element(s): ['Cl', 'O'] AFLOW prototype label: A2B_tI24_141_h_e Parameter names: ['a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9676', '1.2305964', '0.094491096', '0.43054064', '0.19196707'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'O'] representative atom coordinates = [[0. 0.18054064 0.31696707] [0. 0. 0.2194911 ]] spacegroup = 141 cell = [[7.9676, 0, 0], [0, 7.9676, 0], [0, 0, 9.8049]] ========================================= Step Time Energy fmax BFGS: 0 17:09:37 62.687360 8.040721 BFGS: 1 17:09:38 53.812977 6.818758 BFGS: 2 17:09:38 46.768481 5.769178 BFGS: 3 17:09:39 41.119041 4.853294 BFGS: 4 17:09:39 36.564407 4.047144 BFGS: 5 17:09:39 32.886276 3.335739 BFGS: 6 17:09:39 30.106029 2.801838 BFGS: 7 17:09:40 28.028720 2.674158 BFGS: 8 17:09:40 26.421345 2.556009 BFGS: 9 17:09:40 25.134347 2.455527 BFGS: 10 17:09:41 24.068792 2.402848 BFGS: 11 17:09:41 23.158017 2.357013 BFGS: 12 17:09:41 22.360074 2.315660 BFGS: 13 17:09:42 21.652400 2.277534 BFGS: 14 17:09:42 21.010288 2.241343 BFGS: 15 17:09:43 20.417197 2.206250 BFGS: 16 17:09:44 19.862058 2.171724 BFGS: 17 17:09:44 19.337486 2.137427 BFGS: 18 17:09:45 18.838590 2.103161 BFGS: 19 17:09:45 18.362186 2.068818 BFGS: 20 17:09:45 17.906252 2.034355 BFGS: 21 17:09:46 17.469556 1.999778 BFGS: 22 17:09:46 17.051392 1.965125 BFGS: 23 17:09:46 16.651376 1.930461 BFGS: 24 17:09:47 16.269308 1.895864 BFGS: 25 17:09:47 15.905054 1.861425 BFGS: 26 17:09:47 15.558465 1.827240 BFGS: 27 17:09:47 15.229316 1.793407 BFGS: 28 17:09:48 14.917263 1.760019 BFGS: 29 17:09:48 14.621818 1.727164 BFGS: 30 17:09:48 14.342339 1.694924 BFGS: 31 17:09:48 14.078037 1.663367 BFGS: 32 17:09:49 13.827986 1.632552 BFGS: 33 17:09:49 13.591156 1.602526 BFGS: 34 17:09:49 13.357670 1.573321 BFGS: 35 17:09:49 13.134252 1.544642 BFGS: 36 17:09:49 12.920355 1.516708 BFGS: 37 17:09:49 12.714794 1.489488 BFGS: 38 17:09:49 12.516355 1.462943 BFGS: 39 17:09:49 12.323754 1.437028 BFGS: 40 17:09:50 12.135579 1.411690 BFGS: 41 17:09:50 11.950203 1.386872 BFGS: 42 17:09:50 11.765690 1.362513 BFGS: 43 17:09:50 11.581666 1.338721 BFGS: 44 17:09:51 11.396053 1.315335 BFGS: 45 17:09:51 11.203279 1.292171 BFGS: 46 17:09:51 10.991169 1.268895 BFGS: 47 17:09:51 10.726420 1.244775 BFGS: 48 17:09:51 10.285490 1.503151 BFGS: 49 17:09:51 9.383746 2.476483 BFGS: 50 17:09:51 8.168871 3.242972 BFGS: 51 17:09:51 6.750508 3.528001 BFGS: 52 17:09:52 5.354870 3.137193 BFGS: 53 17:09:52 4.179846 2.758733 BFGS: 54 17:09:52 2.207978 8.944456 BFGS: 55 17:09:52 -4.754711 22.895171 BFGS: 56 17:09:52 -11.162224 8.479211 BFGS: 57 17:09:52 -12.416033 1.037740 BFGS: 58 17:09:52 -12.562428 1.021434 BFGS: 59 17:09:52 -12.679203 1.157706 BFGS: 60 17:09:52 -12.795433 1.527070 BFGS: 61 17:09:52 -12.912928 1.770821 BFGS: 62 17:09:52 -13.031485 1.940464 BFGS: 63 17:09:52 -13.150705 2.060744 BFGS: 64 17:09:52 -13.270211 2.145723 BFGS: 65 17:09:52 -13.389674 2.204372 BFGS: 66 17:09:52 -13.508815 2.242895 BFGS: 67 17:09:52 -13.627397 2.265821 BFGS: 68 17:09:52 -13.745220 2.276582 BFGS: 69 17:09:52 -13.862120 2.277833 BFGS: 70 17:09:53 -13.977965 2.271659 BFGS: 71 17:09:53 -14.092649 2.259704 BFGS: 72 17:09:53 -14.206088 2.243276 BFGS: 73 17:09:53 -14.318218 2.223409 BFGS: 74 17:09:53 -14.428992 2.200927 BFGS: 75 17:09:53 -14.538377 2.176480 BFGS: 76 17:09:53 -14.646348 2.150583 BFGS: 77 17:09:53 -14.752891 2.123643 BFGS: 78 17:09:53 -14.857999 2.095981 BFGS: 79 17:09:53 -14.961670 2.067847 BFGS: 80 17:09:53 -15.063905 2.039439 BFGS: 81 17:09:53 -15.164710 2.010910 BFGS: 82 17:09:53 -15.264093 1.982380 BFGS: 83 17:09:53 -15.362064 1.953941 BFGS: 84 17:09:53 -15.458636 1.925664 BFGS: 85 17:09:53 -15.553821 1.897605 BFGS: 86 17:09:53 -15.647632 