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 16:40:57 12.275998 4.6037 BFGS: 1 16:40:57 10.847104 4.2082 BFGS: 2 16:40:57 9.771173 3.8822 BFGS: 3 16:40:57 8.928552 3.6060 BFGS: 4 16:40:57 8.247939 3.3669 BFGS: 5 16:40:57 7.684008 3.1568 BFGS: 6 16:40:57 7.206554 2.9696 BFGS: 7 16:40:57 6.794708 2.8011 BFGS: 8 16:40:57 6.433642 2.6481 BFGS: 9 16:40:57 6.112577 2.5083 BFGS: 10 16:40:57 5.823530 2.3796 BFGS: 11 16:40:57 5.560491 2.2607 BFGS: 12 16:40:57 5.318878 2.1503 BFGS: 13 16:40:57 5.095154 2.0473 BFGS: 14 16:40:57 4.886557 1.9511 BFGS: 15 16:40:57 4.690912 1.8610 BFGS: 16 16:40:57 4.506489 1.7763 BFGS: 17 16:40:57 4.331900 1.6965 BFGS: 18 16:40:57 4.166024 1.6213 BFGS: 19 16:40:57 4.007946 1.5502 BFGS: 20 16:40:57 3.856914 1.4830 BFGS: 21 16:40:57 3.712308 1.4194 BFGS: 22 16:40:57 3.573607 1.3590 BFGS: 23 16:40:57 3.440377 1.3018 BFGS: 24 16:40:57 3.312248 1.2581 BFGS: 25 16:40:57 3.188904 1.2233 BFGS: 26 16:40:57 3.070073 1.1889 BFGS: 27 16:40:57 2.955519 1.1548 BFGS: 28 16:40:57 2.845035 1.1212 BFGS: 29 16:40:57 2.738438 1.0881 BFGS: 30 16:40:58 2.635564 1.0555 BFGS: 31 16:40:58 2.536267 1.0234 BFGS: 32 16:40:58 2.440412 0.9918 BFGS: 33 16:40:58 2.347877 0.9609 BFGS: 34 16:40:58 2.258549 0.9306 BFGS: 35 16:40:58 2.172323 0.9008 BFGS: 36 16:40:58 2.089099 0.8717 BFGS: 37 16:40:58 2.008785 0.8433 BFGS: 38 16:40:58 1.931291 0.8155 BFGS: 39 16:40:58 1.856534 0.7884 BFGS: 40 16:40:58 1.784431 0.7619 BFGS: 41 16:40:58 1.714904 0.7361 BFGS: 42 16:40:58 1.647878 0.7110 BFGS: 43 16:40:58 1.583279 0.6865 BFGS: 44 16:40:58 1.521035 0.6627 BFGS: 45 16:40:58 1.461077 0.6396 BFGS: 46 16:40:58 1.403336 0.6171 BFGS: 47 16:40:58 1.347746 0.5952 BFGS: 48 16:40:58 1.294242 0.5741 BFGS: 49 16:40:58 1.242759 0.5535 BFGS: 50 16:40:58 1.193235 0.5336 BFGS: 51 16:40:58 1.145609 0.5143 BFGS: 52 16:40:58 1.099821 0.4956 BFGS: 53 16:40:58 1.055811 0.4775 BFGS: 54 16:40:58 1.013521 0.4599 BFGS: 55 16:40:58 0.972896 0.4430 BFGS: 56 16:40:58 0.933878 0.4266 BFGS: 57 16:40:58 0.896414 0.4108 BFGS: 58 16:40:58 0.860451 0.3955 BFGS: 59 16:40:58 0.825936 0.3807 BFGS: 60 16:40:58 0.792818 0.3664 BFGS: 61 16:40:58 0.761047 0.3526 BFGS: 62 16:40:58 0.730574 0.3393 BFGS: 63 16:40:58 0.701353 0.3265 BFGS: 64 16:40:58 0.673336 0.3141 BFGS: 65 16:40:58 0.646477 0.3022 BFGS: 66 16:40:58 0.620734 0.2907 BFGS: 67 16:40:58 0.596063 0.2796 BFGS: 68 16:40:58 0.572422 0.2690 BFGS: 69 16:40:58 0.549770 0.2587 BFGS: 70 16:40:58 0.528068 0.2488 BFGS: 71 16:40:58 0.507278 0.2392 BFGS: 72 16:40:58 0.487362 0.2300 BFGS: 73 16:40:58 0.468284 0.2212 BFGS: 74 16:40:58 0.450009 0.2127 BFGS: 75 16:40:58 0.432504 0.2048 BFGS: 76 16:40:58 0.415736 0.1992 BFGS: 77 16:40:58 0.399672 0.1938 BFGS: 78 16:40:58 0.384283 0.1886 BFGS: 79 16:40:58 0.369538 0.1837 BFGS: 80 16:40:58 0.355410 0.1789 BFGS: 81 16:40:58 0.341871 0.1743 BFGS: 82 16:40:58 0.328895 0.1698 BFGS: 83 16:40:58 0.316455 0.1655 BFGS: 84 16:40:58 0.304528 0.1614 BFGS: 85 16:40:58 0.293091 0.1574 BFGS: 86 16:40:58 0.282120 0.1536 BFGS: 87 16:40:58 