 395 11:13:52 -48.725643 0.0608 BFGS: 396 11:13:52 -48.726053 0.0615 BFGS: 397 11:13:52 -48.726468 0.0620 BFGS: 398 11:13:52 -48.726891 0.0627 BFGS: 399 11:13:52 -48.727321 0.0632 BFGS: 400 11:13:52 -48.727762 0.0659 BFGS: 401 11:13:52 -48.728213 0.0687 BFGS: 402 11:13:52 -48.728678 0.0715 BFGS: 403 11:13:52 -48.729155 0.0743 BFGS: 404 11:13:52 -48.729649 0.0772 BFGS: 405 11:13:52 -48.730159 0.0801 BFGS: 406 11:13:52 -48.730688 0.0830 BFGS: 407 11:13:52 -48.731235 0.0859 BFGS: 408 11:13:52 -48.731804 0.0888 BFGS: 409 11:13:52 -48.732394 0.0917 BFGS: 410 11:13:52 -48.733011 0.0945 BFGS: 411 11:13:52 -48.733648 0.0973 BFGS: 412 11:13:52 -48.734317 0.1001 BFGS: 413 11:13:53 -48.735004 0.1028 BFGS: 414 11:13:53 -48.735733 0.1055 BFGS: 415 11:13:53 -48.736470 0.1081 BFGS: 416 11:13:53 -48.737262 0.1107 BFGS: 417 11:13:53 -48.738052 0.1132 BFGS: 418 11:13:53 -48.738901 0.1157 BFGS: 419 11:13:53 -48.739761 0.1180 BFGS: 420 11:13:53 -48.740671 0.1204 BFGS: 421 11:13:53 -48.741607 0.1226 BFGS: 422 11:13:53 -48.742589 0.1248 BFGS: 423 11:13:53 -48.743602 0.1268 BFGS: 424 11:13:53 -48.744659 0.1288 BFGS: 425 11:13:53 -48.745753 0.1306 BFGS: 426 11:13:54 -48.746890 0.1324 BFGS: 427 11:13:54 -48.748065 0.1340 BFGS: 428 11:13:54 -48.749284 0.1355 BFGS: 429 11:13:54 -48.750542 0.1369 BFGS: 430 11:13:54 -48.751843 0.1382 BFGS: 431 11:13:54 -48.753182 0.1394 BFGS: 432 11:13:54 -48.754565 0.1404 BFGS: 433 11:13:54 -48.755983 0.1413 BFGS: 434 11:13:54 -48.757446 0.1421 BFGS: 435 11:13:54 -48.758940 0.1427 BFGS: 436 11:13:54 -48.760480 0.1433 BFGS: 437 11:13:54 -48.762041 0.1436 BFGS: 438 11:13:54 -48.763654 0.1440 BFGS: 439 11:13:54 -48.765270 0.1441 BFGS: 440 11:13:54 -48.766951 0.1443 BFGS: 441 11:13:54 -48.768609 0.1441 BFGS: 442 11:13:54 -48.770342 0.1442 BFGS: 443 11:13:54 -48.772043 0.1439 BFGS: 444 11:13:55 -48.773807 0.1438 BFGS: 445 11:13:55 -48.775553 0.1435 BFGS: 446 11:13:55 -48.777338 0.1433 BFGS: 447 11:13:55 -48.779118 0.1430 BFGS: 448 11:13:55 -48.780921 0.1429 BFGS: 449 11:13:55 -48.782724 0.1427 BFGS: 450 11:13:55 -48.784542 0.1426 BFGS: 451 11:13:55 -48.786362 0.1426 BFGS: 452 11:13:55 -48.788194 0.1428 BFGS: 453 11:13:55 -48.789978 0.1433 BFGS: 454 11:13:55 -48.791743 0.1431 BFGS: 455 11:13:55 -48.793478 0.1424 BFGS: 456 11:13:55 -48.795386 0.1430 BFGS: 457 11:13:55 -48.797333 0.1442 BFGS: 458 11:13:55 -48.799225 0.1454 BFGS: 459 11:13:55 -48.802805 0.1638 BFGS: 460 11:13:55 -48.806277 0.1726 