1.869805 BFGS: 87 17:09:53 -15.740085 1.842294 BFGS: 88 17:09:53 -15.831195 1.815097 BFGS: 89 17:09:53 -15.920975 1.788228 BFGS: 90 17:09:53 -16.009444 1.761702 BFGS: 91 17:09:53 -16.096615 1.735524 BFGS: 92 17:09:54 -16.182504 1.709702 BFGS: 93 17:09:54 -16.267129 1.684237 BFGS: 94 17:09:54 -16.350504 1.659130 BFGS: 95 17:09:54 -16.432646 1.634380 BFGS: 96 17:09:55 -16.513570 1.609988 BFGS: 97 17:09:55 -16.593292 1.585949 BFGS: 98 17:09:55 -16.671828 1.562262 BFGS: 99 17:09:56 -16.749193 1.538922 BFGS: 100 17:09:56 -16.825403 1.515927 BFGS: 101 17:09:56 -16.900472 1.493273 BFGS: 102 17:09:57 -16.974417 1.470954 BFGS: 103 17:09:57 -17.047252 1.448967 BFGS: 104 17:09:57 -17.118992 1.427308 BFGS: 105 17:09:57 -17.189652 1.405973 BFGS: 106 17:09:58 -17.259247 1.384956 BFGS: 107 17:09:58 -17.327791 1.364253 BFGS: 108 17:09:58 -17.395297 1.343860 BFGS: 109 17:09:58 -17.461782 1.323773 BFGS: 110 17:09:58 -17.527258 1.303986 BFGS: 111 17:09:59 -17.591739 1.284497 BFGS: 112 17:09:59 -17.655239 1.265299 BFGS: 113 17:09:59 -17.717772 1.246390 BFGS: 114 17:09:59 -17.779352 1.227765 BFGS: 115 17:10:00 -17.839990 1.209420 BFGS: 116 17:10:00 -17.899701 1.191349 BFGS: 117 17:10:00 -17.958497 1.173551 BFGS: 118 17:10:00 -18.016391 1.156020 BFGS: 119 17:10:00 -18.073396 1.138752 BFGS: 120 17:10:00 -18.129524 1.121743 BFGS: 121 17:10:01 -18.184787 1.104990 BFGS: 122 17:10:01 -18.239199 1.088489 BFGS: 123 17:10:01 -18.292770 1.072236 BFGS: 124 17:10:02 -18.345512 1.056226 BFGS: 125 17:10:02 -18.397438 1.040458 BFGS: 126 17:10:02 -18.448558 1.024926 BFGS: 127 17:10:02 -18.498884 1.009627 BFGS: 128 17:10:03 -18.548428 0.994558 BFGS: 129 17:10:03 -18.597201 0.979715 BFGS: 130 17:10:03 -18.645213 0.965095 BFGS: 131 17:10:03 -18.692475 0.950694 BFGS: 132 17:10:03 -18.738999 0.936509 BFGS: 133 17:10:04 -18.784794 0.922537 BFGS: 134 17:10:04 -18.829871 0.908775 BFGS: 135 17:10:04 -18.874240 0.895219 BFGS: 136 17:10:04 -18.917911 0.881867 BFGS: 137 17:10:04 -18.960895 0.868714 BFGS: 138 17:10:04 -19.003201 0.855759 BFGS: 139 17:10:04 -19.044839 0.842998 BFGS: 140 17:10:04 -19.085819 0.830428 BFGS: 141 17:10:04 -19.126150 0.818047 BFGS: 142 17:10:04 -19.165841 0.805851 BFGS: 143 17:10:04 -19.204902 0.793838 BFGS: 144 17:10:05 -19.243341 0.782004 BFGS: 145 17:10:05 -19.281168 0.770348 BFGS: 146 17:10:05 -19.318392 0.758867 BFGS: 147 17:10:05 -19.355021 0.747557 BFGS: 148 17:10:05 -19.391064 0.736417 BFGS: 149 17:10:05 -19.426529 0.725443 BFGS: 150 17:10:05 -19.461425 0.714634 BFGS: 151 17:10:05 -19.495760 0.703986 BFGS: 152 17:10:06 -19.529543 0.693497 BFGS: 153 17:10:06 -19.562780 0.683166 BFGS: 154 17:10:06 -19.595481 0.672988 BFGS: 155 17:10:06 -19.627653 0.662963 BFGS: 156 17:10:06 -19.659303 0.653088 BFGS: 157 17:10:06 -19.690440 0.643360 BFGS: 158 17:10:07 -19.721071 0.633777 BFGS: 159 17:10:07 -19.751202 0.624338 BFGS: 160 17:10:07 -19.780843 0.615039 BFGS: 161 17:10:07 -19.809999 0.605879 BFGS: 162 17:10:08 -19.838678 0.596856 BFGS: 163 17:10:08 -19.866887 0.587967 BFGS: 164 17:10:08 -19.894632 0.579211 BFGS: 165 17:10:08 -19.921921 0.570585 BFGS: 166 17:10:09 -19.948761 0.562088 BFGS: 167 17:10:09 -19.975157 0.553717 BFGS: 168 17:10:09 -20.001117 0.545471 BFGS: 169 17:10:09 -20.026646 0.537347 BFGS: 170 17:10:09 -20.051752 0.529345 BFGS: 171 17:10:09 -20.076440 0.521461 BFGS: 172 17:10:09 -20.100717 0.513694 BFGS: 173 17:10:10 -20.124589 0.506043 BFGS: 174 17:10:10 -20.148061 0.498506 BFGS: 175 17:10:10 -20.171140 0.491080 BFGS: 176 17:10:10 -20.193831 0.483764 BFGS: 177 17:10:10 -20.216141 0.476557 BFGS: 178 17:10:10 -20.238075 0.469457 BFGS: 179 17:10:10 -20.259638 0.462462 BFGS: 180 17:10:10 -20.280836 0.455570 BFGS: 181 17:10:11 -20.301674 0.448780 