element(s): ['Cl', 'H', 'O'] AFLOW prototype label: AB13C6_oP80_57_c_d6e_2d2e Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', '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: ['6.6409', '0.98482133', '2.6512822', '0.20686666', '0.27070193', '0.21522786', '0.10464451', '0.063592033', '0.3896812', '0.32178672', '0.11206037', '0.97426296', '0.20451515', '0.38747321', '0.41132635', '0.20067849', '0.64410876', '0.93637138', '0.085270522', '0.6867369', '0.14905925', '0.1242433', '0.96221102', '0.32436775', '0.080893944', '0.7789768', '0.47249254', '0.083473287', '0.39979911', '0.52479698', '0.37230037', '0.15584825', '0.86159505', '0.38762373'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20686666 0.25 0. ] [0.27070193 0.21522786 0.25 ] [0.11206037 0.97426296 0.20451515] [0.38747321 0.41132635 0.20067849] [0.64410876 0.93637138 0.08527052] [0.6867369 0.14905925 0.1242433 ] [0.96221102 0.32436775 0.08089394] [0.7789768 0.47249254 0.08347329] [0.10464451 0.06359203 0.25 ] [0.3896812 0.32178672 0.25 ] [0.39979911 0.52479698 0.37230037] [0.15584825 0.86159505 0.38762373]] spacegroup = 57 cell = [[6.6409, 0, 0], [0, 6.5401, 0], [0, 0, 17.6069]] ========================================= Step Time Energy fmax BFGS: 0 17:07:42 -289.864315 3.815265 BFGS: 1 17:07:43 -291.884199 2.926469 BFGS: 2 17:07:43 -293.173442 1.249465 BFGS: 3 17:07:44 -293.767109 1.673908 BFGS: 4 17:07:45 -294.165200 1.392892 BFGS: 5 17:07:47 -294.981515 1.112258 BFGS: 6 17:07:47 -295.674250 0.955962 BFGS: 7 17:07:47 -295.314271 2.891408 BFGS: 8 17:07:48 -295.874611 0.688860 BFGS: 9 17:07:49 -295.944986 0.479890 BFGS: 10 17:07:49 -296.006645 0.227446 BFGS: 11 17:07:50 -296.035206 0.256110 BFGS: 12 17:07:50 -296.058479 0.253858 BFGS: 13 17:07:51 -296.103145 0.232792 BFGS: 14 17:07:52 -296.123882 0.202622 BFGS: 15 17:07:52 -296.156112 0.162378 BFGS: 16 17:07:53 -296.178695 0.157778 BFGS: 17 17:07:54 -296.199746 0.137832 BFGS: 18 17:07:54 -296.212011 0.127018 BFGS: 19 17:07:55 -296.229171 0.153850 BFGS: 20 17:07:55 -296.265504 0.253094 BFGS: 21 17:07:56 -296.333797 0.483967 BFGS: 22 17:07:58 -296.405208 0.725813 BFGS: 23 17:07:59 -296.469481 1.153237 BFGS: 24 17:08:00 -296.560655 1.448253 BFGS: 25 17:08:02 -296.793933 1.250657 BFGS: 26 17:08:03 -297.208761 0.865744 BFGS: 27 17:08:03 -297.350052 1.037546 BFGS: 28 17:08:04 -297.553413 0.694231 BFGS: 29 17:08:05 -297.684911 0.349265 BFGS: 30 17:08:06 -297.760843 0.225685 BFGS: 31 17:08:07 -297.790425 0.183214 BFGS: 32 17:08:08 -297.829036 0.254008 BFGS: 33 17:08:10 -297.863659 0.212372 BFGS: 34 17:08:11 -297.894984 0.159382 BFGS: 35 17:08:12 -297.918400 0.191890 BFGS: 36 17:08:12 -297.937505 0.199603 BFGS: 37 17:08:13 -297.956391 0.202992 BFGS: 38 17:08:14 -297.977390 0.180940 BFGS: 39 17:08:15 -297.989713 0.111492 BFGS: 40 17:08:15 -297.995404 0.108619 BFGS: 41 17:08:16 -298.001242 0.102073 BFGS: 42 17:08:16 -298.008756 0.139946 BFGS: 43 17:08:17 -298.017300 0.146325 BFGS: 44 17:08:17 -298.025048 0.110841 BFGS: 45 17:08:18 -298.030763 0.068631 BFGS: 46 17:08:19 -298.034663 0.054267 BFGS: 47 17:08:19 -298.037971 0.055011 BFGS: 48 17:08:20 -298.042262 0.061026 BFGS: 49 17:08:20 -298.047687 0.099662 BFGS: 50 17:08:21 -298.055179 0.125568 BFGS: 51 17:08:21 -298.064788 0.124843 BFGS: 52 17:08:22 -298.073661 0.093666 BFGS: 53 17:08:23 -298.079305 0.071023 BFGS: 54 17:08:23 -298.082036 0.059455 BFGS: 55 17:08:24 -298.083988 0.046783 BFGS: 56 17:08:24 -298.086983 0.059193 BFGS: 57 17:08:25 -298.091023 0.077579 BFGS: 58 17:08:25 -298.095930 0.084523 BFGS: 59 17:08:26 -298.100682 0.081714 BFGS: 60 17:08:27 -298.104622 0.064353 BFGS: 61 17:08:27 -298.107329 0.049669 BFGS: 62 17:08:27 -298.109541 0.048384 BFGS: 63 17:08:28 -298.111737 0.059902 BFGS: 64 17:08:29 -298.114176 0.071187 BFGS: 65 17:08:29 -298.117541 