element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB4CD6_aP24_2_i_4i_i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2969', '1.2199336', '1.1371945', '115.6342', '68.9963', '95.449', '0.22261447', '0.78104105', '0.64483374', '0.43444075', '0.84487645', '0.17266864', '0.43809126', '0.76843994', '0.93219651', '0.27086429', '0.34728196', '0.62687146', '0.14581053', '0.19237966', '0.70173084', '0.20274805', '0.48309307', '0.11300261', '0.28146524', '0.58779471', '0.46047947', '0.42197357', '0.84608412', '0.71308334', '0.032339451', '0.77340313', '0.83047049', '0.16250919', '0.91473356', '0.57327303', '0.44798389', '0.72553482', '0.039921272', '0.15630043', '0.33300458', '0.75316172'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'Na', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.22261447 0.78104105 0.64483374] [0.43444075 0.84487645 0.17266864] [0.43809126 0.76843994 0.93219651] [0.27086429 0.34728196 0.62687146] [0.14581053 0.19237966 0.70173084] [0.20274805 0.48309307 0.11300261] [0.28146524 0.58779471 0.46047947] [0.42197357 0.84608412 0.71308334] [0.03233945 0.77340313 0.83047049] [0.16250919 0.91473356 0.57327303] [0.44798389 0.72553482 0.03992127] [0.15630043 0.33300458 0.75316172]] spacegroup = 2 cell = [[6.2969, 0, 0], [-0.72946138255646, 7.6470868526099, 0], [2.5666329180161, -2.8671634765661, 6.0389424324795]] ========================================= Step Time Energy fmax BFGS: 0 10:56:09 -4.731896 15.1312 BFGS: 1 10:56:09 -10.553185 14.2026 BFGS: 2 10:56:10 -15.960663 13.0870 BFGS: 3 10:56:10 -20.930564 12.0090 BFGS: 4 10:56:10 -25.435839 10.6703 BFGS: 5 10:56:10 -29.470329 9.4140 BFGS: 6 10:56:10 -33.003736 8.3493 BFGS: 7 10:56:10 -36.042760 7.4787 BFGS: 8 10:56:10 -38.626363 6.7102 BFGS: 9 10:56:10 -40.784999 6.0233 BFGS: 10 10:56:10 -42.662150 5.4076 BFGS: 11 10:56:10 -44.321467 4.8465 BFGS: 12 10:56:10 -45.806223 4.3271 BFGS: 13 10:56:10 -47.151790 3.8447 BFGS: 14 10:56:10 -48.375200 3.4016 BFGS: 15 10:56:10 -49.505035 3.2464 BFGS: 16 10:56:10 -50.567200 3.2937 BFGS: 17 10:56:10 -51.552531 3.4458 BFGS: 18 10:56:10 -52.422582 3.5094 BFGS: 19 10:56:10 -53.206682 3.2862 BFGS: 20 10:56:10 -53.922594 2.8241 BFGS: 21 10:56:10 -54.589892 2.4805 BFGS: 22 10:56:10 -55.219774 2.4177 BFGS: 23 10:56:10 -55.832653 2.7665 BFGS: 24 10:56:10 -56.532540 6.2595 BFGS: 25 10:56:10 -57.645937 12.9629 BFGS: 26 10:56:11 -58.850327 6.1308 BFGS: 27 10:56:11 -59.706010 3.0839 BFGS: 28 10:56:11 -60.256258 2.2690 BFGS: 29 10:56:11 -60.551640 2.1915 BFGS: 30 10:56:11 -60.755468 1.3531 BFGS: 31 10:56:11 -60.923770 2.5199 BFGS: 32 10:56:11 -61.095609 2.9524 BFGS: 33 10:56:11 -61.272668 2.7788 BFGS: 34 10:56:11 -61.440720 2.4339 BFGS: 35 10:56:11 -61.594769 2.1406 BFGS: 36 10:56:11 -61.737381 1.7898 BFGS: 37 10:56:11 -61.867900 1.6668 BFGS: 38 10:56:11 -61.986953 1.4434 BFGS: 39 10:56:11 -62.095797 1.2226 BFGS: 40 10:56:11 -62.196404 1.0252 BFGS: 41 10:56:11 -62.292024 0.8227 BFGS: 42 10:56:11 -62.377411 0.6571 BFGS: 43 10:56:11 -62.462300 0.5460 BFGS: 44 10:56:11 -62.543599 0.5375 BFGS: 45 10:56:12 -62.622316 0.5292 BFGS: 46 10:56:12 -62.703710 0.5462 BFGS: 47 10:56:12 -62.778496 0.6247 BFGS: 48 10:56:12 -62.849509 0.6223 BFGS: 49 10:56:12 -62.921900 0.6278 BFGS: 50 10:56:12 -62.993928 0.6364 BFGS: 51 10:56:12 -63.065861 0.6466 BFGS: 52 10:56:12 -63.137900 0.6581 BFGS: 53 10:56:12 -63.210180 0.6714 BFGS: 54 10:56:12 -63.282853 0.7010 BFGS: 55 10:56:12 -63.356059 0.7289 BFGS: 56 10:56:12 -63.429686 0.7771 BFGS: 57 10:56:12 -63.504800 0.8050 BFGS: 58 10:56:12 -63.578844 0.8259 BFGS: 59 10:56:12 -63.652610 0.8691 BFGS: 60 10:56:13 -63.725568 0.9235 BFGS: 61 10:56:13 -63.797515 0.9965 BFGS: 62 10:56:13 -63.868235 1.0542 BFGS: 63 10:56:13 -63.938944 1.2291 BFGS: 64 10:56:13 -64.014626 1.2778 BFGS: 65 10:56:13 -64.094733 1.3077 BFGS: 66 10:56:13 -64.178913 1.3124 BFGS: 67 10:56:13 -64.267046 1.3028 BFGS: 68 10:56:13 -64.358425 1.2799 BFGS: 69 10:56:14 -64.452335 1.2472 BFGS: 70 10:56:14 -64.547998 1.2055 BFGS: 71 10:56:14 -64.644549 1.1539 BFGS: 72 10:56:14 -64.743867 1.0953 BFGS: 73 10:56:14 -64.840234 1.0381 BFGS: 74 10:56:14 -64.935959 0.9214 BFGS: 75 10:56:15 -65.023681 0.8154 BFGS: 76 10:56:15 -65.113644 0.6868 BFGS: 77 10:56:15 -65.189344 0.5856 BFGS: 78 10:56:15 -65.244289 0.4104 BFGS: 79 10:56:15 -65.289924 0.5483 BFGS: 80 10:56:15 -65.337151 0.6702 BFGS: 81 10:56:16 -65.382548 0.7452 BFGS: 82 10:56:16 -65.426374 0.7714 BFGS: 83 10:56:16 -65.466662 0.7785 BFGS: 84 10:56:16 -65.504022 0.7695 BFGS: 85 10:56:16 -65.538889 0.7497 BFGS: 86 10:56:16 -65.571779 0.7206 BFGS: 87 10:56:16 -65.602942 0.6839 BFGS: 88 10:56:17 -65.633478 0.6411 BFGS: 89 10:56:17 -65.660721 0.6162 BFGS: 90 10:56:17 -65.689434 0.5713 BFGS: 91 10:56:17 -65.717922 0.5633 BFGS: 92 10:56:17 -65.744983 0.5465 BFGS: 93 10:56:17 -65.771851 0.5230 BFGS: 94 10:56:17 -65.798527 0.4936 BFGS: 95 10:56:17 -65.825253 0.4916 BFGS: 96 10:56:17 -65.851896 0.4880 BFGS: 97 10:56:18 -65.878470 0.4815 BFGS: 98 10:56:18 -65.904965 0.4723 BFGS: 99 10:56:18 -65.931888 0.4610 BFGS: 100 10:56:18 -65.957766 0.4493 BFGS: 101 10:56:18 -65.983505 0.4346 BFGS: 102 