BFGS: 182 17:10:11 -20.322158 0.442091 BFGS: 183 17:10:11 -20.342293 0.435500 BFGS: 184 17:10:11 -20.362085 0.429007 BFGS: 185 17:10:11 -20.381538 0.422610 BFGS: 186 17:10:11 -20.400658 0.416307 BFGS: 187 17:10:11 -20.419448 0.410096 BFGS: 188 17:10:11 -20.437916 0.403978 BFGS: 189 17:10:12 -20.456064 0.397949 BFGS: 190 17:10:12 -20.473899 0.392009 BFGS: 191 17:10:12 -20.491425 0.386157 BFGS: 192 17:10:12 -20.508645 0.380390 BFGS: 193 17:10:12 -20.525566 0.374709 BFGS: 194 17:10:12 -20.542192 0.369110 BFGS: 195 17:10:12 -20.558526 0.363594 BFGS: 196 17:10:12 -20.574574 0.358159 BFGS: 197 17:10:12 -20.590339 0.352803 BFGS: 198 17:10:12 -20.605827 0.347526 BFGS: 199 17:10:12 -20.621041 0.342327 BFGS: 200 17:10:13 -20.635985 0.337203 BFGS: 201 17:10:13 -20.650663 0.332154 BFGS: 202 17:10:13 -20.665081 0.327180 BFGS: 203 17:10:13 -20.679240 0.322277 BFGS: 204 17:10:13 -20.693147 0.317447 BFGS: 205 17:10:13 -20.706803 0.312687 BFGS: 206 17:10:14 -20.720214 0.307996 BFGS: 207 17:10:14 -20.733382 0.303374 BFGS: 208 17:10:14 -20.746313 0.298819 BFGS: 209 17:10:14 -20.759008 0.294330 BFGS: 210 17:10:14 -20.771473 0.289907 BFGS: 211 17:10:14 -20.783709 0.285548 BFGS: 212 17:10:15 -20.795722 0.281252 BFGS: 213 17:10:15 -20.807515 0.277019 BFGS: 214 17:10:15 -20.819090 0.272847 BFGS: 215 17:10:15 -20.830451 0.268735 BFGS: 216 17:10:15 -20.841603 0.264683 BFGS: 217 17:10:15 -20.852546 0.260690 BFGS: 218 17:10:16 -20.863286 0.256754 BFGS: 219 17:10:16 -20.873825 0.252875 BFGS: 220 17:10:16 -20.884167 0.249052 BFGS: 221 17:10:16 -20.894314 0.245284 BFGS: 222 17:10:16 -20.904269 0.241571 BFGS: 223 17:10:16 -20.914036 0.237911 BFGS: 224 17:10:17 -20.923618 0.234303 BFGS: 225 17:10:17 -20.933017 0.230747 BFGS: 226 17:10:17 -20.942236 0.227242 BFGS: 227 17:10:17 -20.951278 0.223788 BFGS: 228 17:10:17 -20.960146 0.220382 BFGS: 229 17:10:18 -20.968843 0.217026 BFGS: 230 17:10:18 -20.977371 0.213717 BFGS: 231 17:10:18 -20.985733 0.210455 BFGS: 232 17:10:19 -20.993932 0.207240 BFGS: 233 17:10:19 -21.001971 0.204070 BFGS: 234 17:10:19 -21.009851 0.200945 BFGS: 235 17:10:20 -21.017575 0.197865 BFGS: 236 17:10:20 -21.025147 0.194828 BFGS: 237 17:10:20 -21.032568 0.191833 BFGS: 238 17:10:20 -21.039840 0.188881 BFGS: 239 17:10:20 -21.046967 0.185970 BFGS: 240 17:10:20 -21.053950 0.183100 BFGS: 241 17:10:20 -21.060792 0.180270 BFGS: 242 17:10:20 -21.067496 0.177480 BFGS: 243 17:10:20 -21.074062 0.174728 BFGS: 244 17:10:20 -21.080494 0.172015 BFGS: 245 17:10:20 -21.086794 0.169339 BFGS: 246 17:10:20 -21.092964 0.166700 BFGS: 247 17:10:21 -21.099006 0.164098 BFGS: 248 17:10:21 -21.104923 0.161531 BFGS: 249 17:10:21 -21.110715 0.159000 BFGS: 250 17:10:21 -21.116386 0.156503 BFGS: 251 17:10:21 -21.121937 0.154040 BFGS: 252 17:10:21 -21.127370 0.151611 BFGS: 253 17:10:21 -21.132687 0.149215 BFGS: 254 17:10:21 -21.137891 0.146851 BFGS: 255 17:10:21 -21.142983 0.144519 BFGS: 256 17:10:21 -21.147964 0.142218 BFGS: 257 17:10:21 -21.152837 0.139947 BFGS: 258 17:10:21 -21.157604 0.137707 BFGS: 259 17:10:21 -21.162266 0.135497 BFGS: 260 17:10:21 -21.166825 0.133316 BFGS: 261 17:10:22 -21.171283 0.131164 BFGS: 262 17:10:22 -21.175641 0.129039 BFGS: 263 17:10:22 -21.179902 0.126943 BFGS: 264 17:10:22 -21.184066 0.124874 BFGS: 265 17:10:22 -21.188136 0.122831 BFGS: 266 17:10:22 -21.192113 0.120814 BFGS: 267 17:10:22 -21.195998 0.118824 BFGS: 268 17:10:22 -21.199794 0.116858 BFGS: 269 17:10:22 -21.203502 0.114918 BFGS: 270 17:10:22 -21.207123 0.113002 BFGS: 271 17:10:22 -21.210658 0.111109 BFGS: 272 17:10:22 -21.214110 0.109240 BFGS: 273 17:10:22 -21.217480 0.107395 BFGS: 274 17:10:23 -21.220768 0.105571 BFGS: 275 17:10:23 -21.223978 0.103770 BFGS: 276 17:10:23 -21.227109 