0.074952 BFGS: 66 17:08:29 -298.122407 0.076555 BFGS: 67 17:08:30 -298.128152 0.075802 BFGS: 68 17:08:31 -298.133779 0.080381 BFGS: 69 17:08:31 -298.136867 0.076431 BFGS: 70 17:08:32 -298.138569 0.053373 BFGS: 71 17:08:32 -298.139692 0.054830 BFGS: 72 17:08:33 -298.141081 0.050117 BFGS: 73 17:08:33 -298.142345 0.043186 BFGS: 74 17:08:34 -298.143279 0.043561 BFGS: 75 17:08:34 -298.143902 0.043848 BFGS: 76 17:08:34 -298.144574 0.044415 BFGS: 77 17:08:35 -298.145781 0.048023 BFGS: 78 17:08:35 -298.148072 0.065733 BFGS: 79 17:08:36 -298.151404 0.081443 BFGS: 80 17:08:36 -298.154750 0.073771 BFGS: 81 17:08:37 -298.157541 0.044709 BFGS: 82 17:08:38 -298.158791 0.043269 BFGS: 83 17:08:38 -298.159239 0.043699 BFGS: 84 17:08:39 -298.159998 0.045046 BFGS: 85 17:08:39 -298.161226 0.046567 BFGS: 86 17:08:40 -298.163948 0.071366 BFGS: 87 17:08:41 -298.166687 0.081122 BFGS: 88 17:08:41 -298.169528 0.082985 BFGS: 89 17:08:42 -298.172343 0.078861 BFGS: 90 17:08:42 -298.175004 0.070801 BFGS: 91 17:08:43 -298.177378 0.059840 BFGS: 92 17:08:43 -298.179362 0.047248 BFGS: 93 17:08:44 -298.180899 0.041138 BFGS: 94 17:08:44 -298.181994 0.040417 BFGS: 95 17:08:45 -298.182759 0.039987 BFGS: 96 17:08:45 -298.183498 0.042734 BFGS: 97 17:08:46 -298.184573 0.047487 BFGS: 98 17:08:46 -298.186077 0.057384 BFGS: 99 17:08:46 -298.187966 0.065492 BFGS: 100 17:08:47 -298.190169 0.071889 BFGS: 101 17:08:48 -298.192624 0.076755 BFGS: 102 17:08:49 -298.195279 0.080253 BFGS: 103 17:08:49 -298.198078 0.082538 BFGS: 104 17:08:50 -298.200970 0.083705 BFGS: 105 17:08:51 -298.203905 0.083919 BFGS: 106 17:08:52 -298.206840 0.083254 BFGS: 107 17:08:52 -298.209737 0.081834 BFGS: 108 17:08:53 -298.212569 0.079720 BFGS: 109 17:08:53 -298.215308 0.077035 BFGS: 110 17:08:54 -298.217933 0.073815 BFGS: 111 17:08:55 -298.220426 0.070186 BFGS: 112 17:08:56 -298.222775 0.066184 BFGS: 113 17:08:56 -298.224969 0.061925 BFGS: 114 17:08:57 -298.227003 0.057434 BFGS: 115 17:08:57 -298.228876 0.052816 BFGS: 116 17:08:58 -298.230589 0.048090 BFGS: 117 17:08:59 -298.232148 0.043354 BFGS: 118 17:08:59 -298.233562 0.038887 BFGS: 119 17:08:59 -298.234839 0.038837 BFGS: 120 17:09:00 -298.235995 0.038806 BFGS: 121 17:09:01 -298.237042 0.038815 BFGS: 122 17:09:02 -298.237998 0.038844 BFGS: 123 17:09:02 -298.238881 0.038902 BFGS: 124 17:09:03 -298.239709 0.038989 BFGS: 125 17:09:04 -298.240501 0.039093 BFGS: 126 17:09:04 -298.241273 0.039224 BFGS: 127 17:09:05 -298.242044 0.039363 BFGS: 128 17:09:06 -298.242826 0.039524 BFGS: 129 17:09:06 -298.243632 0.039683 BFGS: 130 17:09:07 -298.244469 0.039862 BFGS: 131 17:09:08 -298.245348 0.040031 BFGS: 132 17:09:09 -298.246269 0.040219 BFGS: 133 17:09:10 -298.247240 0.040389 BFGS: 134 17:09:10 -298.248258 0.040581 BFGS: 135 17:09:11 -298.249328 0.040746 BFGS: 136 17:09:12 -298.250445 0.040941 BFGS: 137 17:09:13 -298.251614 0.041096 BFGS: 138 17:09:13 -298.252828 0.041296 BFGS: 139 17:09:14 -298.254091 0.042231 BFGS: 140 17:09:15 -298.255398 0.043800 BFGS: 141 17:09:15 -298.256747 0.044666 BFGS: 142 17:09:16 -298.258135 0.046127 BFGS: 143 17:09:16 -298.259565 0.046559 BFGS: 144 17:09:17 -298.261028 0.048024 BFGS: 145 17:09:17 -298.262527 0.047943 BFGS: 146 17:09:18 -298.264057 0.049543 BFGS: 147 17:09:18 -298.265610 0.048896 BFGS: 148 17:09:18 -298.267200 0.050646 BFGS: 149 17:09:19 -298.268797 0.049555 BFGS: 150 17:09:19 -298.270438 0.051236 BFGS: 151 17:09:20 -298.272068 0.050042 BFGS: 152 17:09:21 -298.273750 0.051362 BFGS: 153 17:09:21 -298.275405 0.050286 BFGS: 154 17:09:21 -298.277120 0.051172 BFGS: 155 17:09:22 -298.278792 0.050230 BFGS: 156 17:09:22 -298.280527 0.050734 BFGS: 157 17:09:23 -298.282209 0.049889 BFGS: 158 17:09:23 -298.283956 0.050063 BFGS: 159 17:09:23 -298.285641 0.049293 BFGS: 160 17:09:24 -298.287384 0.049193 BFGS: 