element(s): ['Cl'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7388', '0.55409107', '1.0826097', '0.61207445', '0.10553855'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0. 0.61207445 0.10553855]] spacegroup = 64 cell = [[7.7388, 0, 0], [0, 4.288, 0], [0, 0, 8.3781]] ========================================= Step Time Energy fmax BFGS: 0 15:49:56 12.275998 4.603747 BFGS: 1 15:49:56 10.847104 4.208216 BFGS: 2 15:49:56 9.771173 3.882211 BFGS: 3 15:49:56 8.928552 3.605955 BFGS: 4 15:49:56 8.247939 3.366939 BFGS: 5 15:49:56 7.684008 3.156775 BFGS: 6 15:49:56 7.206554 2.969583 BFGS: 7 15:49:56 6.794708 2.801097 BFGS: 8 15:49:56 6.433642 2.648139 BFGS: 9 15:49:56 6.112577 2.508280 BFGS: 10 15:49:56 5.823530 2.379630 BFGS: 11 15:49:56 5.560491 2.260691 BFGS: 12 15:49:56 5.318878 2.150259 BFGS: 13 15:49:56 5.095154 2.047348 BFGS: 14 15:49:56 4.886557 1.951146 BFGS: 15 15:49:56 4.690912 1.860972 BFGS: 16 15:49:56 4.506489 1.776251 BFGS: 17 15:49:56 4.331900 1.696491 BFGS: 18 15:49:56 4.166024 1.621268 BFGS: 19 15:49:56 4.007946 1.550214 BFGS: 20 15:49:56 3.856914 1.483006 BFGS: 21 15:49:56 3.712308 1.419358 BFGS: 22 15:49:56 3.573607 1.359017 BFGS: 23 15:49:56 3.440377 1.301755 BFGS: 24 15:49:56 3.312248 1.258144 BFGS: 25 15:49:56 3.188904 1.223333 BFGS: 26 15:49:56 3.070073 1.188882 BFGS: 27 15:49:56 2.955519 1.154833 BFGS: 28 15:49:56 2.845035 1.121223 BFGS: 29 15:49:56 2.738438 1.088090 BFGS: 30 15:49:56 2.635564 1.055463 BFGS: 31 15:49:56 2.536267 1.023373 BFGS: 32 15:49:56 2.440412 0.991844 BFGS: 33 15:49:56 2.347877 0.960898 BFGS: 34 15:49:56 2.258549 0.930554 BFGS: 35 15:49:56 2.172323 0.900830 BFGS: 36 15:49:56 2.089099 0.871739 BFGS: 37 15:49:56 2.008785 0.843292 BFGS: 38 15:49:56 1.931291 0.815498 BFGS: 39 15:49:56 1.856534 0.788364 BFGS: 40 15:49:56 1.784431 0.761895 BFGS: 41 15:49:56 1.714904 0.736093 BFGS: 42 15:49:56 1.647878 0.710960 BFGS: 43 15:49:56 1.583279 0.686494 BFGS: 44 15:49:56 1.521035 0.662693 BFGS: 45 15:49:56 1.461077 0.639554 BFGS: 46 15:49:56 1.403336 0.617072 BFGS: 47 15:49:56 1.347746 0.595240 BFGS: 48 15:49:56 1.294242 0.574052 BFGS: 49 15:49:56 1.242759 0.553500 BFGS: 50 15:49:56 1.193235 0.533575 BFGS: 51 15:49:56 1.145609 0.514267 BFGS: 52 15:49:56 1.099821 0.495566 BFGS: 53 15:49:56 1.055811 0.477461 BFGS: 54 15:49:56 1.013521 0.459940 BFGS: 55 15:49:56 0.972896 0.442992 BFGS: 56 15:49:56 0.933878 0.426605 BFGS: 57 15:49:56 0.896414 0.410766 BFGS: 58 15:49:56 0.860451 0.395461 BFGS: 59 15:49:56 0.825936 0.380679 BFGS: 