0.101991 BFGS: 277 17:10:23 -21.230163 0.100232 BFGS: 278 17:10:23 -21.233142 0.098495 BFGS: 279 17:10:23 -21.236047 0.096778 BFGS: 280 17:10:23 -21.238879 0.095081 BFGS: 281 17:10:23 -21.241640 0.093403 BFGS: 282 17:10:23 -21.244331 0.091745 BFGS: 283 17:10:23 -21.246952 0.090105 BFGS: 284 17:10:23 -21.249506 0.088484 BFGS: 285 17:10:23 -21.251994 0.086880 BFGS: 286 17:10:23 -21.254416 0.085294 BFGS: 287 17:10:23 -21.256774 0.083725 BFGS: 288 17:10:23 -21.259069 0.082173 BFGS: 289 17:10:24 -21.261302 0.080637 BFGS: 290 17:10:24 -21.263474 0.079117 BFGS: 291 17:10:24 -21.265587 0.077612 BFGS: 292 17:10:24 -21.267641 0.076122 BFGS: 293 17:10:24 -21.269638 0.074647 BFGS: 294 17:10:24 -21.271578 0.073186 BFGS: 295 17:10:24 -21.273464 0.071739 BFGS: 296 17:10:24 -21.275294 0.070306 BFGS: 297 17:10:24 -21.277072 0.068885 BFGS: 298 17:10:24 -21.278797 0.067477 BFGS: 299 17:10:24 -21.280470 0.066082 BFGS: 300 17:10:24 -21.282094 0.064698 BFGS: 301 17:10:24 -21.283668 0.063326 BFGS: 302 17:10:24 -21.285193 0.061964 BFGS: 303 17:10:24 -21.286671 0.060614 BFGS: 304 17:10:24 -21.288102 0.059273 BFGS: 305 17:10:24 -21.289487 0.057942 BFGS: 306 17:10:24 -21.290828 0.056621 BFGS: 307 17:10:25 -21.292125 0.055308 BFGS: 308 17:10:25 -21.293378 0.054004 BFGS: 309 17:10:25 -21.294589 0.052708 BFGS: 310 17:10:25 -21.295759 0.051420 BFGS: 311 17:10:25 -21.296888 0.050138 BFGS: 312 17:10:25 -21.297977 0.048863 BFGS: 313 17:10:25 -21.299027 0.047595 BFGS: 314 17:10:25 -21.300039 0.046332 BFGS: 315 17:10:25 -21.301014 0.045074 BFGS: 316 17:10:25 -21.301951 0.043820 BFGS: 317 17:10:25 -21.302853 0.042571 BFGS: 318 17:10:25 -21.303720 0.041325 BFGS: 319 17:10:25 -21.304552 0.040082 BFGS: 320 17:10:25 -21.305351 0.038842 BFGS: 321 17:10:25 -21.306116 0.037603 BFGS: 322 17:10:25 -21.306849 0.036365 BFGS: 323 17:10:25 -21.307551 0.035128 BFGS: 324 17:10:26 -21.308222 0.033890 BFGS: 325 17:10:26 -21.308863 0.032651 BFGS: 326 17:10:26 -21.309474 0.031411 BFGS: 327 17:10:26 -21.310056 0.030168 BFGS: 328 17:10:26 -21.310610 0.028921 BFGS: 329 17:10:26 -21.311137 0.027670 BFGS: 330 17:10:26 -21.311637 0.026413 BFGS: 331 17:10:26 -21.312111 0.025150 BFGS: 332 17:10:26 -21.312559 0.023880 BFGS: 333 17:10:26 -21.312983 0.022601 BFGS: 334 17:10:26 -21.313382 0.021311 BFGS: 335 17:10:26 -21.313758 0.020011 BFGS: 336 17:10:26 -21.314112 0.018697 BFGS: 337 17:10:26 -21.314443 0.017369 BFGS: 338 17:10:26 -21.314752 0.016024 BFGS: 339 17:10:26 -21.315041 0.014660 BFGS: 340 17:10:27 -21.315310 0.013276 BFGS: 341 17:10:27 -21.315560 0.012768 BFGS: 342 17:10:27 -21.315791 0.012750 BFGS: 343 17:10:27 -21.316005 0.012732 BFGS: 344 17:10:27 -21.316202 0.012714 BFGS: 345 17:10:27 -21.316383 0.012695 BFGS: 346 17:10:27 -21.316549 0.012675 BFGS: 347 17:10:27 -21.316701 0.012654 BFGS: 348 17:10:27 -21.316841 0.012633 BFGS: 349 17:10:27 -21.316969 0.012609 BFGS: 350 17:10:27 -21.317088 0.012584 BFGS: 351 17:10:27 -21.317199 0.012557 BFGS: 352 17:10:27 -21.317304 0.012527 BFGS: 353 17:10:27 -21.317406 0.012493 BFGS: 354 17:10:27 -21.317507 0.012541 BFGS: 355 17:10:27 -21.317611 0.012727 BFGS: 356 17:10:27 -21.317721 0.014531 BFGS: 357 17:10:27 -21.317839 0.016776 BFGS: 358 17:10:28 -21.317971 0.019057 BFGS: 359 17:10:28 -21.318118 0.021360 BFGS: 360 17:10:28 -21.318285 0.023669 BFGS: 361 17:10:28 -21.318473 0.025970 BFGS: 362 17:10:28 -21.318686 0.028250 BFGS: 363 17:10:28 -21.318926 0.030497 BFGS: 364 17:10:28 -21.319194 0.032701 BFGS: 365 17:10:28 -21.319492 0.034852 BFGS: 366 17:10:28 -21.319823 0.036943 BFGS: 367 17:10:28 -21.320186 0.038964 BFGS: 368 17:10:28 -21.320583 0.040908 BFGS: 369 17:10:28 -21.321016 0.042765 BFGS: 370 17:10:28 -21.321483 0.044529 BFGS: 371 17:10:28 -21.321986 