161 17:09:24 -298.289070 0.048455 BFGS: 162 17:09:25 -298.290800 0.048130 BFGS: 163 17:09:25 -298.292478 0.047397 BFGS: 164 17:09:26 -298.294189 0.046898 BFGS: 165 17:09:27 -298.295853 0.046138 BFGS: 166 17:09:27 -298.297538 0.045502 BFGS: 167 17:09:28 -298.299179 0.045289 BFGS: 168 17:09:28 -298.300831 0.045472 BFGS: 169 17:09:29 -298.302445 0.045522 BFGS: 170 17:09:29 -298.304062 0.045694 BFGS: 171 17:09:29 -298.305641 0.045752 BFGS: 172 17:09:30 -298.307218 0.045915 BFGS: 173 17:09:30 -298.308759 0.045976 BFGS: 174 17:09:30 -298.310294 0.046138 BFGS: 175 17:09:31 -298.311793 0.046193 BFGS: 176 17:09:32 -298.313284 0.046362 BFGS: 177 17:09:32 -298.314739 0.046401 BFGS: 178 17:09:33 -298.316187 0.046594 BFGS: 179 17:09:33 -298.317599 0.046586 BFGS: 180 17:09:33 -298.319006 0.046849 BFGS: 181 17:09:34 -298.320371 0.046727 BFGS: 182 17:09:34 -298.321743 0.048075 BFGS: 183 17:09:35 -298.323061 0.048260 BFGS: 184 17:09:35 -298.324409 0.050545 BFGS: 185 17:09:36 -298.325678 0.050035 BFGS: 186 17:09:36 -298.326993 0.052459 BFGS: 187 17:09:37 -298.328241 0.052244 BFGS: 188 17:09:37 -298.329514 0.053761 BFGS: 189 17:09:38 -298.330764 0.054133 BFGS: 190 17:09:38 -298.332018 0.055070 BFGS: 191 17:09:38 -298.333281 0.055590 BFGS: 192 17:09:39 -298.334539 0.056216 BFGS: 193 17:09:39 -298.335823 0.056665 BFGS: 194 17:09:40 -298.337102 0.057063 BFGS: 195 17:09:40 -298.338422 0.057342 BFGS: 196 17:09:41 -298.339736 0.057526 BFGS: 197 17:09:41 -298.341105 0.057579 BFGS: 198 17:09:41 -298.342467 0.057541 BFGS: 199 17:09:42 -298.343895 0.057329 BFGS: 200 17:09:42 -298.345314 0.057052 BFGS: 201 17:09:42 -298.346806 0.056554 BFGS: 202 17:09:43 -298.348291 0.056008 BFGS: 203 17:09:43 -298.349848 0.055222 BFGS: 204 17:09:43 -298.351400 0.054372 BFGS: 205 17:09:44 -298.353016 0.053315 BFGS: 206 17:09:44 -298.354631 0.052119 BFGS: 207 17:09:45 -298.356296 0.050828 BFGS: 208 17:09:45 -298.357960 0.049248 BFGS: 209 17:09:46 -298.359655 0.049032 BFGS: 210 17:09:46 -298.361348 0.049043 BFGS: 211 17:09:47 -298.363051 0.048850 BFGS: 212 17:09:47 -298.364747 0.048880 BFGS: 213 17:09:48 -298.366429 0.048541 BFGS: 214 17:09:48 -298.368096 0.048589 BFGS: 215 17:09:49 -298.369727 0.048129 BFGS: 216 17:09:50 -298.371331 0.048200 BFGS: 217 17:09:50 -298.372878 0.047641 BFGS: 218 17:09:51 -298.374387 0.047756 BFGS: 219 17:09:51 -298.375820 0.047115 BFGS: 220 17:09:51 -298.377209 0.047316 BFGS: 221 17:09:52 -298.378505 0.046600 BFGS: 222 17:09:53 -298.379760 0.046954 BFGS: 223 17:09:53 -298.380909 0.046157 BFGS: 224 17:09:54 -298.382035 0.046747 BFGS: 225 17:09:54 -298.383045 0.045865 BFGS: 226 17:09:55 -298.384064 0.046731 BFGS: 227 17:09:55 -298.384964 0.045843 BFGS: 228 17:09:56 -298.385905 0.046828 BFGS: 229 17:09:56 -298.386738 0.046182 BFGS: 230 17:09:56 -298.387621 0.046980 BFGS: 231 17:09:57 -298.388425 0.046764 BFGS: 232 17:09:57 -298.389264 0.047298 BFGS: 233 17:09:58 -298.390052 0.047439 BFGS: 234 17:09:58 -298.390852 0.047799 BFGS: 235 17:09:59 -298.391616 0.048170 BFGS: 236 17:09:59 -298.392378 0.048408 BFGS: 237 17:10:00 -298.393115 0.048951 BFGS: 238 17:10:00 -298.393840 0.049057 BFGS: 239 17:10:00 -298.394550 0.049776 BFGS: 240 17:10:01 -298.395240 0.049711 BFGS: 241 17:10:01 -298.395929 0.050609 BFGS: 242 17:10:03 -298.396590 0.050410 BFGS: 243 17:10:03 -298.397261 0.051342 BFGS: 244 17:10:04 -298.397902 0.051204 BFGS: 245 17:10:04 -298.398556 0.051979 BFGS: 246 17:10:05 -298.399187 0.052004 BFGS: 247 17:10:05 -298.399829 0.052618 BFGS: 248 17:10:06 -298.400454 0.052761 BFGS: 249 17:10:06 -298.401088 0.053274 BFGS: 250 17:10:06 -298.401711 0.053481 BFGS: 251 17:10:07 -298.402342 0.053936 BFGS: 252 17:10:07 -298.402965 0.054174 BFGS: 253 17:10:08 -298.403598 0.054593 BFGS: 254 17:10:08 -298.404224 0.054844 BFGS: 255 17:10:09 -298.404861 