10:56:19 -66.008671 0.4457 BFGS: 103 10:56:19 -66.033350 0.4539 BFGS: 104 10:56:19 -66.057303 0.4591 BFGS: 105 10:56:19 -66.080553 0.4614 BFGS: 106 10:56:19 -66.102966 0.4614 BFGS: 107 10:56:19 -66.124575 0.4593 BFGS: 108 10:56:19 -66.145313 0.4558 BFGS: 109 10:56:20 -66.165234 0.4509 BFGS: 110 10:56:20 -66.184284 0.4452 BFGS: 111 10:56:20 -66.202558 0.4388 BFGS: 112 10:56:20 -66.220236 0.4306 BFGS: 113 10:56:21 -66.237124 0.4237 BFGS: 114 10:56:21 -66.253581 0.4145 BFGS: 115 10:56:21 -66.269376 0.4076 BFGS: 116 10:56:21 -66.285239 0.3954 BFGS: 117 10:56:21 -66.300081 0.3800 BFGS: 118 10:56:22 -66.315932 0.3541 BFGS: 119 10:56:22 -66.328415 0.3673 BFGS: 120 10:56:22 -66.342781 0.3733 BFGS: 121 10:56:22 -66.356019 0.3877 BFGS: 122 10:56:22 -66.369678 0.3998 BFGS: 123 10:56:22 -66.383062 0.4080 BFGS: 124 10:56:22 -66.396684 0.4135 BFGS: 125 10:56:22 -66.410272 0.4157 BFGS: 126 10:56:23 -66.423998 0.4149 BFGS: 127 10:56:23 -66.437711 0.4109 BFGS: 128 10:56:23 -66.451449 0.4035 BFGS: 129 10:56:23 -66.465091 0.3928 BFGS: 130 10:56:23 -66.478622 0.3785 BFGS: 131 10:56:23 -66.491971 0.3600 BFGS: 132 10:56:23 -66.505056 0.3374 BFGS: 133 10:56:24 -66.517737 0.3223 BFGS: 134 10:56:24 -66.530039 0.3159 BFGS: 135 10:56:24 -66.541914 0.3104 BFGS: 136 10:56:24 -66.553408 0.3055 BFGS: 137 10:56:24 -66.564496 0.3022 BFGS: 138 10:56:24 -66.575286 0.2998 BFGS: 139 10:56:24 -66.585776 0.2995 BFGS: 140 10:56:24 -66.596148 0.3001 BFGS: 141 10:56:25 -66.606359 0.3061 BFGS: 142 10:56:25 -66.616914 0.3137 BFGS: 143 10:56:25 -66.628033 0.3217 BFGS: 144 10:56:25 -66.638464 0.3299 BFGS: 145 10:56:25 -66.650132 0.3375 BFGS: 146 10:56:25 -66.660534 0.3450 BFGS: 147 10:56:25 -66.672818 0.3517 BFGS: 148 10:56:25 -66.684134 0.3578 BFGS: 149 10:56:26 -66.696950 0.3667 BFGS: 150 10:56:26 -66.709778 0.3760 BFGS: 151 10:56:26 -66.724152 0.3896 BFGS: 152 10:56:26 -66.739028 0.4069 BFGS: 153 10:56:26 -66.754326 0.4196 BFGS: 154 10:56:26 -66.771279 0.4502 BFGS: 155 10:56:26 -66.787885 0.4889 BFGS: 156 10:56:26 -66.807996 0.5286 BFGS: 157 10:56:27 -66.829010 0.5650 BFGS: 158 10:56:27 -66.854476 0.5947 BFGS: 159 10:56:27 -66.882909 0.6176 BFGS: 160 10:56:27 -66.916485 0.6357 BFGS: 161 10:56:27 -66.959523 0.6315 BFGS: 162 10:56:27 -67.001949 0.5928 BFGS: 163 10:56:27 -67.041033 0.5163 BFGS: 164 10:56:28 -67.079757 0.6981 BFGS: 165 10:56:28 -67.121803 0.8963 BFGS: 166 10:56:28 -67.172686 1.0187 BFGS: 167 10:56:28 -67.228423 0.8860 BFGS: 168 10:56:28 -67.274390 0.7744 BFGS: 169 10:56:28 -67.342253 0.8797 BFGS: 170 10:56:28 -67.385120 0.8640 BFGS: 171 10:56:29 -67.521590 1.0132 BFGS: 172 10:56:29 -67.613675 0.6510 BFGS: 173 10:56:29 -67.651756 0.5110 BFGS: 174 10:56:29 -67.674902 0.3613 BFGS: 175 10:56:29 -67.728803 0.6139 BFGS: 176 10:56:29 -67.755910 0.5170 BFGS: 177 10:56:29 -67.769966 0.2305 BFGS: 178 10:56:29 -67.777625 0.1765 BFGS: 179 10:56:30 -67.784359 0.2341 BFGS: 180 10:56:30 -67.791457 0.2571 BFGS: 181 10:56:30 -67.797418 0.2423 BFGS: 182 10:56:30 -67.802191 0.1881 BFGS: 183 10:56:30 -67.808183 0.1565 BFGS: 184 10:56:30 -67.811118 0.1855 BFGS: 185 10:56:30 -67.815335 0.1890 BFGS: 186 10:56:30 -67.818537 0.1432 BFGS: 187 10:56:31 -67.821124 0.1567 BFGS: 188 10:56:31 -67.823344 0.1179 BFGS: 189 10:56:31 -67.825769 0.1454 BFGS: 190 10:56:31 -67.829111 0.1896 BFGS: 191 10:56:31 -67.832907 0.2913 BFGS: 192 10:56:31 -67.836483 0.2860 BFGS: 193 10:56:31 -67.838849 0.1618 BFGS: 194 10:56:32 -67.840490 0.1132 BFGS: 195 10:56:32 -67.842139 0.1946 BFGS: 196 10:56:32 -67.844415 0.2091 BFGS: 197 10:56:32 -67.845820 0.3943 BFGS: 198 10:56:32 -67.848983 0.1894 BFGS: 199 10:56:32 -67.851459 0.0873 BFGS: 200 10:56:33 -67.854532 0.1382 BFGS: 201 10:56:33 -67.857403 0.1843 BFGS: 202 10:56:33 -67.860171 0.1775 BFGS: 203 10:56:33 -67.862770 0.1018 BFGS: 204 10:56:33 -67.864588 0.0826 BFGS: 205 10:56:33 -67.866085 0.0952 BFGS: 206 10:56:33 -67.868432 0.1067 BFGS: 207 10:56:33 -67.871212 0.2389 BFGS: 208 10:56:33 -67.873402 0.4917 BFGS: 209 10:56:33 -67.876497 0.1400 BFGS: 210 10:56:33 -67.880071 0.1291 BFGS: 211 10:56:33 -67.885353 0.1549 BFGS: 212 10:56:33 -67.889137 0.3206 BFGS: 213 10:56:33 -67.893950 0.1822 BFGS: 214 10:56:33 -67.898108 0.1698 BFGS: 215 10:56:34 -67.900235 0.1324 BFGS: 216 10:56:34 -67.901489 0.0864 BFGS: 217 10:56:34 -67.902214 0.4296 BFGS: 218 10:56:34 -67.903909 0.1320 BFGS: 219 10:56:34 -67.905571 0.1186 BFGS: 220 10:56:34 -67.907144 0.1523 BFGS: 221 10:56:34 -67.902438 0.2785 BFGS: 222 10:56:34 -67.908981 0.0733 BFGS: 223 10:56:35 -67.909485 0.0540 BFGS: 224 10:56:35 -67.911488 0.1031 BFGS: 225 10:56:35 -67.912407 0.0836 BFGS: 226 10:56:35 -67.914192 0.1212 BFGS: 227 10:56:35 -67.914493 0.1426 BFGS: 228 10:56:35 -67.916010 0.0727 BFGS: 229 10:56:36 -67.916494 0.0546 BFGS: 230 10:56:36 -67.917551 0.0467 BFGS: 231 10:56:36 -67.918818 0.0540 BFGS: 232 10:56:36 -67.920183 0.0602 BFGS: 233 10:56:36 -67.920881 0.0394 BFGS: 234 10:56:36 -67.921342 0.0843 BFGS: 235 10:56:37 -67.919652 0.2171 BFGS: 236 10:56:37 -67.922198 0.1096 BFGS: 237 10:56:37 -67.922562 0.0511 BFGS: 238 10:56:37 -67.924455 0.0938 BFGS: 239 10:56:37 -67.925467 0.1346 BFGS: 240 10:56:38 -67.926260 0.1247 BFGS: 241 10:56:38 -67.927284 0.1625 BFGS: 242 10:56:38 -67.929362 0.1940 BFGS: 243 10:56:38 -67.931716 0.1881 BFGS: 244 10:56:38 -67.934897 0.1487 BFGS: 245 10:56:38 -67.936490 0.2277 BFGS: 246 10:56:39 -67.936792 0.4579 BFGS: 247 10:56:39 -67.938405 0.0890 BFGS: 248 10:56:39 -67.939275 0.2009 BFGS: 249 10:56:39 -67.940353 0.2466 BFGS: 250 10:56:39 -67.941730 0.1755 BFGS: 251 10:56:39 -67.942969 0.1438 BFGS: 252 10:56:40 -67.944912 0.1689 BFGS: 253 10:56:40 -67.946382 0.0851 BFGS: 254 10:56:40 -67.947232 0.2417 BFGS: 255 10:56:41 -67.947580 0.2328 BFGS: 256 10:56:41 -67.948401 0.0616 BFGS: 257 10:56:41 -67.949550 0.3012 BFGS: 258 10:56:41 -67.951255 0.4137 BFGS: 259 10:56:41 -67.953680 0.3554 BFGS: 260 10:56:42 -67.956412 0.3497 BFGS: 261 10:56:42 -67.959771 0.1139 BFGS: 262 10:56:42 -67.961817 0.3306 BFGS: 263 10:56:42 -67.964415 0.3438 BFGS: 264 10:56:42 -67.967307 0.2088 BFGS: 265 10:56:42 -67.969380 0.2078 BFGS: 266 10:56:43 -67.971271 0.0716 BFGS: 267 10:56:43 -67.972064 0.2723 BFGS: 268 10:56:43 -67.972929 0.0943 BFGS: 269 10:56:43 -67.973673 0.0482 BFGS: 270 10:56:44 -67.975982 0.3015 BFGS: 271 10:56:44 -67.977006 0.2489 BFGS: 272 10:56:44 -67.977841 0.2280 BFGS: 273 10:56:44 -67.979094 0.1398 BFGS: 274 10:56:44 -67.980557 0.1064 BFGS: 275 10:56:44 -67.981945 0.1225 BFGS: 276 10:56:45 -67.983478 0.1465 BFGS: 277 10:56:45 -67.984758 0.1560 BFGS: 278 10:56:45 -67.986251 0.1720 BFGS: 279 10:56:45 -67.987388 0.1588 BFGS: 280 10:56:45 -67.988798 0.1517 BFGS: 281 10:56:46 -67.989740 0.1446 BFGS: 282 10:56:46 -67.990898 0.0928 BFGS: 283 10:56:46 -67.991924 0.1088 BFGS: 284 10:56:46 -67.993572 0.1115 BFGS: 285 10:56:47 -67.994909 0.1340 BFGS: 286 10:56:47 -67.997137 0.1903 BFGS: 287 10:56:47 -67.999453 0.2392 BFGS: 288 10:56:47 -68.001650 0.2490 BFGS: 289 10:56:47 -68.003739 0.2358 BFGS: 290 10:56:47 -68.005639 0.2091 BFGS: 291 10:56:48 -68.007261 0.1830 BFGS: 292 10:56:48 -68.008643 0.1426 BFGS: 293 10:56:48 -68.009715 0.1393 BFGS: 294 10:56:48 -68.010764 0.0644 BFGS: 295 10:56:48 -68.011317 0.1414 BFGS: 296 10:56:48 -68.012117 0.0791 BFGS: 297 10:56:48 -68.013020 0.0710 BFGS: 298 10:56:49 -68.014176 0.0721 BFGS: 299 10:56:49 -68.015571 0.0897 BFGS: 300 10:56:49 -68.017259 0.1187 BFGS: 301 10:56:49 -68.019146 0.1306 BFGS: 302 10:56:50 -68.021377 0.1632 BFGS: 303 10:56:50 -68.023594 0.1332 BFGS: 304 10:56:50 -68.026580 0.2944 BFGS: 305 10:56:50 -68.027663 0.0934 BFGS: 306 10:56:51 -68.028948 0.2148 BFGS: 307 10:56:51 -68.029677 0.1475 BFGS: 308 10:56:51 -68.030724 0.0562 BFGS: 309 10:56:51 -68.031154 0.1096 BFGS: 310 10:56:52 -68.031558 0.1530 BFGS: 311 10:56:52 -68.032331 0.2075 BFGS: 312 10:56:52 -68.033001 0.2220 BFGS: 313 10:56:52 -68.033825 0.2288 BFGS: 314 10:56:53 -68.034962 0.2604 BFGS: 315 10:56:53 -68.036381 0.2801 BFGS: 316 10:56:53 -68.037946 0.2815 BFGS: 317 10:56:53 -68.039654 0.2358 BFGS: 318 10:56:54 -68.040979 0.2656 BFGS: 319 10:56:54 -68.041362 0.2768 BFGS: 320 10:56:54 -68.042025 0.1983 BFGS: 321 10:56:54 -68.042419 0.1144 BFGS: 322 10:56:55 -68.043039 0.0646 BFGS: 323 10:56:55 -68.043726 0.0317 BFGS: 324 10:56:55 -68.044302 0.0337 BFGS: 325 10:56:55 -68.044892 0.0365 BFGS: 326 10:56:55 -68.045511 0.0433 BFGS: 327 10:56:55 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-68.402182 0.0147 BFGS: 760 10:57:52 -68.402187 0.0137 BFGS: 761 10:57:52 -68.400567 0.8063 BFGS: 762 10:57:52 -68.402192 0.0135 BFGS: 763 10:57:52 -68.402197 0.0122 BFGS: 764 10:57:52 -68.400510 0.8198 BFGS: 765 10:57:52 -68.402202 0.0122 BFGS: 766 10:57:53 -68.402207 0.0109 BFGS: 767 10:57:53 -68.400496 0.8229 BFGS: 768 10:57:53 -68.402212 0.0111 BFGS: 769 10:57:53 -68.402216 0.0101 BFGS: 770 10:57:53 -68.400509 0.8200 BFGS: 771 10:57:53 -68.402221 0.0105 BFGS: 772 10:57:53 -68.402225 0.0097 BFGS: 773 10:57:53 -68.400524 0.8163 BFGS: 774 10:57:53 -68.402230 0.0102 BFGS: 775 10:57:53 -68.402234 0.0095 BFGS: 776 10:57:53 -68.400535 0.8132 BFGS: 777 10:57:53 -68.402239 0.0100 BFGS: 778 10:57:53 -68.402243 0.0093 BFGS: 779 10:57:53 -68.400565 0.7965 BFGS: 780 10:57:53 -68.402248 0.0089 BFGS: 781 10:57:53 -68.402249 0.0108 BFGS: 782 10:57:53 -68.402261 0.1187 BFGS: 783 10:57:53 -68.402276 0.0097 BFGS: 784 10:57:53 -68.402286 0.0346 BFGS: 785 10:57:53 -68.402286 0.1033 BFGS: 786 10:57:53 -68.402295 0.0534 BFGS: 787 10:57:53 -68.402299 0.0490 BFGS: 788 10:57:53 -68.402332 0.0711 BFGS: 789 10:57:53 -68.402354 0.0254 BFGS: 790 10:57:53 -68.402331 0.1556 BFGS: 791 10:57:53 -68.402375 0.0102 BFGS: 792 10:57:53 -68.402386 0.0026 BFGS: 793 10:57:53 -68.399731 0.9506 BFGS: 794 10:57:53 -68.402388 0.0028 BFGS: 795 10:57:54 -68.402390 0.0044 BFGS: 796 10:57:54 -68.401804 0.4659 BFGS: 797 10:57:54 -68.402393 0.0113 BFGS: 798 10:57:54 -68.402396 0.0130 BFGS: 799 10:57:54 -68.400706 0.7539 BFGS: 800 10:57:54 -68.400109 0.7595 BFGS: 801 10:57:54 -68.401580 0.2119 BFGS: 802 10:57:54 -68.402313 0.0457 BFGS: 803 10:57:54 -68.402387 0.0140 BFGS: 804 10:57:54 -68.402415 0.0113 BFGS: 805 10:57:54 -68.402425 0.0186 BFGS: 806 10:57:54 -68.402427 0.0106 BFGS: 807 10:57:54 -68.402430 0.0047 BFGS: 808 10:57:54 -68.402431 0.0054 BFGS: 809 