60 15:49:56 0.792818 0.366406 BFGS: 61 15:49:56 0.761047 0.352629 BFGS: 62 15:49:56 0.730574 0.339334 BFGS: 63 15:49:56 0.701353 0.326509 BFGS: 64 15:49:56 0.673336 0.314140 BFGS: 65 15:49:56 0.646477 0.302213 BFGS: 66 15:49:56 0.620734 0.290715 BFGS: 67 15:49:56 0.596063 0.279634 BFGS: 68 15:49:56 0.572422 0.268957 BFGS: 69 15:49:56 0.549770 0.258670 BFGS: 70 15:49:56 0.528068 0.248762 BFGS: 71 15:49:56 0.507278 0.239219 BFGS: 72 15:49:56 0.487362 0.230030 BFGS: 73 15:49:56 0.468284 0.221182 BFGS: 74 15:49:56 0.450009 0.212664 BFGS: 75 15:49:56 0.432504 0.204771 BFGS: 76 15:49:56 0.415736 0.199187 BFGS: 77 15:49:56 0.399672 0.193816 BFGS: 78 15:49:56 0.384283 0.188649 BFGS: 79 15:49:56 0.369538 0.183676 BFGS: 80 15:49:56 0.355410 0.178887 BFGS: 81 15:49:56 0.341871 0.174275 BFGS: 82 15:49:56 0.328895 0.169831 BFGS: 83 15:49:56 0.316455 0.165546 BFGS: 84 15:49:56 0.304528 0.161414 BFGS: 85 15:49:56 0.293091 0.157427 BFGS: 86 15:49:56 0.282120 0.153577 BFGS: 87 15:49:56 0.271594 0.149859 BFGS: 88 15:49:56 0.261492 0.146266 BFGS: 89 15:49:56 0.251794 0.142791 BFGS: 90 15:49:56 0.242482 0.139430 BFGS: 91 15:49:56 0.233537 0.136176 BFGS: 92 15:49:57 0.224942 0.133023 BFGS: 93 15:49:57 0.216679 0.129968 BFGS: 94 15:49:57 0.208734 0.127005 BFGS: 95 15:49:57 0.201091 0.124130 BFGS: 96 15:49:57 0.193736 0.121338 BFGS: 97 15:49:57 0.186655 0.118625 BFGS: 98 15:49:57 0.179834 0.115988 BFGS: 99 15:49:57 0.173262 0.113422 BFGS: 100 15:49:57 0.166927 0.110924 BFGS: 101 15:49:57 0.160817 0.108490 BFGS: 102 15:49:57 0.154922 0.106118 BFGS: 103 15:49:57 0.149231 0.103804 BFGS: 104 15:49:57 0.143736 0.101546 BFGS: 105 15:49:57 0.138426 0.099341 BFGS: 106 15:49:57 0.133294 0.097187 BFGS: 107 15:49:57 0.128331 0.095080 BFGS: 108 15:49:57 0.123530 0.093019 BFGS: 109 15:49:57 0.118883 0.091001 BFGS: 110 15:49:57 0.114383 0.089026 BFGS: 111 15:49:57 0.110024 0.087090 BFGS: 112 15:49:57 0.105800 0.085192 BFGS: 113 15:49:57 0.101705 0.083330 BFGS: 114 15:49:57 0.097733 0.081503 BFGS: 115 15:49:57 0.093880 0.079709 BFGS: 116 15:49:57 0.090140 0.077948 BFGS: 117 15:49:57 0.086509 0.076217 BFGS: 118 15:49:57 0.082983 0.074516 BFGS: 119 15:49:57 0.079557 0.072843 BFGS: 120 15:49:57 0.076228 0.071198 BFGS: 121 15:49:57 0.072992 0.069579 BFGS: 122 15:49:57 0.069845 0.067985 BFGS: 123 15:49:57 0.066786 0.066417 BFGS: 124 15:49:57 0.063809 0.064872 BFGS: 125 15:49:57 0.060913 0.063351 BFGS: 126 15:49:57 0.058096 0.061852 BFGS: 127 15:49:57 0.055353 0.060376 BFGS: 128 15:49:57 0.052684 