0.055236 BFGS: 256 17:10:09 -298.405493 0.055493 BFGS: 257 17:10:10 -298.406137 0.055859 BFGS: 258 17:10:10 -298.406776 0.056121 BFGS: 259 17:10:10 -298.407429 0.056458 BFGS: 260 17:10:11 -298.408078 0.056730 BFGS: 261 17:10:11 -298.408742 0.057025 BFGS: 262 17:10:12 -298.409403 0.057323 BFGS: 263 17:10:12 -298.410080 0.057549 BFGS: 264 17:10:12 -298.410755 0.057908 BFGS: 265 17:10:13 -298.411445 0.058020 BFGS: 266 17:10:13 -298.412139 0.058484 BFGS: 267 17:10:14 -298.412839 0.058442 BFGS: 268 17:10:14 -298.413556 0.059035 BFGS: 269 17:10:15 -298.414268 0.058848 BFGS: 270 17:10:15 -298.415010 0.059523 BFGS: 271 17:10:16 -298.415735 0.059263 BFGS: 272 17:10:16 -298.416503 0.059928 BFGS: 273 17:10:17 -298.417247 0.059683 BFGS: 274 17:10:18 -298.418039 0.060250 BFGS: 275 17:10:18 -298.418809 0.060082 BFGS: 276 17:10:19 -298.419624 0.060516 BFGS: 277 17:10:19 -298.420424 0.060430 BFGS: 278 17:10:20 -298.421265 0.060745 BFGS: 279 17:10:20 -298.422099 0.060716 BFGS: 280 17:10:20 -298.422969 0.060941 BFGS: 281 17:10:21 -298.423840 0.060942 BFGS: 282 17:10:21 -298.424744 0.061098 BFGS: 283 17:10:22 -298.425655 0.061108 BFGS: 284 17:10:22 -298.426597 0.061208 BFGS: 285 17:10:22 -298.427551 0.061212 BFGS: 286 17:10:23 -298.428535 0.061262 BFGS: 287 17:10:23 -298.429537 0.061252 BFGS: 288 17:10:24 -298.430569 0.061252 BFGS: 289 17:10:24 -298.431623 0.061222 BFGS: 290 17:10:25 -298.432709 0.061168 BFGS: 291 17:10:26 -298.433821 0.061114 BFGS: 292 17:10:26 -298.434967 0.060997 BFGS: 293 17:10:26 -298.436145 0.060920 BFGS: 294 17:10:27 -298.437359 0.060724 BFGS: 295 17:10:28 -298.438613 0.060628 BFGS: 296 17:10:28 -298.439903 0.060326 BFGS: 297 17:10:28 -298.441245 0.060226 BFGS: 298 17:10:29 -298.442621 0.059774 BFGS: 299 17:10:29 -298.444067 0.059699 BFGS: 300 17:10:30 -298.445541 0.059028 BFGS: 301 17:10:30 -298.447112 0.059021 BFGS: 302 17:10:30 -298.448698 0.058051 BFGS: 303 17:10:30 -298.450421 0.058123 BFGS: 304 17:10:31 -298.452144 0.056825 BFGS: 305 17:10:31 -298.454050 0.058466 BFGS: 306 17:10:32 -298.455959 0.056354 BFGS: 307 17:10:33 -298.458093 0.060828 BFGS: 308 17:10:34 -298.460278 0.058962 BFGS: 309 17:10:35 -298.462702 0.062688 BFGS: 310 17:10:35 -298.465406 0.061496 BFGS: 311 17:10:36 -298.468114 0.061279 BFGS: 312 17:10:36 -298.470223 0.061684 BFGS: 313 17:10:37 -298.472111 0.060052 BFGS: 314 17:10:37 -298.473710 0.059917 BFGS: 315 17:10:37 -298.475244 0.057888 BFGS: 316 17:10:38 -298.476629 0.056645 BFGS: 317 17:10:38 -298.477993 0.054582 BFGS: 318 17:10:38 -298.479290 0.052352 BFGS: 319 17:10:38 -298.480575 0.050061 BFGS: 320 17:10:39 -298.481836 0.047257 BFGS: 321 17:10:39 -298.483089 0.044606 BFGS: 322 17:10:39 -298.484336 0.041558 BFGS: 323 17:10:40 -298.485579 0.038677 BFGS: 324 17:10:40 -298.486822 0.035722 BFGS: 325 17:10:41 -298.488042 0.033070 BFGS: 326 17:10:41 -298.489205 0.030905 BFGS: 327 17:10:42 -298.490324 0.029251 BFGS: 328 17:10:42 -298.491414 0.030087 BFGS: 329 17:10:42 -298.492482 0.032108 BFGS: 330 17:10:43 -298.493540 0.033959 BFGS: 331 17:10:43 -298.494597 0.035350 BFGS: 332 17:10:43 -298.495667 0.036446 BFGS: 333 17:10:44 -298.496763 0.037020 BFGS: 334 17:10:44 -298.497908 0.037128 BFGS: 335 17:10:45 -298.499132 0.038219 BFGS: 336 17:10:46 -298.500493 0.040850 BFGS: 337 17:10:46 -298.502114 0.043186 BFGS: 338 17:10:46 -298.504377 0.044915 BFGS: 339 17:10:47 -298.506264 0.039821 BFGS: 340 17:10:47 -298.507446 0.035050 BFGS: 341 17:10:48 -298.508397 0.031723 BFGS: 342 17:10:48 -298.509254 0.029077 BFGS: 343 17:10:48 -298.510048 0.026843 BFGS: 344 17:10:49 -298.510794 0.024874 BFGS: 345 17:10:49 -298.511499 0.023109 BFGS: 346 17:10:50 -298.512171 0.021494 BFGS: 347 17:10:50 -298.512812 0.020284 BFGS: 348 17:10:51 -298.513426 0.019995 BFGS: 349 17:10:52 -298.514015 0.019711 BFGS: 350 17:10:52 -298.514581 0.019455 BFGS: 351 17:10:52 -298.515126 0.019206 BFGS: 352 17:10:52 -298.515651 0.018971 BFGS: 353 17:10:53 -298.516156 0.018744 BFGS: 354 17:10:53 -298.516644 0.018814 BFGS: 355 17:10:54 -298.517114 0.019010 BFGS: 356 17:10:55 -298.517568 0.019196 BFGS: 357 17:10:55 -298.518007 0.019372 BFGS: 358 17:10:56 -298.518431 0.019538 BFGS: 359 17:10:56 -298.518841 0.019692 BFGS: 360 17:10:56 -298.519238 0.019834 BFGS: 361 17:10:57 -298.519624 0.019964 BFGS: 362 17:10:57 -298.519999 0.020080 BFGS: 363 17:10:58 -298.520363 0.020182 BFGS: 364 17:10:58 -298.520720 0.020270 BFGS: 365 17:10:58 -298.521069 0.020341 BFGS: 366 17:10:58 -298.521412 0.020396 BFGS: 367 17:10:59 -298.521750 0.020432 BFGS: 368 17:10:59 -298.522086 0.020449 BFGS: 369 17:11:00 -298.522421 0.020446 BFGS: 370 17:11:00 -298.522756 0.020421 BFGS: 371 17:11:00 -298.523094 0.020373 BFGS: 372 17:11:01 -298.523436 0.020300 BFGS: 373 17:11:01 -298.523786 0.020200 BFGS: 374 17:11:01 -298.524144 0.020073 BFGS: 375 17:11:02 -298.524514 0.019915 BFGS: 376 17:11:02 -298.524897 0.019726 BFGS: 377 17:11:02 -298.525296 0.019503 BFGS: 378 17:11:03 -298.525714 0.019245 BFGS: 379 17:11:03 -298.526154 0.018949 BFGS: 380 17:11:04 -298.526617 0.018613 BFGS: 381 17:11:05 -298.527107 0.018234 BFGS: 382 17:11:05 -298.527627 0.017891 BFGS: 383 17:11:06 -298.528180 0.018270 BFGS: 384 17:11:06 -298.528768 0.019181 BFGS: 385 17:11:07 -298.529395 0.020085 BFGS: 386 17:11:07 -298.530065 0.020978 BFGS: 387 17:11:07 -298.530782 0.021860 BFGS: 388 17:11:08 -298.531549 0.022727 BFGS: 389 17:11:08 -298.532373 0.023576 BFGS: 390 17:11:08 -298.533259 0.024404 BFGS: 391 17:11:09 -298.534213 0.025207 BFGS: 392 17:11:09 -298.535244 0.025978 BFGS: 393 17:11:10 -298.536361 0.026710 BFGS: 394 17:11:11 -298.537579 0.027394 BFGS: 395 17:11:11 -298.538891 0.028015 BFGS: 396 17:11:12 -298.540312 0.029171 BFGS: 397 17:11:12 -298.541885 0.033510 BFGS: 398 17:11:13 -298.543698 0.037485 BFGS: 399 17:11:13 -298.545963 0.045244 BFGS: 400 17:11:14 -298.547688 0.049870 BFGS: 401 17:11:14 -298.549077 0.054178 BFGS: 402 17:11:15 -298.550475 0.055485 BFGS: 403 17:11:15 -298.551566 0.056099 BFGS: 404 17:11:15 -298.552557 0.055548 BFGS: 405 17:11:16 -298.553515 0.054832 BFGS: 406 17:11:17 -298.554486 0.053719 BFGS: 407 17:11:17 -298.555480 0.052477 BFGS: 408 17:11:17 -298.556517 0.051005 BFGS: 409 17:11:18 -298.557608 0.049382 BFGS: 410 17:11:18 -298.558772 0.047555 BFGS: 411 17:11:19 -298.560024 0.045524 BFGS: 412 17:11:20 -298.561394 0.043234 BFGS: 413 17:11:21 -298.562916 0.040619 BFGS: 414 17:11:21 -298.564652 0.037566 BFGS: 415 17:11:22 -298.566713 0.033848 BFGS: 416 17:11:22 -298.569365 0.029051 BFGS: 417 17:11:22 -298.572535 0.025208 BFGS: 418 17:11:23 -298.575560 0.024539 BFGS: 419 17:11:23 -298.576372 0.022228 BFGS: 420 17:11:23 -298.577077 0.020618 BFGS: 421 17:11:23 -298.577741 0.019433 BFGS: 422 17:11:24 -298.578378 0.018513 BFGS: 423 17:11:24 -298.578994 0.017752 BFGS: 424 17:11:24 -298.579588 0.017096 BFGS: 425 17:11:25 -298.580162 0.016509 BFGS: 426 17:11:25 -298.580716 0.015971 BFGS: 427 17:11:25 -298.581251 0.015465 BFGS: 428 17:11:26 -298.581768 0.014983 BFGS: 429 17:11:26 -298.582266 0.014519 BFGS: 430 17:11:26 -298.582745 0.014069 BFGS: 431 17:11:27 -298.583207 0.013629 BFGS: 432 17:11:27 -298.583651 0.013198 BFGS: 433 17:11:28 -298.584078 0.012774 BFGS: 434 17:11:29 -298.584488 0.012662 BFGS: 435 17:11:29 -298.584881 0.012601 BFGS: 436 17:11:29 -298.585257 0.012539 BFGS: 437 17:11:30 -298.585617 0.012474 BFGS: 438 17:11:31 -298.585960 0.012409 BFGS: 439 17:11:31 -298.586287 0.012342 BFGS: 440 17:11:32 -298.586598 0.012274 BFGS: 441 17:11:32 -298.586893 0.012205 BFGS: 442 17:11:33 -298.587172 0.012136 BFGS: 443 17:11:33 -298.587436 0.012065 BFGS: 444 17:11:34 -298.587684 0.011993 