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 17:47:14 -4.731896 15.131188 BFGS: 1 17:47:15 -10.553185 14.202567 BFGS: 2 17:47:16 -15.960663 13.086954 BFGS: 3 17:47:16 -20.930564 12.009036 BFGS: 4 17:47:17 -25.435839 10.670276 BFGS: 5 17:47:17 -29.470329 9.414032 BFGS: 6 17:47:17 -33.003736 8.349268 BFGS: 7 17:47:17 -36.042760 7.478722 BFGS: 8 17:47:17 -38.626363 6.710197 BFGS: 9 17:47:18 -40.784999 6.023296 BFGS: 10 17:47:19 -42.662150 5.407552 BFGS: 11 17:47:19 -44.321467 4.846539 BFGS: 12 17:47:20 -45.806223 4.327056 BFGS: 13 17:47:20 -47.151790 3.844740 BFGS: 14 17:47:21 -48.375200 3.401628 BFGS: 15 17:47:21 -49.505035 3.246403 BFGS: 16 17:47:22 -50.567200 3.293675 BFGS: 17 17:47:22 -51.552531 3.445752 BFGS: 18 17:47:23 -52.422582 3.509448 BFGS: 19 17:47:23 -53.206682 3.286200 BFGS: 20 17:47:24 -53.922594 2.824135 BFGS: 21 17:47:25 -54.589892 2.480494 BFGS: 22 17:47:25 -55.219774 2.417726 BFGS: 23 17:47:26 -55.832653 2.766456 BFGS: 24 17:47:26 -56.532540 6.259499 BFGS: 25 17:47:27 -57.645937 12.962929 BFGS: 26 17:47:27 -58.850327 6.130783 BFGS: 27 17:47:28 -59.706010 3.083911 BFGS: 28 17:47:29 -60.256258 2.269016 BFGS: 29 17:47:31 -60.551640 2.191460 BFGS: 30 17:47:32 -60.755468 1.353110 BFGS: 31 17:47:33 -60.923770 2.519874 BFGS: 32 17:47:35 -61.095609 2.952390 BFGS: 33 17:47:36 -61.272668 2.778799 BFGS: 34 17:47:37 -61.440720 2.433871 BFGS: 35 17:47:38 -61.594769 2.140556 BFGS: 36 17:47:40 -61.737381 1.789780 BFGS: 37 17:47:41 -61.867900 1.666753 BFGS: 38 17:47:42 -61.986953 1.443395 BFGS: 39 17:47:42 -62.095797 1.222647 BFGS: 40 17:47:43 -62.196404 1.025232 BFGS: 41 17:47:44 -62.292024 0.822651 BFGS: 42 17:47:45 -62.377411 0.657059 BFGS: 43 17:47:47 -62.462299 0.546016 BFGS: 44 17:47:48 -62.543598 0.537482 BFGS: 45 17:47:49 -62.622316 0.529218 BFGS: 46 17:47:51 -62.703711 0.546205 BFGS: 47 17:47:53 -62.778496 0.624673 BFGS: 48 17:47:54 -62.849510 0.622276 BFGS: 49 17:47:55 -62.921900 0.627816 BFGS: 50 17:47:56 -62.993928 0.636389 BFGS: 51 17:47:57 -63.065861 0.646590 BFGS: 52 17:47:57 -63.137900 0.658103 BFGS: 53 17:47:58 -63.210180 0.671414 BFGS: 54 17:47:59 -63.282853 0.701003 BFGS: 55 17:48:00 -63.356059 0.728920 BFGS: 56 17:48:01 -63.429686 0.777099 BFGS: 57 17:48:02 -63.504800 0.805044 BFGS: 58 17:48:04 -63.578844 0.825906 BFGS: 59 17:48:06 -63.652610 0.869085 BFGS: 60 17:48:08 -63.725568 0.923511 BFGS: 61 17:48:10 -63.797515 0.996504 BFGS: 62 17:48:11 -63.868236 1.054249 BFGS: 63 17:48:12 -63.938945 1.229083 BFGS: 64 17:48:14 -64.014627 1.277784 BFGS: 65 17:48:15 -64.094734 1.307709 BFGS: 66 17:48:16 -64.178914 1.312408 BFGS: 67 17:48:18 -64.267048 1.302729 BFGS: 68 17:48:19 -64.358428 1.279877 BFGS: 69 17:48:20 -64.452339 1.247189 BFGS: 70 17:48:22 -64.548003 1.205440 BFGS: 71 17:48:23 -64.644555 1.153858 BFGS: 72 17:48:25 -64.743874 1.095272 BFGS: 73 17:48:26 -64.840241 