0.046190 BFGS: 372 17:10:28 -21.322524 0.047740 BFGS: 373 17:10:28 -21.323097 0.049170 BFGS: 374 17:10:28 -21.323705 0.050471 BFGS: 375 17:10:28 -21.324346 0.051635 BFGS: 376 17:10:29 -21.325019 0.052652 BFGS: 377 17:10:29 -21.325722 0.053516 BFGS: 378 17:10:29 -21.326452 0.054217 BFGS: 379 17:10:29 -21.327208 0.054750 BFGS: 380 17:10:29 -21.327986 0.055109 BFGS: 381 17:10:29 -21.328782 0.055290 BFGS: 382 17:10:29 -21.329594 0.055290 BFGS: 383 17:10:29 -21.330417 0.055109 BFGS: 384 17:10:29 -21.331247 0.054747 BFGS: 385 17:10:29 -21.332081 0.054209 BFGS: 386 17:10:29 -21.332913 0.053499 BFGS: 387 17:10:29 -21.333741 0.052624 BFGS: 388 17:10:29 -21.334560 0.051593 BFGS: 389 17:10:29 -21.335367 0.050416 BFGS: 390 17:10:29 -21.336159 0.049103 BFGS: 391 17:10:29 -21.336934 0.047668 BFGS: 392 17:10:30 -21.337688 0.046123 BFGS: 393 17:10:30 -21.338421 0.044479 BFGS: 394 17:10:30 -21.339131 0.042752 BFGS: 395 17:10:30 -21.339817 0.040952 BFGS: 396 17:10:30 -21.340477 0.039092 BFGS: 397 17:10:30 -21.341111 0.037185 BFGS: 398 17:10:30 -21.341720 0.035241 BFGS: 399 17:10:30 -21.342302 0.033272 BFGS: 400 17:10:30 -21.342857 0.031289 BFGS: 401 17:10:30 -21.343387 0.029300 BFGS: 402 17:10:30 -21.343890 0.027316 BFGS: 403 17:10:30 -21.344368 0.025347 BFGS: 404 17:10:30 -21.344819 0.023400 BFGS: 405 17:10:30 -21.345245 0.021485 BFGS: 406 17:10:30 -21.345645 0.019613 BFGS: 407 17:10:30 -21.346019 0.017791 BFGS: 408 17:10:30 -21.346368 0.016030 BFGS: 409 17:10:30 -21.346690 0.014342 BFGS: 410 17:10:30 -21.346987 0.014379 BFGS: 411 17:10:31 -21.347256 0.014693 BFGS: 412 17:10:31 -21.347497 0.015020 BFGS: 413 17:10:31 -21.347711 0.015364 BFGS: 414 17:10:31 -21.347896 0.015729 BFGS: 415 17:10:31 -21.348053 0.016123 BFGS: 416 17:10:31 -21.348182 0.016565 BFGS: 417 17:10:31 -21.348295 0.017100 BFGS: 418 17:10:31 -21.348410 0.017575 BFGS: 419 17:10:31 -21.348696 0.018372 BFGS: 420 17:10:31 -21.349250 0.019382 BFGS: 421 17:10:31 -21.349661 0.019883 BFGS: 422 17:10:31 -21.350046 0.020229 BFGS: 423 17:10:31 -21.350424 0.020504 BFGS: 424 17:10:31 -21.350803 0.020738 BFGS: 425 17:10:31 -21.351186 0.020943 BFGS: 426 17:10:31 -21.351573 0.021128 BFGS: 427 17:10:32 -21.351965 0.021298 BFGS: 428 17:10:32 -21.352364 0.021454 BFGS: 429 17:10:32 -21.352769 0.021601 BFGS: 430 17:10:32 -21.353181 0.021737 BFGS: 431 17:10:32 -21.353601 0.021866 BFGS: 432 17:10:32 -21.354028 0.021988 BFGS: 433 17:10:32 -21.354462 0.022102 BFGS: 434 17:10:32 -21.354904 0.022211 BFGS: 435 17:10:32 -21.355354 0.024020 BFGS: 436 17:10:32 -21.355812 0.026800 BFGS: 437 17:10:32 -21.356277 0.029601 BFGS: 438 17:10:32 -21.356751 0.032425 BFGS: 439 17:10:32 -21.357232 0.035272 BFGS: 440 17:10:32 -21.357722 0.038143 BFGS: 441 17:10:32 -21.358219 0.041040 BFGS: 442 17:10:32 -21.358726 0.043962 BFGS: 443 17:10:33 -21.359240 0.046911 BFGS: 444 17:10:33 -21.359763 0.049888 BFGS: 445 17:10:33 -21.360295 0.052894 BFGS: 446 17:10:33 -21.360836 0.055929 BFGS: 447 17:10:33 -21.361386 0.058994 BFGS: 448 17:10:33 -21.361946 0.062089 BFGS: 449 17:10:33 -21.362515 0.065216 BFGS: 450 17:10:33 -21.363093 0.068374 BFGS: 451 17:10:33 -21.363682 0.071565 BFGS: 452 17:10:33 -21.364281 0.074787 BFGS: 453 17:10:33 -21.364891 0.078043 BFGS: 454 17:10:33 -21.365513 0.081330 BFGS: 455 17:10:33 -21.366146 0.084650 BFGS: 456 17:10:33 -21.366791 0.088001 BFGS: 457 17:10:33 -21.367448 0.091383 BFGS: 458 17:10:33 -21.368119 0.094795 BFGS: 459 17:10:34 -21.368804 0.098235 BFGS: 460 17:10:34 -21.369503 0.101702 BFGS: 461 17:10:34 -21.370218 0.105192 BFGS: 462 17:10:34 -21.370949 0.108704 BFGS: 463 17:10:34 -21.371697 0.112233 BFGS: 464 17:10:34 -21.372463 0.115774 BFGS: 465 17:10:34 -21.373250 0.119321 BFGS: 466 17:10:34 -21.374057 0.122867 BFGS: 467 17:10:34 -21.374886 0.126403 BFGS: 468 17:10:34 -21.375740 0.129918 BFGS: 469 17:10:34 -21.376621 0.133397 BFGS: 470 17:10:34 -21.377532 0.136823 BFGS: 471 17:10:34 -21.378475 0.140172 BFGS: 472 17:10:34 -21.379455 0.143414 BFGS: 473 17:10:34 -21.380476 0.146507 BFGS: 474 17:10:35 -21.381545 0.149394 BFGS: 475 17:10:35 -21.382672 0.151992 BFGS: 476 17:10:35 -21.383869 0.154171 BFGS: 477 17:10:35 -21.385156 0.155715 BFGS: 478 17:10:35 -21.386568 0.156213 BFGS: 479 17:10:35 -21.388113 0.154737 BFGS: 480 17:10:35 -21.389831 0.148716 BFGS: 481 17:10:35 -21.391512 0.127029 BFGS: 482 17:10:35 -21.391968 0.117448 BFGS: 483 17:10:35 -21.392364 0.109479 BFGS: 484 17:10:35 -21.392726 0.101807 BFGS: 485 17:10:35 -21.393057 0.094156 BFGS: 486 17:10:35 -21.393360 0.086493 BFGS: 487 17:10:35 -21.393634 0.078842 BFGS: 488 17:10:35 -21.393882 0.071229 BFGS: 489 17:10:36 -21.394103 0.063674 BFGS: 490 17:10:36 -21.394298 0.056187 BFGS: 491 17:10:36 -21.394467 0.048771 BFGS: 492 17:10:36 -21.394612 0.041423 BFGS: 493 17:10:36 -21.394731 0.034136 BFGS: 494 17:10:36 -21.394827 0.026891 BFGS: 495 17:10:36 -21.394899 0.019664 BFGS: 496 17:10:36 -21.394947 0.012407 BFGS: 497 17:10:36 -21.394973 0.005012 BFGS: 498 17:10:36 -21.394978 0.002878 BFGS: 499 17:10:36 -21.394978 0.002925 BFGS: 500 17:10:36 -21.394981 0.008379 BFGS: 501 17:10:36 -21.394985 0.016662 BFGS: 502 17:10:36 -21.394998 0.033429 BFGS: 503 17:10:36 -21.395029 0.058213 BFGS: 504 17:10:36 -21.395110 0.098919 BFGS: 505 17:10:37 -21.395232 0.132139 BFGS: 506 17:10:37 -21.395353 0.151324 BFGS: 507 17:10:37 -21.395478 0.164405 BFGS: 508 17:10:37 -21.395606 0.174247 BFGS: 509 17:10:37 -21.395736 0.182180 BFGS: 510 17:10:37 -21.395866 0.189071 BFGS: 511 17:10:37 -21.395998 0.194945 BFGS: 512 17:10:37 -21.396132 0.199804 BFGS: 513 17:10:37 -21.396268 0.203664 BFGS: 514 17:10:37 -21.396408 0.206557 BFGS: 515 17:10:37 -21.396550 0.208529 BFGS: 516 17:10:37 -21.396696 0.209633 BFGS: 517 17:10:37 -21.396844 0.209925 BFGS: 518 17:10:37 -21.396995 0.209463 BFGS: 519 17:10:37 -21.397148 0.208304 BFGS: 520 17:10:37 -21.397304 0.206503 BFGS: 521 17:10:38 -21.397461 0.204114 BFGS: 522 17:10:38 -21.397621 0.201188 BFGS: 523 17:10:38 -21.397781 0.197774 BFGS: 524 17:10:38 -21.397943 0.193918 BFGS: 525 17:10:38 -21.398106 0.189664 BFGS: 526 17:10:38 -21.398269 0.185057 BFGS: 527 17:10:38 -21.398433 0.180137 BFGS: 528 17:10:38 -21.398597 0.174947 BFGS: 529 17:10:38 -21.398761 0.169527 BFGS: 530 17:10:38 -21.398925 0.163920 BFGS: 531 17:10:38 -21.399089 0.158169 BFGS: 532 17:10:38 -21.399252 0.152320 BFGS: 533 17:10:38 -21.399414 0.146424 BFGS: 534 17:10:38 -21.399575 0.140536 BFGS: 535 17:10:39 -21.399734 0.134715 BFGS: 536 17:10:39 -21.399893 0.129028 BFGS: 537 17:10:39 -21.400050 0.123548 BFGS: 538 17:10:39 -21.400206 0.118344 BFGS: 539 17:10:39 -21.400359 0.113481 BFGS: 540 17:10:39 -21.400512 0.109002 BFGS: 541 17:10:39 -21.400663 0.104927 BFGS: 542 17:10:39 -21.400812 0.101249 BFGS: 543 17:10:39 -21.400960 0.097940 BFGS: 544 17:10:39 -21.401108 0.094960 BFGS: 545 17:10:39 -21.401254 0.092264 BFGS: 546 17:10:39 -21.401400 0.089808 BFGS: 547 17:10:39 -21.401545 0.087554 BFGS: 548 17:10:39 -21.401690 0.085468 BFGS: 549 17:10:39 -21.401834 0.083522 BFGS: 550 17:10:39 -21.401977 0.081693 BFGS: 551 17:10:39 -21.402121 0.079964 BFGS: 552 17:10:39 -21.402264 0.078321 BFGS: 553 17:10:39 -21.402406 0.076752 BFGS: 554 17:10:39 -21.402548 0.075249 BFGS: 555 17:10:40 -21.402690 0.073805 BFGS: 556 17:10:40 -21.402832 0.072414 BFGS: 557 17:10:40 -21.402973 0.071072 BFGS: 558 17:10:40 -21.403114 0.069775 BFGS: 559 17:10:40 -21.403255 0.068520 BFGS: 560 17:10:40 -21.403396 0.067304 BFGS: 561 17:10:40 -21.403536 0.066126 BFGS: 562 17:10:40 -21.403676 0.064983 BFGS: 563 17:10:40 -21.403816 0.063874 BFGS: 564 17:10:40 -21.403956 0.062798 BFGS: 565 17:10:40 -21.404095 0.061753 BFGS: 566 17:10:40 -21.404234 0.060737 BFGS: 567 17:10:40 -21.404373 0.059751 BFGS: 568 17:10:40 -21.404512 0.058793 BFGS: 569 17:10:40 -21.404650 0.057862 BFGS: 570 17:10:40 -21.404788 0.056957 BFGS: 571 17:10:40 -21.404926 0.056078 BFGS: 572 17:10:40 -21.405064 0.055225 BFGS: 573 17:10:40 -21.405201 0.054396 BFGS: 574 17:10:40 -21.405338 0.053592 BFGS: 575 17:10:40 -21.405475 0.052811 BFGS: 576 17:10:40 -21.405612 0.052053 BFGS: 577 17:10:41 -21.405748 0.051319 BFGS: 578 17:10:41 -21.405884 0.050608 BFGS: 579 17:10:41 -21.406020 0.049919 BFGS: 580 17:10:41 -21.406155 0.049252 BFGS: 581 17:10:41 -21.406290 0.048608 BFGS: 582 17:10:41 -21.406424 0.047985 BFGS: 583 17:10:41 -21.406559 0.047386 BFGS: 584 17:10:41 -21.406693 0.046808 BFGS: 585 17:10:41 -21.406826 0.046253 BFGS: 586 17:10:41 -21.406959 0.045720 BFGS: 587 17:10:41 -21.407092 0.045211 BFGS: 588 17:10:41 -21.407224 0.044725 BFGS: 589 17:10:41 -21.407356 0.044263 BFGS: 590 17:10:41 -21.407487 0.043827 BFGS: 591 17:10:41 -21.407617 0.043417 BFGS: 592 17:10:42 -21.407748 0.043037 BFGS: 593 17:10:42 -21.407877 0.042689 BFGS: 594 17:10:42 -21.408006 0.042381 BFGS: 595 17:10:42 -21.408134 0.042140 BFGS: 596 17:10:42 -21.408261 0.042882 BFGS: 597 17:10:42 -21.408390 0.041406 BFGS: 598 17:10:42 -21.408517 0.040594 BFGS: 599 17:10:42 -21.408644 0.039664 BFGS: 600 17:10:42 -21.408770 0.038636 BFGS: 601 17:10:42 -21.408895 0.037518 BFGS: 602 17:10:42 -21.409020 0.036312 BFGS: 603 17:10:42 -21.409144 0.035022 BFGS: 604 17:10:42 -21.409268 0.033649 BFGS: 605 17:10:42 -21.409390 0.032196 BFGS: 606 17:10:43 -21.409512 0.030665 BFGS: 607 17:10:43 -21.409633 0.029057 BFGS: 608 17:10:43 -21.409753 0.027374 BFGS: 609 17:10:43 -21.409872 0.025618 BFGS: 610 17:10:43 -21.409990 0.023791 BFGS: 611 17:10:43 -21.410107 0.021897 BFGS: 612 17:10:43 -21.410223 0.019936 BFGS: 613 17:10:43 -21.410337 0.017913 BFGS: 614 17:10:43 -21.410451 0.015830 BFGS: 615 17:10:43 -21.410563 0.013691 BFGS: 616 17:10:43 -21.410674 0.011499 BFGS: 617 17:10:43 -21.410783 0.009260 BFGS: 618 17:10:43 -21.410891 0.006977 BFGS: 619 17:10:43 -21.410997 0.004656 BFGS: 620 17:10:44 -21.411102 0.002301 BFGS: 621 17:10:44 -21.411206 0.001672 BFGS: 622 17:10:44 -21.411307 0.002483 BFGS: 623 17:10:44 -21.411407 0.004901 BFGS: 624 17:10:44 -21.411505 0.007326 BFGS: 625 17:10:44 -21.411601 0.009751 BFGS: 626 17:10:44 -21.411695 0.012169 BFGS: 627 17:10:44 -21.411787 0.014570 BFGS: 628 17:10:44 -21.411878 0.016946 BFGS: 629 17:10:44 -21.411966 0.019289 BFGS: 630 17:10:44 -21.412051 0.021587 BFGS: 631 17:10:44 -21.412135 0.023833 BFGS: 632 17:10:45 -21.412216 0.026014 BFGS: 633 17:10:45 -21.412295 0.028122 BFGS: 634 17:10:45 -21.412372 0.030144 BFGS: 635 17:10:45 -21.412446 0.032069 BFGS: 636 17:10:45 -21.412517 0.033887 BFGS: 637 17:10:45 -21.412586 0.035585 BFGS: 638 17:10:45 -21.412653 0.037152 BFGS: 639 17:10:45 -21.412717 0.038576 BFGS: 640 17:10:45 -21.412778 0.039845 BFGS: 641 17:10:45 -21.412837 0.040947 BFGS: 642 17:10:45 -21.412893 0.041869 BFGS: 643 17:10:45 -21.412947 0.042602 BFGS: 644 17:10:45 -21.412997 0.043133 BFGS: 645 17:10:45 -21.413046 0.043450 BFGS: 646 17:10:46 -21.413091 0.043544 BFGS: 647 17:10:46 -21.413134 0.043404 BFGS: 648 17:10:46 -21.413174 0.043019 BFGS: 649 17:10:46 -21.413212 0.042381 BFGS: 650 17:10:46 -21.413247 0.041481 BFGS: 651 17:10:46 -21.413280 0.040310 BFGS: 652 17:10:46 -21.413310 0.038862 BFGS: 653 17:10:46 -21.413337 0.037127 BFGS: 654 17:10:46 -21.413362 0.035100 BFGS: 655 17:10:46 -21.413385 0.032774 BFGS: 656 17:10:46 -21.413405 0.030140 BFGS: 657 17:10:46 -21.413422 0.027189 BFGS: 658 17:10:46 -21.413437 0.023906 BFGS: 659 17:10:46 -21.413450 0.020270 BFGS: 660 17:10:47 -21.413460 0.016240 BFGS: 661 17:10:47 -21.413467 0.011735 BFGS: 662 17:10:47 -21.413471 0.006550 BFGS: 663 17:10:47 -21.413472 0.002022 BFGS: 664 17:10:47 -21.413472 0.000807 BFGS: 665 17:10:48 -21.413472 0.000080 BFGS: 666 17:10:48 -21.413472 0.000126 BFGS: 667 17:10:48 -21.413472 0.000020 BFGS: 668 17:10:48 -21.413472 0.000004 BFGS: 669 17:10:48 -21.413472 0.000002 BFGS: 670 17:10:48 -21.413472 0.000000 BFGS: 671 17:10:48 -21.413472 0.000000 BFGS: 672 17:10:48 -21.413472 0.000000 BFGS: 673 17:10:48 -21.413472 0.000000 BFGS: 674 17:10:48 -21.413472 0.000000 BFGS: 675 17:10:48 -21.413472 0.000000 Minimization converged after 675 steps. Maximum force component: 2.735845948443159e-10 eV/Angstrom Maximum stress component: 4.911918242194076e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.84408630e-32 1.96958594e-01 3.30920316e-01] [5.00000000e-01 3.03041406e-01 8.30920316e-01] [8.03041406e-01 5.00000000e-01 5.80920316e-01] [6.96958594e-01 7.46507184e-18 8.09203162e-02] [5.00000000e-01 1.96958594e-01 4.19079684e-01] [1.85230922e-32 3.03041406e-01 9.19079684e-01] [6.96958594e-01 5.00000000e-01 1.69079684e-01] [8.03041406e-01 7.61402566e-17 6.69079684e-01] [1.96958594e-01 4.82718138e-17 6.69079684e-01] [3.03041406e-01 5.00000000e-01 1.69079684e-01] [3.03041406e-01 7.46507184e-18 8.09203162e-02] [1.96958594e-01 5.00000000e-01 5.80920316e-01] [5.00000000e-01 6.96958594e-01 8.30920316e-01] [3.61208468e-32 8.03041406e-01 3.30920316e-01] [4.83890604e-32 6.96958594e-01 9.19079684e-01] [5.00000000e-01 8.03041406e-01 4.19079684e-01] [1.76647617e-32 0.00000000e+00 5.15569829e-02] [5.00000000e-01 5.00000000e-01 5.51556983e-01] [0.00000000e+00 5.00000000e-01 3.01556983e-01] [5.00000000e-01 8.02043863e-17 8.01556983e-01] [5.00000000e-01 3.12693849e-17 6.98443017e-01] [0.00000000e+00 5.00000000e-01 1.98443017e-01] [5.00000000e-01 5.00000000e-01 4.48443017e-01] [4.03269168e-32 5.91378278e-17 9.48443017e-01]] cellpar = Cell([[14.384903030071182, 1.7011122683941503e-35, -6.633782251971476e-36], [-4.980156596382194e-36, 14.384903030071179, 3.1611224237847244e-16], [2.8873013000852703e-35, -1.0397036237149393e-15, 12.14226712937396]]) forces = [[ 1.73151972e-34 -5.84579886e-12 -3.78504414e-12] [-2.54316959e-34 5.84579886e-12 -3.78504414e-12] [ 5.84579886e-12 3.24101630e-28 -3.78504414e-12] [-5.84579886e-12 3.24101349e-28 -3.78504414e-12] [ 1.10242878e-47 -5.84579886e-12 3.78504414e-12] [-1.73151972e-34 5.84579886e-12 3.78504414e-12] [-5.84579886e-12 -3.24100397e-28 3.78504414e-12] [ 5.84579886e-12 -3.24102182e-28 3.78504414e-12] [-5.84579886e-12 -3.24101782e-28 3.78504414e-12] [ 5.84579886e-12 -3.24101436e-28 3.78504414e-12] [ 5.84579886e-12 3.24101782e-28 -3.78504414e-12] [-5.84579886e-12 3.24101609e-28 -3.78504414e-12] [-6.97657278e-48 -5.84579886e-12 -3.78504414e-12] [ 4.32879930e-34 5.84579886e-12 -3.78504414e-12] [ 1.73151972e-34 -5.84579886e-12 3.78504414e-12] [-1.73151972e-34 5.84579886e-12 3.78504414e-12] [-6.92607887e-33 -2.34261736e-26 2.73584595e-10] [ 6.23347099e-33 -2.34261766e-26 2.73584595e-10] [ 6.50554915e-46 -2.34261877e-26 2.73584595e-10] [-6.92607887e-34 -2.34261656e-26 2.73584595e-10] [-6.50554915e-46 2.34261738e-26 -2.73584595e-10] [ 1.38521577e-33 2.34261794e-26 -2.73584595e-10] [ 2.07782366e-33 2.34261753e-26 -2.73584595e-10] [-1.38521577e-33 2.34261739e-26 -2.73584595e-10]] stress = [-8.49167124e-14 -8.49167124e-14 -4.91191824e-13 -7.75217779e-29 -3.52844817e-35 -5.39182820e-51] energy per atom = -0.8560102865026115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0