BFGS: 445 17:11:34 -298.587917 0.011919 BFGS: 446 17:11:34 -298.588134 0.011845 BFGS: 447 17:11:35 -298.588338 0.011769 BFGS: 448 17:11:35 -298.588526 0.011692 BFGS: 449 17:11:36 -298.588701 0.011612 BFGS: 450 17:11:36 -298.588861 0.011531 BFGS: 451 17:11:36 -298.589009 0.011448 BFGS: 452 17:11:36 -298.589143 0.011363 BFGS: 453 17:11:37 -298.589265 0.011274 BFGS: 454 17:11:37 -298.589375 0.011182 BFGS: 455 17:11:37 -298.589474 0.011087 BFGS: 456 17:11:38 -298.589564 0.010986 BFGS: 457 17:11:38 -298.589645 0.010880 BFGS: 458 17:11:38 -298.589718 0.011176 BFGS: 459 17:11:39 -298.589787 0.011487 BFGS: 460 17:11:39 -298.589853 0.011794 BFGS: 461 17:11:40 -298.589921 0.012100 BFGS: 462 17:11:40 -298.589994 0.012402 BFGS: 463 17:11:41 -298.590078 0.012702 BFGS: 464 17:11:42 -298.590178 0.013000 BFGS: 465 17:11:42 -298.590302 0.013298 BFGS: 466 17:11:43 -298.590460 0.013598 BFGS: 467 17:11:43 -298.590663 0.013907 BFGS: 468 17:11:43 -298.590934 0.014240 BFGS: 469 17:11:44 -298.591315 0.014646 BFGS: 470 17:11:44 -298.591934 0.015475 BFGS: 471 17:11:44 -298.592428 0.015385 BFGS: 472 17:11:45 -298.592601 0.014430 BFGS: 473 17:11:45 -298.592740 0.013735 BFGS: 474 17:11:45 -298.592859 0.013199 BFGS: 475 17:11:46 -298.592963 0.012749 BFGS: 476 17:11:47 -298.593052 0.012337 BFGS: 477 17:11:48 -298.593125 0.011948 BFGS: 478 17:11:48 -298.593184 0.011566 BFGS: 479 17:11:48 -298.593228 0.011190 BFGS: 480 17:11:49 -298.593258 0.010810 BFGS: 481 17:11:49 -298.593273 0.010548 BFGS: 482 17:11:50 -298.593280 0.010432 BFGS: 483 17:11:51 -298.593314 0.010023 BFGS: 484 17:11:51 -298.593369 0.009463 BFGS: 485 17:11:51 -298.593483 0.013185 BFGS: 486 17:11:52 -298.593673 0.025228 BFGS: 487 17:11:52 -298.593863 0.030886 BFGS: 488 17:11:52 -298.594010 0.035009 BFGS: 489 17:11:53 -298.594163 0.036393 BFGS: 490 17:11:53 -298.594336 0.038284 BFGS: 491 17:11:54 -298.594531 0.039076 BFGS: 492 17:11:54 -298.594753 0.040197 BFGS: 493 17:11:55 -298.595000 0.040711 BFGS: 494 17:11:55 -298.595274 0.041352 BFGS: 495 17:11:55 -298.595574 0.041598 BFGS: 496 17:11:56 -298.595900 0.041846 BFGS: 497 17:11:56 -298.596250 0.041800 BFGS: 498 17:11:56 -298.596625 0.041682 BFGS: 499 17:11:57 -298.597022 0.041317 BFGS: 500 17:11:57 -298.597441 0.040832 BFGS: 501 17:11:58 -298.597880 0.040116 BFGS: 502 17:11:58 -298.598337 0.039244 BFGS: 503 17:11:59 -298.598810 0.038141 BFGS: 504 17:11:59 -298.599295 0.036849 BFGS: 505 17:12:00 -298.599790 0.035310 BFGS: 506 17:12:00 -298.600290 0.033545 BFGS: 507 17:12:00 -298.600778 0.031561 BFGS: 508 17:12:01 -298.601230 0.029467 BFGS: 509 17:12:01 -298.601647 0.027248 BFGS: 510 17:12:02 -298.602028 0.024931 BFGS: 511 17:12:02 -298.602374 0.022508 BFGS: 512 17:12:03 -298.602684 0.019999 BFGS: 513 17:12:03 -298.602959 0.017399 BFGS: 514 17:12:04 -298.603196 0.014724 BFGS: 515 17:12:04 -298.603398 0.011971 BFGS: 516 17:12:05 -298.603563 0.009151 BFGS: 517 17:12:06 -298.603690 0.006262 BFGS: 518 17:12:06 -298.603780 0.003311 BFGS: 519 17:12:07 -298.603832 0.000864 BFGS: 520 17:12:07 -298.603843 0.000596 BFGS: 521 17:12:07 -298.603850 0.000864 BFGS: 522 17:12:08 -298.603856 0.000513 BFGS: 523 17:12:08 -298.603856 0.000217 BFGS: 524 17:12:08 -298.603856 0.000288 BFGS: 525 17:12:09 -298.603855 0.000177 BFGS: 526 17:12:09 -298.603855 0.000038 BFGS: 527 17:12:10 -298.603855 0.000024 BFGS: 528 17:12:10 -298.603855 0.000012 BFGS: 529 17:12:11 -298.603855 0.000006 BFGS: 530 17:12:11 -298.603855 0.000009 BFGS: 531 17:12:11 -298.603855 0.000002 BFGS: 532 17:12:11 -298.603855 0.000002 BFGS: 533 17:12:12 -298.603855 0.000001 BFGS: 534 17:12:13 -298.603855 0.000001 BFGS: 535 17:12:13 -298.603855 0.000001 BFGS: 536 17:12:14 -298.603855 0.000001 BFGS: 537 17:12:14 -298.603855 0.000000 BFGS: 538 17:12:14 -298.603855 0.000000 BFGS: 539 17:12:15 -298.603855 