BFGS: 461 11:13:55 -48.810825 0.1781 BFGS: 462 11:13:55 -48.816179 0.1849 BFGS: 463 11:13:56 -48.822343 0.1937 BFGS: 464 11:13:56 -48.829638 0.2037 BFGS: 465 11:13:56 -48.838552 0.2140 BFGS: 466 11:13:56 -48.849582 0.2241 BFGS: 467 11:13:56 -48.862952 0.2336 BFGS: 468 11:13:56 -48.877446 0.2427 BFGS: 469 11:13:56 -48.889322 0.2486 BFGS: 470 11:13:56 -48.905339 0.2567 BFGS: 471 11:13:56 -48.921163 0.2640 BFGS: 472 11:13:56 -48.933647 0.2724 BFGS: 473 11:13:56 -48.946513 0.2778 BFGS: 474 11:13:56 -48.959578 0.2807 BFGS: 475 11:13:56 -48.972450 0.2812 BFGS: 476 11:13:56 -48.984968 0.2789 BFGS: 477 11:13:57 -48.997078 0.2739 BFGS: 478 11:13:57 -49.008762 0.2884 BFGS: 479 11:13:57 -49.020004 0.3008 BFGS: 480 11:13:57 -49.030784 0.3088 BFGS: 481 11:13:57 -49.041079 0.3120 BFGS: 482 11:13:57 -49.050867 0.3102 BFGS: 483 11:13:57 -49.060127 0.3035 BFGS: 484 11:13:57 -49.068842 0.2918 BFGS: 485 11:13:57 -49.077000 0.2754 BFGS: 486 11:13:57 -49.084594 0.2546 BFGS: 487 11:13:57 -49.091623 0.2299 BFGS: 488 11:13:57 -49.098086 0.2018 BFGS: 489 11:13:58 -49.103986 0.1713 BFGS: 490 11:13:58 -49.109329 0.1394 BFGS: 491 11:13:58 -49.114119 0.1212 BFGS: 492 11:13:58 -49.118362 0.1187 BFGS: 493 11:13:58 -49.122070 0.1125 BFGS: 494 11:13:58 -49.125263 0.1121 BFGS: 495 11:13:58 -49.127976 0.1153 BFGS: 496 11:13:58 -49.130265 0.1105 BFGS: 497 11:13:58 -49.132200 0.0979 BFGS: 498 11:13:58 -49.133863 0.0786 BFGS: 499 11:13:58 -49.135332 0.0711 BFGS: 500 11:13:58 -49.136672 0.0680 BFGS: 501 11:13:58 -49.137933 0.0603 BFGS: 502 11:13:58 -49.139141 0.0581 BFGS: 503 11:13:58 -49.140316 0.0786 BFGS: 504 11:13:58 -49.141466 0.1101 BFGS: 505 11:13:58 -49.142620 0.1358 BFGS: 506 11:13:58 -49.143647 0.1403 BFGS: 507 11:13:59 -49.144775 0.1213 BFGS: 508 11:13:59 -49.146200 0.0899 BFGS: 509 11:13:59 -49.147575 0.0852 BFGS: 510 11:13:59 -49.148930 0.0802 BFGS: 511 11:13:59 -49.150239 0.0763 BFGS: 512 11:13:59 -49.151454 0.0729 BFGS: 513 11:13:59 -49.152549 0.0695 BFGS: 514 11:13:59 -49.153522 0.0661 BFGS: 515 11:13:59 -49.154396 0.0627 BFGS: 516 11:13:59 -49.155202 0.0595 BFGS: 517 11:13:59 -49.155973 0.0567 BFGS: 518 11:13:59 -49.156738 0.0543 BFGS: 519 11:13:59 -49.157519 0.0523 BFGS: 520 11:13:59 -49.158328 0.0506 BFGS: 521 11:13:59 -49.159172 0.0491 BFGS: 522 11:13:59 -49.160052 0.0479 BFGS: 523 11:13:59 -49.160969 0.0468 BFGS: 524 11:13:59 -49.161911 0.0457 BFGS: 525 11:13:59 -49.162870 0.0460 BFGS: 526 11:13:59 -49.163841 0.0490 