0.058920 BFGS: 129 15:49:57 0.050086 0.057486 BFGS: 130 15:49:57 0.047556 0.056073 BFGS: 131 15:49:57 0.045093 0.054679 BFGS: 132 15:49:57 0.042695 0.053305 BFGS: 133 15:49:57 0.040361 0.051951 BFGS: 134 15:49:57 0.038087 0.050616 BFGS: 135 15:49:57 0.035874 0.049299 BFGS: 136 15:49:57 0.033719 0.048002 BFGS: 137 15:49:57 0.031622 0.046722 BFGS: 138 15:49:57 0.029580 0.045461 BFGS: 139 15:49:57 0.027592 0.044217 BFGS: 140 15:49:57 0.025658 0.042992 BFGS: 141 15:49:57 0.023776 0.041784 BFGS: 142 15:49:57 0.021945 0.040594 BFGS: 143 15:49:57 0.020164 0.039421 BFGS: 144 15:49:57 0.018432 0.038266 BFGS: 145 15:49:57 0.016749 0.037128 BFGS: 146 15:49:57 0.015113 0.036159 BFGS: 147 15:49:57 0.013523 0.035575 BFGS: 148 15:49:57 0.011979 0.034977 BFGS: 149 15:49:57 0.010480 0.034369 BFGS: 150 15:49:57 0.009025 0.033749 BFGS: 151 15:49:57 0.007614 0.033120 BFGS: 152 15:49:57 0.006245 0.032483 BFGS: 153 15:49:57 0.004919 0.031837 BFGS: 154 15:49:57 0.003634 0.031185 BFGS: 155 15:49:57 0.002390 0.030527 BFGS: 156 15:49:57 0.001186 0.029864 BFGS: 157 15:49:57 0.000022 0.029197 BFGS: 158 15:49:57 -0.001103 0.028527 BFGS: 159 15:49:57 -0.002190 0.027854 BFGS: 160 15:49:57 -0.003238 0.027180 BFGS: 161 15:49:57 -0.004250 0.026506 BFGS: 162 15:49:57 -0.005224 0.025831 BFGS: 163 15:49:57 -0.006162 0.025158 BFGS: 164 15:49:57 -0.007064 0.024486 BFGS: 165 15:49:57 -0.007931 0.023817 BFGS: 166 15:49:57 -0.008763 0.023151 BFGS: 167 15:49:57 -0.009561 0.022488 BFGS: 168 15:49:57 -0.010325 0.021831 BFGS: 169 15:49:57 -0.011056 0.021178 BFGS: 170 15:49:57 -0.011754 0.020531 BFGS: 171 15:49:57 -0.012420 0.019891 BFGS: 172 15:49:57 -0.013054 0.019258 BFGS: 173 15:49:57 -0.013657 0.018632 BFGS: 174 15:49:57 -0.014230 0.018014 BFGS: 175 15:49:57 -0.014772 0.017405 BFGS: 176 15:49:57 -0.015285 0.016805 BFGS: 177 15:49:57 -0.015769 0.016215 BFGS: 178 15:49:57 -0.016225 0.015634 BFGS: 179 15:49:57 -0.016653 0.015064 BFGS: 180 15:49:57 -0.017053 0.014505 BFGS: 181 15:49:57 -0.017427 0.013957 BFGS: 182 15:49:57 -0.017774 0.013420 BFGS: 183 15:49:57 -0.018096 0.012894 BFGS: 184 15:49:57 -0.018393 0.012381 BFGS: 185 15:49:57 -0.018666 0.011880 BFGS: 186 15:49:57 -0.018914 0.011391 BFGS: 187 15:49:57 -0.019140 0.010915 BFGS: 188 15:49:57 -0.019342 0.010451 BFGS: 189 15:49:57 -0.019523 0.010001 BFGS: 190 15:49:57 -0.019683 0.009563 BFGS: 191 15:49:57 -0.019821 0.009138 BFGS: 192 15:49:57 -0.019940 0.008726 BFGS: 193 15:49:57 -0.020039 0.008326 BFGS: 194 15:49:57 -0.020120 0.007940 BFGS: 195 15:49:57 -0.020183 0.007565 BFGS: 196 15:49:57 -0.020229 0.007203 BFGS: 197 15:49:57 -0.020260 0.006851 BFGS: 198 15:49:57 -0.020277 0.006506 BFGS: 199 15:49:57 -0.020285 0.006343 BFGS: 200 15:49:57 -0.020308 0.006059 BFGS: 201 15:49:57 -0.020363 0.005614 BFGS: 202 15:49:57 -0.020474 0.005056 BFGS: 203 15:49:57 -0.020715 0.005010 BFGS: 204 15:49:57 -0.021411 0.004942 BFGS: 205 15:49:57 -0.021993 0.004834 BFGS: 206 15:49:57 -0.022198 0.004771 BFGS: 207 15:49:57 -0.022333 0.004729 BFGS: 208 15:49:57 -0.022438 0.004698 BFGS: 209 15:49:57 -0.022526 0.004676 BFGS: 210 15:49:57 -0.022599 0.004660 BFGS: 211 15:49:57 -0.022661 0.004648 BFGS: 212 15:49:57 -0.022711 0.004639 BFGS: 213 15:49:57 -0.022748 0.004632 BFGS: 214 15:49:57 -0.022772 0.004624 BFGS: 215 15:49:57 -0.022782 0.004616 BFGS: 216 15:49:57 -0.022782 0.004615 BFGS: 217 15:49:57 -0.022783 0.004613 BFGS: 218 15:49:57 -0.022786 0.004608 BFGS: 219 15:49:57 -0.022794 0.004598 BFGS: 220 15:49:57 -0.022814 0.004575 BFGS: 221 15:49:57 -0.022862 0.004528 BFGS: 222 15:49:57 -0.022950 0.004450 BFGS: 223 15:49:57 -0.023079 0.004343 BFGS: 224 15:49:57 -0.023227 0.004225 BFGS: 225 15:49:57 -0.023391 0.004098 BFGS: 226 15:49:57 -0.023568 0.003962 BFGS: 227 15:49:57 -0.023755 0.003817 BFGS: 228 15:49:57 -0.023951 0.003665 BFGS: 229 15:49:57 -0.024154 0.003507 BFGS: 230 15:49:57 -0.024361 0.003342 BFGS: 231 15:49:57 -0.024573 0.003172 BFGS: 232 15:49:57 -0.024787 0.003070 BFGS: 233 15:49:57 -0.025002 0.003051 BFGS: 234 15:49:57 -0.025217 0.003018 BFGS: 235 15:49:57 -0.025431 0.002973 BFGS: 236 15:49:57 -0.025643 0.002915 BFGS: 237 15:49:57 -0.025852 0.002846 BFGS: 238 15:49:57 -0.026057 0.002767 BFGS: 239 15:49:57 -0.026256 0.002678 BFGS: 240 15:49:57 -0.026449 0.002580 BFGS: 241 15:49:57 -0.026635 0.002474 BFGS: 242 15:49:57 -0.026812 0.002361 BFGS: 243 15:49:57 -0.026981 0.002241 BFGS: 244 15:49:57 -0.027140 0.002116 BFGS: 245 15:49:57 -0.027287 0.001987 BFGS: 246 15:49:57 -0.027420 0.001858 BFGS: 247 15:49:57 -0.027538 0.001731 BFGS: 248 15:49:57 -0.027643 0.001606 BFGS: 249 15:49:57 -0.027737 0.001482 BFGS: 250 15:49:57 -0.027819 0.001360 BFGS: 251 15:49:57 -0.027892 0.001240 BFGS: 252 15:49:57 -0.027956 0.001122 BFGS: 253 15:49:57 -0.028011 0.001007 BFGS: 254 15:49:57 -0.028058 0.000894 BFGS: 255 15:49:57 -0.028098 0.000788 BFGS: 256 15:49:57 -0.028132 0.000778 BFGS: 257 15:49:58 -0.028158 0.000763 BFGS: 258 15:49:58 -0.028180 0.000742 BFGS: 259 15:49:58 -0.028195 0.000716 BFGS: 260 15:49:58 -0.028206 0.000684 BFGS: 261 