1.038031 BFGS: 74 17:48:28 -64.935968 0.921353 BFGS: 75 17:48:29 -65.023689 0.815387 BFGS: 76 17:48:30 -65.113652 0.686777 BFGS: 77 17:48:32 -65.189351 0.585630 BFGS: 78 17:48:33 -65.244292 0.410346 BFGS: 79 17:48:34 -65.289926 0.548431 BFGS: 80 17:48:35 -65.337154 0.670292 BFGS: 81 17:48:37 -65.382552 0.745275 BFGS: 82 17:48:38 -65.426377 0.771392 BFGS: 83 17:48:39 -65.466665 0.778490 BFGS: 84 17:48:40 -65.504025 0.769539 BFGS: 85 17:48:41 -65.538892 0.749754 BFGS: 86 17:48:43 -65.571782 0.720555 BFGS: 87 17:48:44 -65.602946 0.683895 BFGS: 88 17:48:45 -65.633481 0.641086 BFGS: 89 17:48:46 -65.660725 0.616133 BFGS: 90 17:48:47 -65.689439 0.571334 BFGS: 91 17:48:49 -65.717928 0.563311 BFGS: 92 17:48:50 -65.744990 0.546524 BFGS: 93 17:48:51 -65.771859 0.522943 BFGS: 94 17:48:52 -65.798535 0.493581 BFGS: 95 17:48:54 -65.825262 0.491610 BFGS: 96 17:48:55 -65.851906 0.488017 BFGS: 97 17:48:56 -65.878480 0.481528 BFGS: 98 17:48:56 -65.904975 0.472259 BFGS: 99 17:48:57 -65.931898 0.460939 BFGS: 100 17:48:57 -65.957777 0.449267 BFGS: 101 17:48:58 -65.983515 0.434549 BFGS: 102 17:48:59 -66.008682 0.445759 BFGS: 103 17:49:00 -66.033360 0.453959 BFGS: 104 17:49:01 -66.057312 0.459136 BFGS: 105 17:49:02 -66.080561 0.461379 BFGS: 106 17:49:03 -66.102974 0.461426 BFGS: 107 17:49:03 -66.124582 0.459338 BFGS: 108 17:49:04 -66.145320 0.455829 BFGS: 109 17:49:05 -66.165240 0.450883 BFGS: 110 17:49:05 -66.184289 0.445163 BFGS: 111 17:49:05 -66.202562 0.438795 BFGS: 112 17:49:06 -66.220239 0.430560 BFGS: 113 17:49:06 -66.237128 0.423721 BFGS: 114 17:49:06 -66.253584 0.414473 BFGS: 115 17:49:07 -66.269379 0.407632 BFGS: 116 17:49:07 -66.285243 0.395372 BFGS: 117 17:49:08 -66.300085 0.380008 BFGS: 118 17:49:08 -66.315937 0.354134 BFGS: 119 17:49:09 -66.328421 0.367342 BFGS: 120 17:49:11 -66.342788 0.373353 BFGS: 121 17:49:12 -66.356026 0.387699 BFGS: 122 17:49:13 -66.369686 0.399760 BFGS: 123 17:49:14 -66.383070 0.407951 BFGS: 124 17:49:15 -66.396693 0.413445 BFGS: 125 17:49:17 -66.410282 0.415689 BFGS: 126 17:49:18 -66.424008 0.414886 BFGS: 127 17:49:19 -66.437721 0.410821 BFGS: 128 17:49:20 -66.451459 0.403486 BFGS: 129 17:49:20 -66.465101 0.392780 BFGS: 130 17:49:21 -66.478633 0.378435 BFGS: 131 17:49:22 -66.491981 0.359896 BFGS: 132 17:49:23 -66.505066 0.337370 BFGS: 133 17:49:25 -66.517746 0.322307 BFGS: 134 17:49:25 -66.530047 0.315906 BFGS: 135 17:49:26 -66.541922 0.310419 BFGS: 136 17:49:27 -66.553415 0.305532 BFGS: 137 17:49:27 -66.564503 0.302167 BFGS: 138 17:49:28 -66.575292 0.299840 BFGS: 139 17:49:29 -66.585781 0.299471 BFGS: 140 17:49:30 -66.596152 0.300112 BFGS: 141 17:49:31 -66.606363 0.306080 BFGS: 142 17:49:32 -66.616919 0.313741 BFGS: 143 17:49:33 -66.628038 0.321746 BFGS: 144 17:49:33 -66.638469 0.329901 BFGS: 145 17:49:33 -66.650137 0.337467 BFGS: 146 17:49:33 -66.660540 0.344984 BFGS: 