BFGS: 527 11:13:59 -49.164822 0.0513 BFGS: 528 11:13:59 -49.165809 0.0532 BFGS: 529 11:13:59 -49.166801 0.0547 BFGS: 530 11:13:59 -49.167793 0.0559 BFGS: 531 11:13:59 -49.168784 0.0567 BFGS: 532 11:14:00 -49.169768 0.0573 BFGS: 533 11:14:00 -49.170750 0.0576 BFGS: 534 11:14:00 -49.171711 0.0578 BFGS: 535 11:14:00 -49.172692 0.0577 BFGS: 536 11:14:00 -49.173585 0.0577 BFGS: 537 11:14:00 -49.174592 0.0574 BFGS: 538 11:14:00 -49.175452 0.0572 BFGS: 539 11:14:00 -49.176364 0.0568 BFGS: 540 11:14:00 -49.177226 0.0563 BFGS: 541 11:14:00 -49.178083 0.0559 BFGS: 542 11:14:00 -49.178912 0.0553 BFGS: 543 11:14:00 -49.179723 0.0547 BFGS: 544 11:14:00 -49.180509 0.0540 BFGS: 545 11:14:00 -49.181271 0.0534 BFGS: 546 11:14:00 -49.182006 0.0526 BFGS: 547 11:14:00 -49.182715 0.0518 BFGS: 548 11:14:00 -49.183396 0.0510 BFGS: 549 11:14:00 -49.184047 0.0501 BFGS: 550 11:14:00 -49.184666 0.0491 BFGS: 551 11:14:00 -49.185254 0.0481 BFGS: 552 11:14:00 -49.185809 0.0470 BFGS: 553 11:14:00 -49.186329 0.0458 BFGS: 554 11:14:00 -49.186813 0.0445 BFGS: 555 11:14:00 -49.187261 0.0431 BFGS: 556 11:14:00 -49.187671 0.0416 BFGS: 557 11:14:00 -49.188045 0.0399 BFGS: 558 11:14:00 -49.188378 0.0380 BFGS: 559 11:14:00 -49.188678 0.0359 BFGS: 560 11:14:00 -49.188936 0.0334 BFGS: 561 11:14:01 -49.189175 0.0304 BFGS: 562 11:14:01 -49.189368 0.0269 BFGS: 563 11:14:01 -49.189593 0.0221 BFGS: 564 11:14:01 -49.189802 0.0167 BFGS: 565 11:14:01 -49.190256 0.0150 BFGS: 566 11:14:01 -49.191169 0.0235 BFGS: 567 11:14:01 -49.191747 0.0316 BFGS: 568 11:14:01 -49.192266 0.0380 BFGS: 569 11:14:01 -49.192768 0.0436 BFGS: 570 11:14:01 -49.193275 0.0499 BFGS: 571 11:14:01 -49.193781 0.0548 BFGS: 572 11:14:01 -49.194312 0.0583 BFGS: 573 11:14:01 -49.194894 0.0608 BFGS: 574 11:14:01 -49.195543 0.0624 BFGS: 575 11:14:01 -49.196272 0.0633 BFGS: 576 11:14:01 -49.197096 0.0634 BFGS: 577 11:14:01 -49.198027 0.0630 BFGS: 578 11:14:01 -49.199076 0.0620 BFGS: 579 11:14:01 -49.200253 0.0606 BFGS: 580 11:14:01 -49.201565 0.0589 BFGS: 581 11:14:01 -49.203014 0.0568 BFGS: 582 11:14:01 -49.204599 0.0546 BFGS: 583 11:14:01 -49.206312 0.0522 BFGS: 584 11:14:01 -49.208140 0.0496 BFGS: 585 11:14:01 -49.210065 0.0471 BFGS: 586 11:14:01 -49.212064 0.0445 BFGS: 587 11:14:01 -49.214116 0.0426 BFGS: 588 11:14:01 -49.209918 0.3290 BFGS: 589 11:14:01 -49.213920 0.2818 BFGS: 590 11:14:01 -49.217664 0.2347 BFGS: 591 11:14:02 -49.221131 0.1860 BFGS: 592 11:14:02 -49.224241 