0.000000 BFGS: 540 17:12:15 -298.603855 0.000000 BFGS: 541 17:12:15 -298.603855 0.000000 BFGS: 542 17:12:15 -298.603855 0.000000 BFGS: 543 17:12:16 -298.603855 0.000000 BFGS: 544 17:12:17 -298.603855 0.000000 BFGS: 545 17:12:17 -298.603855 0.000000 BFGS: 546 17:12:18 -298.603855 0.000000 BFGS: 547 17:12:18 -298.603855 0.000000 BFGS: 548 17:12:19 -298.603855 0.000000 BFGS: 549 17:12:19 -298.603855 0.000000 Minimization converged after 549 steps. Maximum force component: 7.122831472369349e-09 eV/Angstrom Maximum stress component: 2.911898790312727e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.15539611 0.25 0. ] [0.84460389 0.75 0.5 ] [0.84460389 0.75 0. ] [0.15539611 0.25 0.5 ] [0.26490003 0.21223569 0.25 ] [0.73509997 0.78776431 0.75 ] [0.73509997 0.71223569 0.25 ] [0.26490003 0.28776431 0.75 ] [0.12620354 0.98809456 0.19928346] [0.87379646 0.01190544 0.69928346] [0.87379646 0.48809456 0.30071654] [0.12620354 0.51190544 0.80071654] [0.87379646 0.01190544 0.80071654] [0.12620354 0.98809456 0.30071654] [0.12620354 0.51190544 0.69928346] [0.87379646 0.48809456 0.19928346] [0.36746676 0.41669359 0.19546803] [0.63253324 0.58330641 0.69546803] [0.63253324 0.91669359 0.30453197] [0.36746676 0.08330641 0.80453197] [0.63253324 0.58330641 0.80453197] [0.36746676 0.41669359 0.30453197] [0.36746676 0.08330641 0.69546803] [0.63253324 0.91669359 0.19546803] [0.70635763 0.94073894 0.07244921] [0.29364237 0.05926106 0.57244921] [0.29364237 0.44073894 0.42755079] [0.70635763 0.55926106 0.92755079] [0.29364237 0.05926106 0.92755079] [0.70635763 0.94073894 0.42755079] [0.70635763 0.55926106 0.57244921] [0.29364237 0.44073894 0.07244921] [0.72303718 0.16524976 0.11571649] [0.27696282 0.83475024 0.61571649] [0.27696282 0.66524976 0.38428351] [0.72303718 0.33475024 0.88428351] [0.27696282 0.83475024 0.88428351] [0.72303718 0.16524976 0.38428351] [0.72303718 0.33475024 0.61571649] [0.27696282 0.66524976 0.11571649] [0.96497005 0.31596417 0.07959706] [0.03502995 0.68403583 0.57959706] [0.03502995 0.81596417 0.42040294] [0.96497005 0.18403583 0.92040294] [0.03502995 0.68403583 0.92040294] [0.96497005 0.31596417 0.42040294] [0.96497005 0.18403583 0.57959706] [0.03502995 0.81596417 0.07959706] [0.82666048 0.49419718 0.07211102] [0.17333952 0.50580282 0.57211102] [0.17333952 0.99419718 0.42788898] [0.82666048 0.00580282 0.92788898] [0.17333952 0.50580282 0.92788898] [0.82666048 0.49419718 0.42788898] [0.82666048 0.00580282 0.57211102] [0.17333952 0.99419718 0.07211102] [0.11576751 0.07960444 0.25 ] [0.88423249 0.92039556 0.75 ] [0.88423249 0.57960444 0.25 ] [0.11576751 0.42039556 0.75 ] [0.38409498 0.31427768 0.25 ] [0.61590502 0.68572232 0.75 ] [0.61590502 0.81427768 0.25 ] [0.38409498 0.18572232 0.75 ] [0.34572837 0.53696594 0.38486086] [0.65427163 0.46303406 0.88486086] [0.65427163 0.03696594 0.11513914] [0.34572837 0.96303406 0.61513914] [0.65427163 0.46303406 0.61513914] [0.34572837 0.53696594 0.11513914] [0.34572837 0.96303406 0.88486086] [0.65427163 0.03696594 0.38486086] [0.14065669 0.87078012 0.39260222] [0.85934331 0.12921988 0.89260222] [0.85934331 0.37078012 0.10739778] [0.14065669 0.62921988 0.60739778] [0.85934331 0.12921988 0.60739778] [0.14065669 0.87078012 0.10739778] [0.14065669 0.62921988 0.89260222] [0.85934331 0.37078012 0.39260222]] cellpar = Cell([[8.031043835769786, -3.650440787713049e-37, 0.0], [-1.1374676624509417e-35, 6.5428429588579435, 0.0], [0.0, 0.0, 16.266826141564668]]) forces = [[ 7.12283147e-09 -3.23762080e-46 0.00000000e+00] [-7.12283147e-09 3.23762080e-46 0.00000000e+00] [-7.12283147e-09 3.23762080e-46 0.00000000e+00] [ 7.12283147e-09 -3.23762080e-46 0.00000000e+00] [-6.44719004e-09 -2.15452388e-09 5.38224128e-23] [ 6.44719004e-09 2.15452388e-09 -5.38224128e-23] [ 6.44719004e-09 -2.15452388e-09 