147 17:49:33 -66.672824 0.351718 BFGS: 148 17:49:33 -66.684140 0.357761 BFGS: 149 17:49:33 -66.696956 0.366650 BFGS: 150 17:49:33 -66.709784 0.376044 BFGS: 151 17:49:34 -66.724159 0.389633 BFGS: 152 17:49:34 -66.739035 0.406880 BFGS: 153 17:49:34 -66.754339 0.419638 BFGS: 154 17:49:34 -66.771287 0.450307 BFGS: 155 17:49:34 -66.787888 0.488936 BFGS: 156 17:49:34 -66.808005 0.528596 BFGS: 157 17:49:34 -66.829012 0.565036 BFGS: 158 17:49:34 -66.854481 0.594718 BFGS: 159 17:49:34 -66.882909 0.617584 BFGS: 160 17:49:34 -66.916488 0.635711 BFGS: 161 17:49:34 -66.959524 0.631523 BFGS: 162 17:49:34 -67.001953 0.592751 BFGS: 163 17:49:34 -67.041038 0.516215 BFGS: 164 17:49:34 -67.079766 0.698237 BFGS: 165 17:49:35 -67.121813 0.896354 BFGS: 166 17:49:35 -67.172697 1.018509 BFGS: 167 17:49:36 -67.228436 0.885688 BFGS: 168 17:49:36 -67.274420 0.774616 BFGS: 169 17:49:37 -67.342277 0.879648 BFGS: 170 17:49:38 -67.385136 0.864150 BFGS: 171 17:49:39 -67.521572 1.012831 BFGS: 172 17:49:39 -67.613657 0.650867 BFGS: 173 17:49:40 -67.651741 0.510763 BFGS: 174 17:49:40 -67.674890 0.361446 BFGS: 175 17:49:41 -67.728825 0.613180 BFGS: 176 17:49:41 -67.755911 0.516396 BFGS: 177 17:49:43 -67.769960 0.230869 BFGS: 178 17:49:43 -67.777614 0.176539 BFGS: 179 17:49:44 -67.784359 0.233970 BFGS: 180 17:49:45 -67.791448 0.256595 BFGS: 181 17:49:45 -67.797411 0.242171 BFGS: 182 17:49:46 -67.802187 0.187999 BFGS: 183 17:49:47 -67.808182 0.156437 BFGS: 184 17:49:47 -67.811115 0.185658 BFGS: 185 17:49:48 -67.815332 0.189121 BFGS: 186 17:49:49 -67.818536 0.143286 BFGS: 187 17:49:50 -67.821124 0.156704 BFGS: 188 17:49:50 -67.823342 0.117805 BFGS: 189 17:49:51 -67.825767 0.145434 BFGS: 190 17:49:51 -67.829110 0.189721 BFGS: 191 17:49:51 -67.832907 0.291393 BFGS: 192 17:49:52 -67.836484 0.286017 BFGS: 193 17:49:52 -67.838849 0.161664 BFGS: 194 17:49:53 -67.840489 0.113161 BFGS: 195 17:49:54 -67.842139 0.194323 BFGS: 196 17:49:55 -67.844416 0.209171 BFGS: 197 17:49:56 -67.845812 0.396378 BFGS: 198 17:49:57 -67.848982 0.189545 BFGS: 199 17:49:58 -67.851450 0.086978 BFGS: 200 17:49:58 -67.854528 0.138130 BFGS: 201 17:49:59 -67.857396 0.184415 BFGS: 202 17:49:59 -67.860162 0.177825 BFGS: 203 17:50:00 -67.862767 0.102046 BFGS: 204 17:50:01 -67.864581 0.082599 BFGS: 205 17:50:02 -67.866081 0.095384 BFGS: 206 17:50:03 -67.868364 0.124542 BFGS: 207 17:50:03 -67.870605 0.444450 BFGS: 208 17:50:04 -67.873646 0.404225 BFGS: 209 17:50:04 -67.876984 0.112839 BFGS: 210 17:50:05 -67.881082 0.155846 BFGS: 211 17:50:05 -67.885235 0.180817 BFGS: 212 17:50:06 -67.890310 0.217957 BFGS: 213 17:50:07 -67.894937 0.157032 BFGS: 214 17:50:08 -67.898214 0.165976 BFGS: 215 17:50:09 -67.900133 0.324657 BFGS: 216 17:50:10 -67.900516 0.301200 BFGS: 217 17:50:11 -67.902444 0.081930 BFGS: 218 17:50:11 -67.903755 0.132754 BFGS: 219 17:50:12 -67.905785 0.184486 