15:49:58 -0.028213 0.000647 BFGS: 262 15:49:58 -0.028216 0.000603 BFGS: 263 15:49:58 -0.028216 0.000593 BFGS: 264 15:49:58 -0.028216 0.000590 BFGS: 265 15:49:58 -0.028216 0.000579 BFGS: 266 15:49:58 -0.028216 0.000567 BFGS: 267 15:49:58 -0.028216 0.000547 BFGS: 268 15:49:58 -0.028217 0.000521 BFGS: 269 15:49:58 -0.028219 0.000484 BFGS: 270 15:49:58 -0.028223 0.000430 BFGS: 271 15:49:58 -0.028234 0.000479 BFGS: 272 15:49:58 -0.028255 0.000623 BFGS: 273 15:49:58 -0.028282 0.000737 BFGS: 274 15:49:58 -0.028315 0.000832 BFGS: 275 15:49:58 -0.028353 0.000915 BFGS: 276 15:49:58 -0.028396 0.000989 BFGS: 277 15:49:58 -0.028441 0.001057 BFGS: 278 15:49:58 -0.028489 0.001120 BFGS: 279 15:49:58 -0.028538 0.001181 BFGS: 280 15:49:58 -0.028589 0.001240 BFGS: 281 15:49:58 -0.028639 0.001298 BFGS: 282 15:49:58 -0.028690 0.001356 BFGS: 283 15:49:58 -0.028742 0.001413 BFGS: 284 15:49:58 -0.028793 0.001471 BFGS: 285 15:49:58 -0.028844 0.001528 BFGS: 286 15:49:58 -0.028895 0.001585 BFGS: 287 15:49:58 -0.028946 0.001643 BFGS: 288 15:49:58 -0.028997 0.001701 BFGS: 289 15:49:58 -0.029048 0.001759 BFGS: 290 15:49:58 -0.029099 0.001819 BFGS: 291 15:49:58 -0.029149 0.001879 BFGS: 292 15:49:58 -0.029200 0.001941 BFGS: 293 15:49:58 -0.029250 0.002005 BFGS: 294 15:49:58 -0.029300 0.002069 BFGS: 295 15:49:58 -0.029350 0.002137 BFGS: 296 15:49:58 -0.029399 0.002205 BFGS: 297 15:49:58 -0.029448 0.002278 BFGS: 298 15:49:58 -0.029496 0.002351 BFGS: 299 15:49:58 -0.029545 0.002431 BFGS: 300 15:49:58 -0.029594 0.002507 BFGS: 301 15:49:58 -0.029644 0.002598 BFGS: 302 15:49:58 -0.029694 0.002674 BFGS: 303 15:49:58 -0.029745 0.002785 BFGS: 304 15:49:58 -0.029796 0.002864 BFGS: 305 15:49:58 -0.029851 0.002999 BFGS: 306 15:49:58 -0.029907 0.003345 BFGS: 307 15:49:58 -0.029962 0.003425 BFGS: 308 15:49:58 -0.030019 0.003521 BFGS: 309 15:49:58 -0.030077 0.003619 BFGS: 310 15:49:58 -0.030138 0.003719 BFGS: 311 15:49:58 -0.030200 0.003823 BFGS: 312 15:49:58 -0.030265 0.003928 BFGS: 313 15:49:58 -0.030331 0.004037 BFGS: 314 15:49:58 -0.030400 0.004147 BFGS: 315 15:49:58 -0.030472 0.004260 BFGS: 316 15:49:58 -0.030545 0.004374 BFGS: 317 15:49:58 -0.030621 0.004490 BFGS: 318 15:49:58 -0.030700 0.004606 BFGS: 319 15:49:58 -0.030780 0.004724 BFGS: 320 15:49:58 -0.030863 0.004841 BFGS: 321 15:49:58 -0.030947 0.004957 BFGS: 322 15:49:58 -0.031033 0.005073 BFGS: 323 15:49:58 -0.031120 0.005186 BFGS: 324 15:49:58 -0.031207 0.005296 BFGS: 325 15:49:58 -0.031294 0.005405 BFGS: 326 15:49:58 -0.031380 0.005508 BFGS: 