0.1358 BFGS: 593 11:14:02 -49.226920 0.0846 BFGS: 594 11:14:02 -49.229113 0.0375 BFGS: 595 11:14:02 -49.230809 0.0210 BFGS: 596 11:14:02 -49.232041 0.0662 BFGS: 597 11:14:02 -49.232895 0.1084 BFGS: 598 11:14:02 -49.233495 0.1440 BFGS: 599 11:14:02 -49.233985 0.1716 BFGS: 600 11:14:02 -49.234474 0.1910 BFGS: 601 11:14:02 -49.235018 0.2035 BFGS: 602 11:14:02 -49.235630 0.2104 BFGS: 603 11:14:02 -49.236307 0.2128 BFGS: 604 11:14:02 -49.237043 0.2112 BFGS: 605 11:14:02 -49.237823 0.2061 BFGS: 606 11:14:02 -49.238633 0.1979 BFGS: 607 11:14:02 -49.239455 0.1869 BFGS: 608 11:14:02 -49.240271 0.1733 BFGS: 609 11:14:02 -49.241061 0.1571 BFGS: 610 11:14:02 -49.241807 0.1383 BFGS: 611 11:14:02 -49.242491 0.1167 BFGS: 612 11:14:02 -49.243104 0.0919 BFGS: 613 11:14:02 -49.243653 0.0623 BFGS: 614 11:14:02 -49.244148 0.0330 BFGS: 615 11:14:02 -49.244766 0.0257 BFGS: 616 11:14:02 -49.245998 0.0492 BFGS: 617 11:14:02 -49.246959 0.0591 BFGS: 618 11:14:02 -49.247649 0.0558 BFGS: 619 11:14:02 -49.247952 0.0404 BFGS: 620 11:14:02 -49.248056 0.0281 BFGS: 621 11:14:02 -49.248142 0.0147 BFGS: 622 11:14:02 -49.248179 0.0118 BFGS: 623 11:14:02 -49.248213 0.0148 BFGS: 624 11:14:03 -49.248238 0.0201 BFGS: 625 11:14:03 -49.248269 0.0234 BFGS: 626 11:14:03 -49.248321 0.0282 BFGS: 627 11:14:03 -49.248429 0.0304 BFGS: 628 11:14:03 -49.248665 0.0333 BFGS: 629 11:14:03 -49.249142 0.0308 BFGS: 630 11:14:03 -49.249789 0.0251 BFGS: 631 11:14:03 -49.250550 0.0273 BFGS: 632 11:14:03 -49.251316 0.0295 BFGS: 633 11:14:03 -49.251910 0.0246 BFGS: 634 11:14:03 -49.252078 0.0147 BFGS: 635 11:14:03 -49.252117 0.0065 BFGS: 636 11:14:03 -49.252126 0.0033 BFGS: 637 11:14:03 -49.252128 0.0030 BFGS: 638 11:14:03 -49.252130 0.0034 BFGS: 639 11:14:03 -49.252132 0.0057 BFGS: 640 11:14:03 -49.252136 0.0089 BFGS: 641 11:14:03 -49.252145 0.0133 BFGS: 642 11:14:03 -49.252168 0.0191 BFGS: 643 11:14:03 -49.252222 0.0263 BFGS: 644 11:14:03 -49.252337 0.0323 BFGS: 645 11:14:03 -49.252486 0.0310 BFGS: 646 11:14:03 -49.252635 0.0224 BFGS: 647 11:14:03 -49.252735 0.0055 BFGS: 648 11:14:03 -49.252744 0.0015 BFGS: 649 11:14:03 -49.252746 0.0002 BFGS: 650 11:14:03 -49.252745 0.0001 BFGS: 651 11:14:03 -49.252745 0.0000 BFGS: 652 11:14:03 -49.252745 0.0000 BFGS: 653 11:14:03 -49.252745 0.0000 BFGS: 654 11:14:03 -49.252745 0.0000 BFGS: 655 11:14:03 -49.252745 0.0000 BFGS: 656 11:14:03 -49.252745 0.0000 BFGS: 657 11:14:04 -49.252745 0.0000 Minimization converged