BFGS: 220 17:50:13 -67.904196 0.244135 BFGS: 221 17:50:14 -67.907731 0.119733 BFGS: 222 17:50:15 -67.908370 0.070443 BFGS: 223 17:50:16 -67.910141 0.140365 BFGS: 224 17:50:17 -67.911039 0.154538 BFGS: 225 17:50:18 -67.912539 0.129415 BFGS: 226 17:50:18 -67.913606 0.095716 BFGS: 227 17:50:19 -67.914799 0.069805 BFGS: 228 17:50:20 -67.915034 0.226354 BFGS: 229 17:50:21 -67.916452 0.103623 BFGS: 230 17:50:22 -67.917157 0.056083 BFGS: 231 17:50:22 -67.918521 0.057772 BFGS: 232 17:50:23 -67.919626 0.094591 BFGS: 233 17:50:24 -67.920541 0.082875 BFGS: 234 17:50:25 -67.921038 0.044864 BFGS: 235 17:50:25 -67.921588 0.083028 BFGS: 236 17:50:25 -67.919717 0.283233 BFGS: 237 17:50:25 -67.922536 0.189505 BFGS: 238 17:50:25 -67.922961 0.117903 BFGS: 239 17:50:26 -67.925408 0.103258 BFGS: 240 17:50:26 -67.926743 0.211139 BFGS: 241 17:50:26 -67.927642 0.129909 BFGS: 242 17:50:27 -67.928615 0.123067 BFGS: 243 17:50:27 -67.930207 0.171803 BFGS: 244 17:50:27 -67.931814 0.202922 BFGS: 245 17:50:27 -67.934604 0.188958 BFGS: 246 17:50:28 -67.936285 0.143599 BFGS: 247 17:50:28 -67.937970 0.164572 BFGS: 248 17:50:28 -67.938963 0.079700 BFGS: 249 17:50:29 -67.940150 0.304799 BFGS: 250 17:50:29 -67.941305 0.313069 BFGS: 251 17:50:30 -67.942999 0.260401 BFGS: 252 17:50:31 -67.944224 0.236007 BFGS: 253 17:50:32 -67.946082 0.138034 BFGS: 254 17:50:33 -67.947267 0.219333 BFGS: 255 17:50:34 -67.947658 0.399536 BFGS: 256 17:50:35 -67.948647 0.185242 BFGS: 257 17:50:35 -67.949377 0.111597 BFGS: 258 17:50:36 -67.950688 0.042171 BFGS: 259 17:50:37 -67.952842 0.076933 BFGS: 260 17:50:37 -67.954914 0.113498 BFGS: 261 17:50:38 -67.957311 0.133683 BFGS: 262 17:50:39 -67.960147 0.136580 BFGS: 263 17:50:39 -67.962692 0.260186 BFGS: 264 17:50:40 -67.965869 0.135998 BFGS: 265 17:50:41 -67.968038 0.183000 BFGS: 266 17:50:41 -67.970138 0.202446 BFGS: 267 17:50:42 -67.971820 0.110748 BFGS: 268 17:50:42 -67.972418 0.113228 BFGS: 269 17:50:43 -67.973357 0.085419 BFGS: 270 17:50:43 -67.974887 0.137225 BFGS: 271 17:50:43 -67.977252 0.101869 BFGS: 272 17:50:44 -67.979413 0.263390 BFGS: 273 17:50:45 -67.981456 0.168055 BFGS: 274 17:50:45 -67.982326 0.305168 BFGS: 275 17:50:46 -67.983243 0.160085 BFGS: 276 17:50:47 -67.983997 0.081121 BFGS: 277 17:50:48 -67.984825 0.117273 BFGS: 278 17:50:48 -67.985842 0.108122 BFGS: 279 17:50:49 -67.987335 0.106848 BFGS: 280 17:50:49 -67.988842 0.102312 BFGS: 281 17:50:49 -67.991030 0.089720 BFGS: 282 17:50:50 -67.992737 0.113141 BFGS: 283 17:50:50 -67.994909 0.133826 BFGS: 284 17:50:51 -67.996043 0.188284 BFGS: 285 17:50:51 -67.997651 0.263074 BFGS: 286 17:50:52 -67.998914 0.279083 BFGS: 287 17:50:52 -68.001385 0.271813 BFGS: 288 17:50:53 -68.003715 0.258990 BFGS: 289 17:50:54 -68.005855 0.246145 BFGS: 290 17:50:54 -68.007900 0.225535 BFGS: 291 17:50:55 -68.009852 0.203982 BFGS: 292 17:50:55 -68.011666 