10:57:54 -68.402432 0.0036 BFGS: 810 10:57:54 -68.402433 0.0024 BFGS: 811 10:57:54 -68.402434 0.0022 BFGS: 812 10:57:54 -68.402435 0.0022 BFGS: 813 10:57:54 -68.402435 0.0023 BFGS: 814 10:57:54 -68.402435 0.0025 BFGS: 815 10:57:54 -68.402436 0.0028 BFGS: 816 10:57:54 -68.402436 0.0031 BFGS: 817 10:57:54 -68.402436 0.0035 BFGS: 818 10:57:54 -68.402436 0.0045 BFGS: 819 10:57:54 -68.402436 0.0070 BFGS: 820 10:57:54 -68.402437 0.0098 BFGS: 821 10:57:54 -68.402440 0.0085 BFGS: 822 10:57:54 -68.402395 0.1257 BFGS: 823 10:57:54 -68.402444 0.0269 BFGS: 824 10:57:54 -68.402449 0.0196 BFGS: 825 10:57:54 -68.401871 0.4359 BFGS: 826 10:57:55 -68.402453 0.0178 BFGS: 827 10:57:55 -68.402456 0.0150 BFGS: 828 10:57:55 -68.402460 0.0156 BFGS: 829 10:57:55 -68.402461 0.0064 BFGS: 830 10:57:55 -68.402463 0.0042 BFGS: 831 10:57:55 -68.402467 0.0214 BFGS: 832 10:57:55 -68.402468 0.0168 BFGS: 833 10:57:55 -68.402470 0.0336 BFGS: 834 10:57:55 -68.402472 0.0144 BFGS: 835 10:57:55 -68.402475 0.0067 BFGS: 836 10:57:55 -68.402475 0.0168 BFGS: 837 10:57:55 -68.402476 0.0146 BFGS: 838 10:57:55 -68.402477 0.0082 BFGS: 839 10:57:56 -68.402477 0.0134 BFGS: 840 10:57:56 -68.402478 0.0067 BFGS: 841 10:57:56 -68.402476 0.0182 BFGS: 842 10:57:56 -68.402478 0.0020 BFGS: 843 10:57:56 -68.402478 0.0002 BFGS: 844 10:57:56 -68.402477 0.0056 BFGS: 845 10:57:56 -68.402478 0.0014 BFGS: 846 10:57:56 -68.402477 0.0010 BFGS: 847 10:57:56 -68.402477 0.0005 BFGS: 848 10:57:56 -68.402477 0.0002 BFGS: 849 10:57:57 -68.402477 0.0002 BFGS: 850 10:57:57 -68.402477 0.0002 BFGS: 851 10:57:57 -68.402477 0.0002 BFGS: 852 10:57:57 -68.402477 0.0003 BFGS: 853 10:57:57 -68.402477 0.0003 BFGS: 854 10:57:57 -68.402477 0.0004 BFGS: 855 10:57:57 -68.402477 0.0005 BFGS: 856 10:57:57 -68.402477 0.0007 BFGS: 857 10:57:57 -68.402477 0.0010 BFGS: 858 10:57:57 -68.402477 0.0014 BFGS: 859 10:57:57 -68.402477 0.0020 BFGS: 860 10:57:57 -68.402477 0.0027 BFGS: 861 10:57:57 -68.402477 0.0038 BFGS: 862 10:57:57 -68.402477 0.0044 BFGS: 863 10:57:57 -68.402478 0.0085 BFGS: 864 10:57:57 -68.402479 0.0025 BFGS: 865 10:57:57 -68.402481 0.0012 BFGS: 866 10:57:57 -68.402481 0.0027 BFGS: 867 10:57:58 -68.402481 0.0007 BFGS: 868 10:57:58 -68.402481 0.0008 BFGS: 869 10:57:58 -68.402481 0.0004 BFGS: 870 10:57:58 -68.402481 0.0001 BFGS: 871 10:57:58 -68.402481 0.0000 BFGS: 872 10:57:58 -68.402481 0.0000 BFGS: 873 10:57:58 -68.402481 0.0000 BFGS: 874 10:57:58 -68.402481 0.0000 BFGS: 875 10:57:58 -68.402481 0.0000 BFGS: 876 10:57:58 -68.402481 0.0000 Minimization converged after 876 steps. Maximum force