327 15:49:58 -0.031465 0.005606 BFGS: 328 15:49:58 -0.031548 0.005697 BFGS: 329 15:49:58 -0.031627 0.005780 BFGS: 330 15:49:58 -0.031703 0.005854 BFGS: 331 15:49:58 -0.031773 0.005917 BFGS: 332 15:49:58 -0.031838 0.005967 BFGS: 333 15:49:58 -0.031895 0.006003 BFGS: 334 15:49:58 -0.031943 0.006023 BFGS: 335 15:49:58 -0.031982 0.006023 BFGS: 336 15:49:58 -0.032010 0.005998 BFGS: 337 15:49:58 -0.032030 0.005939 BFGS: 338 15:49:58 -0.032048 0.005866 BFGS: 339 15:49:58 -0.032104 0.005668 BFGS: 340 15:49:58 -0.032222 0.005224 BFGS: 341 15:49:58 -0.032438 0.004649 BFGS: 342 15:49:58 -0.032712 0.004165 BFGS: 343 15:49:58 -0.033200 0.003528 BFGS: 344 15:49:58 -0.033575 0.003241 BFGS: 345 15:49:58 -0.033840 0.002714 BFGS: 346 15:49:58 -0.034055 0.002370 BFGS: 347 15:49:58 -0.034238 0.001903 BFGS: 348 15:49:58 -0.034374 0.001501 BFGS: 349 15:49:58 -0.034475 0.001103 BFGS: 350 15:49:58 -0.034541 0.000862 BFGS: 351 15:49:58 -0.034574 0.000658 BFGS: 352 15:49:58 -0.034577 0.000656 BFGS: 353 15:49:58 -0.034578 0.000661 BFGS: 354 15:49:58 -0.034578 0.000654 BFGS: 355 15:49:58 -0.034578 0.000649 BFGS: 356 15:49:58 -0.034578 0.000643 BFGS: 357 15:49:58 -0.034578 0.000648 BFGS: 358 15:49:58 -0.034578 0.000665 BFGS: 359 15:49:58 -0.034579 0.000691 BFGS: 360 15:49:58 -0.034581 0.000735 BFGS: 361 15:49:58 -0.034585 0.000810 BFGS: 362 15:49:58 -0.034597 0.000941 BFGS: 363 15:49:58 -0.034620 0.001105 BFGS: 364 15:49:58 -0.034651 0.001253 BFGS: 365 15:49:58 -0.034689 0.001390 BFGS: 366 15:49:58 -0.034732 0.001520 BFGS: 367 15:49:58 -0.034778 0.001645 BFGS: 368 15:49:58 -0.034826 0.001767 BFGS: 369 15:49:58 -0.034875 0.001886 BFGS: 370 15:49:58 -0.034925 0.002002 BFGS: 371 15:49:58 -0.034976 0.002116 BFGS: 372 15:49:58 -0.035027 0.002226 BFGS: 373 15:49:58 -0.035079 0.002334 BFGS: 374 15:49:58 -0.035130 0.002437 BFGS: 375 15:49:58 -0.035182 0.002537 BFGS: 376 15:49:58 -0.035233 0.002633 BFGS: 377 15:49:58 -0.035284 0.002724 BFGS: 378 15:49:58 -0.035335 0.002811 BFGS: 379 15:49:58 -0.035385 0.002892 BFGS: 380 15:49:58 -0.035435 0.002968 BFGS: 381 15:49:58 -0.035484 0.003038 BFGS: 382 15:49:58 -0.035533 0.003101 BFGS: 383 15:49:58 -0.035582 0.003158 BFGS: 384 15:49:58 -0.035630 0.003207 BFGS: 385 15:49:58 -0.035678 0.003248 BFGS: 386 15:49:58 -0.035726 0.003280 BFGS: 387 15:49:58 -0.035775 0.003302 BFGS: 388 15:49:58 -0.035825 0.003314 BFGS: 389 15:49:58 -0.035875 0.003314 BFGS: 390 15:49:58 -0.035926 0.003302 BFGS: 391 15:49:58 -0.035979 0.003277 BFGS: 392 15:49:58 -0.036033 0.003239 