0.175923 BFGS: 293 17:50:56 -68.013273 0.154153 BFGS: 294 17:50:56 -68.014676 0.112581 BFGS: 295 17:50:57 -68.015728 0.128596 BFGS: 296 17:50:57 -68.016673 0.132407 BFGS: 297 17:50:58 -68.017154 0.079871 BFGS: 298 17:50:58 -68.017718 0.079088 BFGS: 299 17:50:58 -68.018586 0.096168 BFGS: 300 17:50:59 -68.019838 0.104109 BFGS: 301 17:50:59 -68.021530 0.109844 BFGS: 302 17:51:00 -68.023707 0.116133 BFGS: 303 17:51:00 -68.026345 0.088865 BFGS: 304 17:51:01 -68.029691 0.103953 BFGS: 305 17:51:02 -68.030867 0.234094 BFGS: 306 17:51:02 -68.031251 0.310313 BFGS: 307 17:51:03 -68.031891 0.098678 BFGS: 308 17:51:03 -68.032524 0.096794 BFGS: 309 17:51:03 -68.033124 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17:52:08 -68.423127 0.119439 BFGS: 693 17:52:08 -68.423617 0.110783 BFGS: 694 17:52:08 -68.424033 0.099417 BFGS: 695 17:52:08 -68.424367 0.091491 BFGS: 696 17:52:08 -68.424614 0.056375 BFGS: 697 17:52:09 -68.424725 0.168433 BFGS: 698 17:52:09 -68.424813 0.013262 BFGS: 699 17:52:09 -68.424834 0.036380 BFGS: 700 17:52:09 -68.424856 0.046455 BFGS: 701 17:52:09 -68.424867 0.026902 BFGS: 702 17:52:09 -68.424871 0.028750 BFGS: 703 17:52:09 -68.424870 0.027467 BFGS: 704 17:52:09 -68.424871 0.026288 BFGS: 705 17:52:09 -68.424872 0.025784 BFGS: 706 17:52:09 -68.424873 0.025372 BFGS: 707 17:52:09 -68.424876 0.025103 BFGS: 708 17:52:10 -68.424884 0.025063 BFGS: 709 17:52:10 -68.424905 0.025626 BFGS: 710 17:52:10 -68.424960 0.033947 BFGS: 711 17:52:11 -68.425094 0.045098 BFGS: 712 17:52:11 -68.425256 0.050251 BFGS: 713 17:52:12 -68.425441 0.052045 BFGS: 714 17:52:12 -68.425639 0.052215 BFGS: 715 17:52:13 -68.425837 0.051211 BFGS: 716 17:52:14 -68.426028 0.049291 BFGS: 717 17:52:14 -68.426201 0.046505 BFGS: 718 17:52:15 -68.426352 0.042826 BFGS: 719 17:52:16 -68.426474 0.038131 BFGS: 720 17:52:16 -68.426563 0.034242 BFGS: 721 17:52:17 -68.426618 0.031353 BFGS: 722 17:52:17 -68.426634 0.028170 BFGS: 723 17:52:17 -68.426635 0.027175 BFGS: 724 17:52:17 -68.426635 0.026161 BFGS: 725 17:52:18 -68.426635 0.025963 BFGS: 726 17:52:18 -68.426634 0.025861 BFGS: 727 17:52:19 -68.426635 0.025828 BFGS: 728 17:52:19 -68.426635 0.026066 BFGS: 729 17:52:20 -68.426635 0.026480 BFGS: 730 17:52:21 -68.426638 0.027483 BFGS: 731 17:52:21 -68.426645 0.028888 BFGS: 732 17:52:22 -68.426664 0.031592 BFGS: 733 17:52:22 -68.426709 0.033865 BFGS: 734 17:52:23 -68.426776 0.037384 BFGS: 735 17:52:23 -68.426854 0.037490 BFGS: 736 17:52:23 -68.426950 0.038203 BFGS: 737 17:52:23 -68.427055 0.037870 BFGS: 738 17:52:23 -68.427174 0.037528 BFGS: 739 17:52:24 -68.427299 0.039106 BFGS: 740 17:52:24 -68.427435 0.043349 BFGS: 741 17:52:25 -68.427570 0.056214 BFGS: 742 17:52:25 -68.427717 0.052355 BFGS: 743 17:52:26 -68.427847 0.077239 BFGS: 744 17:52:26 -68.427997 0.060190 BFGS: 745 17:52:26 -68.428116 0.086468 BFGS: 746 17:52:26 -68.428246 