1.07644826e-22] [-6.44719004e-09 2.15452388e-09 -1.07644826e-22] [-1.78192431e-09 -5.82532953e-10 5.88827958e-10] [ 1.78192431e-09 5.82532953e-10 5.88827958e-10] [ 1.78192431e-09 -5.82532953e-10 -5.88827958e-10] [-1.78192431e-09 5.82532953e-10 -5.88827958e-10] [ 1.78192431e-09 5.82532953e-10 -5.88827958e-10] [-1.78192431e-09 -5.82532953e-10 -5.88827958e-10] [-1.78192431e-09 5.82532953e-10 5.88827958e-10] [ 1.78192431e-09 -5.82532953e-10 5.88827958e-10] [-2.31520866e-09 6.03285361e-10 -2.14566359e-11] [ 2.31520866e-09 -6.03285361e-10 -2.14566359e-11] [ 2.31520866e-09 6.03285361e-10 2.14566359e-11] [-2.31520866e-09 -6.03285361e-10 2.14566359e-11] [ 2.31520866e-09 -6.03285361e-10 2.14566359e-11] [-2.31520866e-09 6.03285361e-10 2.14566359e-11] [-2.31520866e-09 -6.03285361e-10 -2.14566359e-11] [ 2.31520866e-09 6.03285361e-10 -2.14566359e-11] [ 2.29174155e-10 2.06529813e-09 3.74477719e-09] [-2.29174155e-10 -2.06529813e-09 3.74477719e-09] [-2.29174155e-10 2.06529813e-09 -3.74477719e-09] [ 2.29174155e-10 -2.06529813e-09 -3.74477719e-09] [-2.29174155e-10 -2.06529813e-09 -3.74477719e-09] [ 2.29174155e-10 2.06529813e-09 -3.74477719e-09] [ 2.29174155e-10 -2.06529813e-09 3.74477719e-09] [-2.29174155e-10 2.06529813e-09 3.74477719e-09] [ 1.87098530e-09 1.17112587e-09 2.36478700e-09] [-1.87098530e-09 -1.17112587e-09 2.36478700e-09] [-1.87098530e-09 1.17112587e-09 -2.36478700e-09] [ 1.87098530e-09 -1.17112587e-09 -2.36478700e-09] [-1.87098530e-09 -1.17112587e-09 -2.36478700e-09] [ 1.87098530e-09 1.17112587e-09 -2.36478700e-09] [ 1.87098530e-09 -1.17112587e-09 2.36478700e-09] [-1.87098530e-09 1.17112587e-09 2.36478700e-09] [-3.65507962e-09 1.26915386e-09 3.86716514e-09] [ 3.65507962e-09 -1.26915386e-09 3.86716514e-09] [ 3.65507962e-09 1.26915386e-09 -3.86716514e-09] [-3.65507962e-09 -1.26915386e-09 -3.86716514e-09] [ 3.65507962e-09 -1.26915386e-09 -3.86716514e-09] [-3.65507962e-09 1.26915386e-09 -3.86716514e-09] [-3.65507962e-09 -1.26915386e-09 3.86716514e-09] [ 3.65507962e-09 1.26915386e-09 3.86716514e-09] [ 2.22245570e-09 -1.27535878e-09 2.57813210e-09] [-2.22245570e-09 1.27535878e-09 2.57813210e-09] [-2.22245570e-09 -1.27535878e-09 -2.57813210e-09] [ 2.22245570e-09 1.27535878e-09 -2.57813210e-09] [-2.22245570e-09 1.27535878e-09 -2.57813210e-09] [ 2.22245570e-09 -1.27535878e-09 -2.57813210e-09] [ 2.22245570e-09 1.27535878e-09 2.57813210e-09] [-2.22245570e-09 -1.27535878e-09 2.57813210e-09] [ 4.49485512e-09 2.89898136e-09 2.15289651e-22] [-4.49485512e-09 -2.89898136e-09 -2.15289651e-22] [-4.49485512e-09 2.89898136e-09 1.07644826e-22] [ 4.49485512e-09 -2.89898136e-09 -1.07644826e-22] [ 7.04608874e-09 2.83684935e-11 -1.07644826e-22] [-7.04608874e-09 -2.83684935e-11 1.07644826e-22] [-7.04608874e-09 2.83684935e-11 0.00000000e+00] [ 7.04608874e-09 -2.83684935e-11 0.00000000e+00] [-3.04150935e-11 -1.99068574e-09 5.90872978e-09] [ 3.04150935e-11 1.99068574e-09 5.90872978e-09] [ 3.04150935e-11 -1.99068574e-09 -5.90872978e-09] [-3.04150935e-11 1.99068574e-09 -5.90872978e-09] [ 3.04150935e-11 1.99068574e-09 -5.90872978e-09] [-3.04150935e-11 -1.99068574e-09 -5.90872978e-09] [-3.04150935e-11 1.99068574e-09 5.90872978e-09] [ 3.04150935e-11 -1.99068574e-09 5.90872978e-09] [ 3.57230802e-10 -1.86434430e-09 5.83686211e-09] [-3.57230802e-10 1.86434430e-09 5.83686211e-09] [-3.57230802e-10 -1.86434430e-09 -5.83686211e-09] [ 3.57230802e-10 1.86434430e-09 -5.83686211e-09] [-3.57230802e-10 1.86434430e-09 -5.83686211e-09] [ 3.57230802e-10 -1.86434430e-09 -5.83686211e-09] [ 3.57230802e-10 1.86434430e-09 5.83686211e-09] [-3.57230802e-10 -1.86434430e-09 5.83686211e-09]] stress = [ 2.91189879e-11 2.26196611e-11 -1.28155683e-11 0.00000000e+00 0.00000000e+00 3.00256167e-32] energy per atom = -3.699952477822137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0