BFGS: 393 15:49:58 -0.036089 0.003188 BFGS: 394 15:49:58 -0.036148 0.003123 BFGS: 395 15:49:58 -0.036210 0.003044 BFGS: 396 15:49:58 -0.036275 0.002952 BFGS: 397 15:49:58 -0.036343 0.002847 BFGS: 398 15:49:58 -0.036414 0.002729 BFGS: 399 15:49:58 -0.036489 0.002599 BFGS: 400 15:49:58 -0.036566 0.002456 BFGS: 401 15:49:58 -0.036647 0.002301 BFGS: 402 15:49:58 -0.036729 0.002136 BFGS: 403 15:49:58 -0.036813 0.001960 BFGS: 404 15:49:58 -0.036898 0.001774 BFGS: 405 15:49:58 -0.036983 0.001612 BFGS: 406 15:49:58 -0.037066 0.001479 BFGS: 407 15:49:58 -0.037147 0.001328 BFGS: 408 15:49:58 -0.037223 0.001159 BFGS: 409 15:49:58 -0.037293 0.000969 BFGS: 410 15:49:58 -0.037354 0.000756 BFGS: 411 15:49:58 -0.037402 0.000517 BFGS: 412 15:49:58 -0.037427 0.000325 BFGS: 413 15:49:58 -0.037439 0.000171 BFGS: 414 15:49:58 -0.037445 0.000106 BFGS: 415 15:49:58 -0.037448 0.000098 BFGS: 416 15:49:58 -0.037450 0.000050 BFGS: 417 15:49:58 -0.037450 0.000012 BFGS: 418 15:49:59 -0.037450 0.000004 BFGS: 419 15:49:59 -0.037450 0.000002 BFGS: 420 15:49:59 -0.037450 0.000001 BFGS: 421 15:49:59 -0.037450 0.000000 BFGS: 422 15:49:59 -0.037450 0.000000 BFGS: 423 15:49:59 -0.037450 0.000000 Minimization converged after 423 steps. Maximum force component: 2.629708682088379e-09 eV/Angstrom Maximum stress component: 3.237636009245197e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[0.00000000e+00 2.49999946e-01 1.24999999e-01] [0.00000000e+00 2.50000054e-01 6.24999999e-01] [5.65951782e-33 7.49999946e-01 3.75000001e-01] [1.88110580e-33 7.50000054e-01 8.75000001e-01] [5.00000000e-01 7.49999946e-01 1.24999999e-01] [5.00000000e-01 7.50000054e-01 6.24999999e-01] [5.00000000e-01 2.49999946e-01 3.75000001e-01] [5.00000000e-01 2.50000054e-01 8.75000001e-01]] cellpar = Cell([[8.142903266348158, -1.3250904872870579e-35, 0.0], [-3.3044852844128535e-36, 8.142903048336366, 0.0], [0.0, 0.0, 16.285806106696437]]) forces = [[-1.06716654e-45 2.62970868e-09 2.14977604e-10] [ 1.06716654e-45 -2.62970868e-09 2.14977604e-10] [-1.06716654e-45 2.62970868e-09 -2.14977604e-10] [ 1.06716654e-45 -2.62970868e-09 -2.14977604e-10] [-1.06716654e-45 2.62970868e-09 2.14977604e-10] [ 1.06716654e-45 -2.62970868e-09 2.14977604e-10] [-1.06716654e-45 2.62970868e-09 -2.14977604e-10] [ 1.06716654e-45 -2.62970868e-09 -2.14977604e-10]] stress = [3.23763601e-11 2.40697217e-11 2.42606682e-11 0.00000000e+00 0.00000000e+00 3.63071332e-37] energy per atom = -0.004680855964980581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.