0.077411 BFGS: 747 17:52:26 -68.428351 0.090365 BFGS: 748 17:52:27 -68.428449 0.077528 BFGS: 749 17:52:27 -68.428520 0.090775 BFGS: 750 17:52:27 -68.428581 0.057742 BFGS: 751 17:52:27 -68.428611 0.089805 BFGS: 752 17:52:27 -68.428644 0.039970 BFGS: 753 17:52:27 -68.428667 0.054503 BFGS: 754 17:52:27 -68.428706 0.048772 BFGS: 755 17:52:27 -68.428745 0.043865 BFGS: 756 17:52:27 -68.428776 0.032511 BFGS: 757 17:52:27 -68.428794 0.030559 BFGS: 758 17:52:28 -68.428807 0.008563 BFGS: 759 17:52:28 -68.428808 0.037379 BFGS: 760 17:52:28 -68.428815 0.007342 BFGS: 761 17:52:28 -68.428818 0.005640 BFGS: 762 17:52:28 -68.428819 0.004108 BFGS: 763 17:52:29 -68.428819 0.004598 BFGS: 764 17:52:29 -68.428818 0.004390 BFGS: 765 17:52:29 -68.428818 0.004021 BFGS: 766 17:52:29 -68.428818 0.004085 BFGS: 767 17:52:30 -68.428818 0.004697 BFGS: 768 17:52:30 -68.428818 0.006444 BFGS: 769 17:52:31 -68.428819 0.008939 BFGS: 770 17:52:31 -68.428821 0.012103 BFGS: 771 17:52:31 -68.428826 0.014407 BFGS: 772 17:52:31 -68.428838 0.014882 BFGS: 773 17:52:31 -68.428870 0.022598 BFGS: 774 17:52:32 -68.428925 0.027598 BFGS: 775 17:52:32 -68.428591 0.477351 BFGS: 776 17:52:32 -68.428887 0.314435 BFGS: 777 17:52:32 -68.429018 0.245663 BFGS: 778 17:52:32 -68.429223 0.115514 BFGS: 779 17:52:32 -68.429303 0.058613 BFGS: 780 17:52:32 -68.429376 0.013982 BFGS: 781 17:52:33 -68.429425 0.021880 BFGS: 782 17:52:33 -68.429459 0.070562 BFGS: 783 17:52:33 -68.429487 0.084647 BFGS: 784 17:52:34 -68.429536 0.116770 BFGS: 785 17:52:34 -68.429574 0.105826 BFGS: 786 17:52:34 -68.429621 0.137040 BFGS: 787 17:52:35 -68.429666 0.109639 BFGS: 788 17:52:35 -68.429729 0.137869 BFGS: 789 17:52:35 -68.429810 0.110244 BFGS: 790 17:52:35 -68.429923 0.204572 BFGS: 791 17:52:35 -68.430115 0.016752 BFGS: 792 17:52:36 -68.429913 0.476764 BFGS: 793 17:52:36 -68.430278 0.123750 BFGS: 794 17:52:36 -68.430400 0.050201 BFGS: 795 17:52:36 -68.430617 0.087927 BFGS: 796 17:52:37 -68.430387 0.550984 BFGS: 797 17:52:37 -68.430776 0.031656 BFGS: 798 17:52:37 -68.430864 0.042457 BFGS: 799 17:52:38 -68.430985 0.326148 BFGS: 800 17:52:38 -68.431097 0.083978 BFGS: 801 17:52:38 -68.431217 0.072772 BFGS: 802 17:52:38 -68.431378 0.226061 BFGS: 803 17:52:38 -68.431557 0.236497 BFGS: 804 17:52:39 -68.431880 0.009893 BFGS: 805 17:52:39 -68.432067 0.253964 BFGS: 806 17:52:39 -68.432259 0.203217 BFGS: 807 17:52:40 -68.432611 0.097803 BFGS: 808 17:52:40 -68.432512 0.485444 BFGS: 809 17:52:40 -68.433021 0.018821 BFGS: 810 17:52:40 -68.433183 0.037264 BFGS: 811 17:52:40 -68.433344 0.260298 BFGS: 812 17:52:40 -68.433515 0.196449 BFGS: 813 17:52:40 -68.433859 0.130298 BFGS: 814 17:52:40 -68.433953 0.439488 BFGS: 815 17:52:40 -68.434362 0.076606 BFGS: 816 17:52:40 -68.434523 0.130893 BFGS: 817 17:52:40 -68.434748 0.201501 BFGS: 818 17:52:40 -68.434851 0.063132 BFGS: 819 17:52:40 -68.435045 