component: 4.221280178676789e-09 eV/Angstrom Maximum stress component: 2.27130015829481e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.28852626 0.67122934 0.82456223] [0.71147374 0.32877066 0.17543777] [0.4326836 0.0167105 0.16633635] [0.5673164 0.9832895 0.83366365] [0.59801492 0.90663734 0.07702189] [0.40198508 0.09336266 0.92297811] [0.03690975 0.37214332 0.60602097] [0.96309025 0.62785668 0.39397903] [0.03207145 0.3649143 0.80099115] [0.96792855 0.6350857 0.19900885] [0.21613993 0.33227954 0.1855678 ] [0.78386007 0.66772046 0.8144322 ] [0.15182798 0.33900277 0.44626118] [0.84817202 0.66099723 0.55373882] [0.67704655 0.87728704 0.9015919 ] [0.32295345 0.12271296 0.0984081 ] [0.85747156 0.67860024 0.06439831] [0.14252844 0.32139976 0.93560169] [0.0751275 0.98281959 0.5129802 ] [0.9248725 0.01718041 0.4870198 ] [0.52056692 0.9431803 0.18448183] [0.47943308 0.0568197 0.81551817] [0.96677427 0.40420667 0.71722344] [0.03322573 0.59579333 0.28277656]] cellpar = Cell([[7.72728634763701, 0.6222024888261006, -1.3608432009130098], [-0.10756720100484611, 10.180131696192968, 0.6870739387608925], [1.547855713722667, -3.1726638227707857, 7.726545054712798]]) forces = [[ 2.36117370e-10 3.05019887e-11 3.55075527e-10] [-2.36117370e-10 -3.05019887e-11 -3.55075527e-10] [ 5.03788312e-10 -4.03473192e-10 -2.89315720e-10] [-5.03788312e-10 4.03473192e-10 2.89315720e-10] [-1.54810395e-09 4.03838867e-10 1.51759387e-09] [ 1.54810395e-09 -4.03838867e-10 -1.51759387e-09] [ 1.53119903e-10 4.64193944e-10 -1.12805198e-09] [-1.53119903e-10 -4.64193944e-10 1.12805198e-09] [-6.35719757e-10 1.88009488e-10 -1.59223063e-10] [ 6.35719757e-10 -1.88009488e-10 1.59223063e-10] [-3.16013984e-10 -7.41983249e-11 6.21048511e-10] [ 3.16013984e-10 7.41983249e-11 -6.21048511e-10] [ 1.09338960e-11 1.81179535e-10 -7.97991514e-10] [-1.09338960e-11 -1.81179535e-10 7.97991514e-10] [ 6.53754871e-10 -8.92224232e-10 1.89410452e-10] [-6.53754871e-10 8.92224232e-10 -1.89410452e-10] [-2.35537099e-10 -1.01411772e-10 -1.01549191e-09] [ 2.35537099e-10 1.01411772e-10 1.01549191e-09] [-4.22128018e-09 1.33648076e-09 5.43812510e-11] [ 4.22128018e-09 -1.33648076e-09 -5.43812510e-11] [ 1.37229947e-09 -8.85464695e-10 -2.32798499e-10] [-1.37229947e-09 8.85464695e-10 2.32798499e-10] [ 9.59081890e-10 -1.19589721e-09 1.12755060e-09] [-9.59081890e-10 1.19589721e-09 -1.12755060e-09]] stress = [ 2.27130016e-11 5.17427776e-12 1.65295346e-11 -3.21190489e-12 4.54083687e-12 1.43411107e-12] energy per atom = -2.7957772004990815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0