after 657 steps. Maximum force component: 3.6745529463402788e-09 eV/Angstrom Maximum stress component: 2.1638856261390005e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.43250445 0.25 0.67143616] [0.06749555 0.75 0.17143616] [0.56749555 0.75 0.32856384] [0.93250445 0.25 0.82856384] [0.6168714 0.25 0.27170844] [0.8831286 0.75 0.77170844] [0.3831286 0.75 0.72829156] [0.1168714 0.25 0.22829156] [0.20179101 0.25 0.03008742] [0.29820899 0.75 0.53008742] [0.79820899 0.75 0.96991258] [0.70179101 0.25 0.46991258] [0.72034459 0.25 0.11071915] [0.77965541 0.75 0.61071915] [0.27965541 0.75 0.88928085] [0.22034459 0.25 0.38928085] [0.45798684 0.32928195 0.17013807] [0.04201316 0.67071805 0.67013807] [0.54201316 0.82928195 0.82986193] [0.95798684 0.17071805 0.32986193] [0.54201316 0.67071805 0.82986193] [0.95798684 0.32928195 0.32986193] [0.45798684 0.17071805 0.17013807] [0.04201316 0.82928195 0.67013807]] cellpar = Cell([[15.824282743699186, -1.58220998410575e-36, 0.0], [-1.6519873695904382e-35, 7.89983062190972, 0.0], [0.0, 0.0, 8.160110830155322]]) forces = [[-6.60907953e-10 -9.12871221e-32 5.18407331e-10] [ 6.60907953e-10 4.86864651e-32 5.18407331e-10] [ 6.60907953e-10 9.73729302e-32 -5.18407331e-10] [-6.60907953e-10 4.86864651e-32 -5.18407331e-10] [-3.67455295e-09 3.67404606e-46 1.32991518e-09] [ 3.67455295e-09 -3.67404606e-46 1.32991518e-09] [ 3.67455295e-09 -4.86864651e-32 -1.32991518e-09] [-3.67455295e-09 3.67404606e-46 -1.32991518e-09] [ 1.30737273e-09 -1.30719238e-46 8.71730752e-10] [-1.30737273e-09 -3.04290407e-33 8.71730752e-10] [-1.30737273e-09 1.30719238e-46 -8.71730752e-10] [ 1.30737273e-09 3.04290407e-33 -8.71730752e-10] [ 1.22855285e-09 -2.43432326e-32 5.44464082e-10] [-1.22855285e-09 2.43432326e-32 5.44464082e-10] [-1.22855285e-09 2.43432326e-32 -5.44464082e-10] [ 1.22855285e-09 -1.22838337e-46 -5.44464082e-10] [-1.69704731e-10 3.53152614e-09 1.02417589e-10] [ 1.69704731e-10 -3.53152614e-09 1.02417589e-10] [ 1.69704731e-10 3.53152614e-09 -1.02417589e-10] [-1.69704731e-10 -3.53152614e-09 -1.02417589e-10] [ 1.69704731e-10 -3.53152614e-09 -1.02417589e-10] [-1.69704731e-10 3.53152614e-09 -1.02417589e-10] [-1.69704731e-10 -3.53152614e-09 1.02417589e-10] [ 1.69704731e-10 3.53152614e-09 1.02417589e-10]] stress = [8.91156191e-12 6.59432312e-12 2.16388563e-11 0.00000000e+00 0.00000000e+00 1.51988340e-47] energy per atom = -1.9797627888256828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0