0.212578 BFGS: 820 17:52:40 -68.435233 0.125642 BFGS: 821 17:52:40 -68.435383 0.211643 BFGS: 822 17:52:40 -68.435534 0.097467 BFGS: 823 17:52:40 -68.435649 0.136787 BFGS: 824 17:52:40 -68.435785 0.127352 BFGS: 825 17:52:40 -68.435947 0.108342 BFGS: 826 17:52:40 -68.436080 0.024781 BFGS: 827 17:52:40 -68.435967 0.343998 BFGS: 828 17:52:40 -68.436188 0.018174 BFGS: 829 17:52:40 -68.436250 0.014430 BFGS: 830 17:52:40 -68.436287 0.266047 BFGS: 831 17:52:41 -68.436396 0.016140 BFGS: 832 17:52:41 -68.436467 0.025002 BFGS: 833 17:52:41 -68.436365 0.351247 BFGS: 834 17:52:41 -68.436552 0.019067 BFGS: 835 17:52:41 -68.436587 0.020013 BFGS: 836 17:52:41 -68.436489 0.275852 BFGS: 837 17:52:41 -68.436618 0.021389 BFGS: 838 17:52:41 -68.436633 0.030596 BFGS: 839 17:52:41 -68.436619 0.183583 BFGS: 840 17:52:41 -68.436662 0.041103 BFGS: 841 17:52:41 -68.436674 0.046050 BFGS: 842 17:52:41 -68.436686 0.148036 BFGS: 843 17:52:41 -68.436716 0.037792 BFGS: 844 17:52:41 -68.436729 0.030339 BFGS: 845 17:52:41 -68.436748 0.070062 BFGS: 846 17:52:41 -68.436757 0.025998 BFGS: 847 17:52:41 -68.436764 0.026576 BFGS: 848 17:52:41 -68.436769 0.032840 BFGS: 849 17:52:41 -68.436772 0.027505 BFGS: 850 17:52:41 -68.436773 0.028171 BFGS: 851 17:52:41 -68.436773 0.028277 BFGS: 852 17:52:41 -68.436773 0.028478 BFGS: 853 17:52:42 -68.436773 0.028610 BFGS: 854 17:52:42 -68.436773 0.028671 BFGS: 855 17:52:42 -68.436773 0.028660 BFGS: 856 17:52:42 -68.436773 0.028600 BFGS: 857 17:52:43 -68.436773 0.028574 BFGS: 858 17:52:43 -68.436774 0.028477 BFGS: 859 17:52:43 -68.436774 0.028450 BFGS: 860 17:52:43 -68.436775 0.028307 BFGS: 861 17:52:43 -68.436776 0.028342 BFGS: 862 17:52:43 -68.436780 0.028231 BFGS: 863 17:52:43 -68.436790 0.028561 BFGS: 864 17:52:43 -68.436816 0.031881 BFGS: 865 17:52:44 -68.436857 0.041656 BFGS: 866 17:52:44 -68.436900 0.047994 BFGS: 867 17:52:44 -68.436944 0.050979 BFGS: 868 17:52:44 -68.436988 0.051764 BFGS: 869 17:52:44 -68.437031 0.051072 BFGS: 870 17:52:44 -68.437071 0.049256 BFGS: 871 17:52:44 -68.437107 0.047119 BFGS: 872 17:52:44 -68.437140 0.043070 BFGS: 873 17:52:44 -68.437168 0.045516 BFGS: 874 17:52:44 -68.437190 0.014151 BFGS: 875 17:52:44 -68.437209 0.039926 BFGS: 876 17:52:45 -68.437223 0.039913 BFGS: 877 17:52:45 -68.437235 0.029666 BFGS: 878 17:52:45 -68.437243 0.030903 BFGS: 879 17:52:45 -68.437251 0.003491 BFGS: 880 17:52:45 -68.437245 0.075276 BFGS: 881 17:52:46 -68.437259 0.001366 BFGS: 882 17:52:46 -68.437262 0.001769 BFGS: 883 17:52:46 -68.437263 0.019769 BFGS: 884 17:52:47 -68.437265 0.004023 BFGS: 885 17:52:47 -68.437265 0.001841 BFGS: 886 17:52:47 -68.437265 0.001647 BFGS: 887 17:52:48 -68.437265 0.000272 BFGS: 888 17:52:48 -68.437265 0.000042 BFGS: 889 17:52:48 -68.437265 0.000063 BFGS: 890 17:52:48 -68.437265 0.000011 BFGS: 891 17:52:48 -68.437265 0.000006 BFGS: 892 17:52:48 -68.437265 0.000006 BFGS: 893 17:52:48 -68.437265 0.000001 BFGS: 894 17:52:48 -68.437265 0.000000 BFGS: 895 17:52:48 -68.437265 0.000000 BFGS: 896 17:52:48 -68.437265 0.000000 BFGS: 897 17:52:48 -68.437265 0.000000 Minimization converged after 897 steps. Maximum force component: 4.3533323845488496e-09 eV/Angstrom Maximum stress component: 9.912753275860701e-12 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 = [[0.30233671 0.64492639 0.82001496] [0.69766329 0.35507361 0.17998504] [0.44148311 0.02396657 0.17424052] [0.55851689 0.97603343 0.82575948] [0.59375865 0.90030136 0.07309521] [0.40624135 0.09969864 0.92690479] [0.00896178 0.37217133 0.60328759] [0.99103822 0.62782867 0.39671241] [0.00462727 0.36275841 0.80100693] [0.99537273 0.63724159 0.19899307] [0.20486222 0.34661402 0.19029106] [0.79513778 0.65338598 0.80970894] [0.12015034 0.33324774 0.43934648] [0.87984966 0.66675226 0.56065352] [0.66438071 0.86279519 0.88999298] [0.33561929 0.13720481 0.11000702] [0.88739648 0.68796965 0.06751241] [0.11260352 0.31203035 0.93248759] [0.9240302 0.01774483 0.49848104] [0.0759698 0.98225517 0.50151896] [0.52451684 0.94328878 0.18730722] [0.47548316 0.05671122 0.81269278] [0.94295714 0.40991391 0.71949136] [0.05704286 0.59008609 0.28050864]] cellpar = Cell([[8.019083086153838, 0.3873195138666897, -0.8843508017760724], [0.3758633651708324, 9.949645024919871, 0.48854389400894915], [0.8888814499548034, -3.1526286426251677, 7.67439513284909]]) forces = [[ 4.46490815e-11 3.93881819e-10 1.12366759e-10] [-4.46490815e-11 -3.93881819e-10 -1.12366759e-10] [ 1.84819200e-10 -7.43371084e-10 -3.47575319e-10] [-1.84819200e-10 7.43371084e-10 3.47575319e-10] [-7.65764030e-10 -1.37752831e-09 1.16117422e-09] [ 7.65764030e-10 1.37752831e-09 -1.16117422e-09] [ 1.27009703e-09 -4.19596888e-10 5.89329481e-10] [-1.27009703e-09 4.19596888e-10 -5.89329481e-10] [ 1.84592173e-09 -1.86681834e-09 9.85932308e-10] [-1.84592173e-09 1.86681834e-09 -9.85932308e-10] [-4.09560531e-12 3.77471397e-10 -8.72001219e-10] [ 4.09560531e-12 -3.77471397e-10 8.72001219e-10] [-1.94788622e-10 5.21810874e-10 -8.66732164e-10] [ 1.94788622e-10 -5.21810874e-10 8.66732164e-10] [ 6.95129016e-10 8.78051563e-10 -1.84012246e-09] [-6.95129016e-10 -8.78051563e-10 1.84012246e-09] [-1.00978654e-09 8.95417821e-10 -2.49599568e-09] [ 1.00978654e-09 -8.95417821e-10 2.49599568e-09] [-2.96864148e-09 8.08376209e-10 4.18059406e-10] [ 2.96864148e-09 -8.08376209e-10 -4.18059406e-10] [ 2.53930867e-11 1.34711371e-09 4.96357400e-10] [-2.53930867e-11 -1.34711371e-09 -4.96357400e-10] [-4.35333238e-09 3.31513210e-09 -2.52606136e-09] [ 4.35333238e-09 -3.31513210e-09 2.52606136e-09]] stress = [-6.08826601e-12 -3.36250943e-12 7.42794853e-12 7.54278307e-12 -2.24227507e-13 9.91275328e-12] energy per atom = -2.797226523716105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0