0.271594 0.1499 BFGS: 88 16:40:58 0.261492 0.1463 BFGS: 89 16:40:58 0.251794 0.1428 BFGS: 90 16:40:58 0.242482 0.1394 BFGS: 91 16:40:58 0.233537 0.1362 BFGS: 92 16:40:58 0.224942 0.1330 BFGS: 93 16:40:58 0.216679 0.1300 BFGS: 94 16:40:58 0.208734 0.1270 BFGS: 95 16:40:58 0.201091 0.1241 BFGS: 96 16:40:58 0.193736 0.1213 BFGS: 97 16:40:58 0.186655 0.1186 BFGS: 98 16:40:58 0.179834 0.1160 BFGS: 99 16:40:58 0.173262 0.1134 BFGS: 100 16:40:58 0.166927 0.1109 BFGS: 101 16:40:58 0.160817 0.1085 BFGS: 102 16:40:58 0.154922 0.1061 BFGS: 103 16:40:58 0.149231 0.1038 BFGS: 104 16:40:58 0.143736 0.1015 BFGS: 105 16:40:58 0.138426 0.0993 BFGS: 106 16:40:58 0.133294 0.0972 BFGS: 107 16:40:58 0.128331 0.0951 BFGS: 108 16:40:58 0.123530 0.0930 BFGS: 109 16:40:58 0.118883 0.0910 BFGS: 110 16:40:58 0.114383 0.0890 BFGS: 111 16:40:58 0.110024 0.0871 BFGS: 112 16:40:58 0.105800 0.0852 BFGS: 113 16:40:58 0.101705 0.0833 BFGS: 114 16:40:58 0.097733 0.0815 BFGS: 115 16:40:58 0.093880 0.0797 BFGS: 116 16:40:58 0.090140 0.0779 BFGS: 117 16:40:58 0.086509 0.0762 BFGS: 118 16:40:58 0.082983 0.0745 BFGS: 119 16:40:58 0.079557 0.0728 BFGS: 120 16:40:58 0.076228 0.0712 BFGS: 121 16:40:58 0.072992 0.0696 BFGS: 122 16:40:58 0.069845 0.0680 BFGS: 123 16:40:58 0.066786 0.0664 BFGS: 124 16:40:58 0.063809 0.0649 BFGS: 125 16:40:58 0.060913 0.0634 BFGS: 126 16:40:58 0.058096 0.0619 BFGS: 127 16:40:58 0.055353 0.0604 BFGS: 128 16:40:58 0.052684 0.0589 BFGS: 129 16:40:58 0.050086 0.0575 BFGS: 130 16:40:58 0.047556 0.0561 BFGS: 131 16:40:58 0.045093 0.0547 BFGS: 132 16:40:58 0.042695 0.0533 BFGS: 133 16:40:58 0.040361 0.0520 BFGS: 134 16:40:58 0.038087 0.0506 BFGS: 135 16:40:58 0.035874 0.0493 BFGS: 136 16:40:58 0.033719 0.0480 BFGS: 137 16:40:58 0.031622 0.0467 BFGS: 138 16:40:58 0.029580 0.0455 BFGS: 139 16:40:58 0.027592 0.0442 BFGS: 140 16:40:58 0.025658 0.0430 BFGS: 141 16:40:58 0.023776 0.0418 BFGS: 142 16:40:58 0.021945 0.0406 BFGS: 143 16:40:58 0.020164 0.0394 BFGS: 144 16:40:58 0.018432 0.0383 BFGS: 145 16:40:58 0.016749 0.0371 BFGS: 146 16:40:58 0.015113 0.0362 BFGS: 147 16:40:58 0.013523 0.0356 BFGS: 148 16:40:58 0.011979 0.0350 BFGS: 149 16:40:58 0.010480 0.0344 BFGS: 150 16:40:58 0.009025 0.0337 BFGS: 151 16:40:58 0.007614 0.0331 BFGS: 152 16:40:58 0.006245 0.0325 BFGS: 153 16:40:58 0.004919 0.0318 BFGS: 154 16:40:58 0.003634 0.0312 BFGS: 155 16:40:58 0.002390 0.0305 BFGS: 156 16:40:58 0.001186 0.0299 BFGS: 157 16:40:58 0.000022 0.0292 BFGS: 158 16:40:58 -0.001103 0.0285 BFGS: 159 16:40:58 -0.002190 0.0279 BFGS: 160 16:40:58 -0.003238 0.0272 BFGS: 161 16:40:58 -0.004250 0.0265 BFGS: 162 16:40:58 -0.005224 0.0258 BFGS: 163 16:40:58 -0.006162 0.0252 BFGS: 164 16:40:58 -0.007064 0.0245 BFGS: 165 16:40:58 -0.007931 0.0238 BFGS: 166 16:40:58 -0.008763 0.0232 BFGS: 167 16:40:58 -0.009561 0.0225 BFGS: 168 16:40:58 -0.010325 0.0218 BFGS: 169 16:40:58 -0.011056 0.0212 BFGS: 170 16:40:58 -0.011754 0.0205 BFGS: 171 16:40:58 -0.012420 0.0199 BFGS: 172 16:40:58 -0.013054 0.0193 BFGS: 173 16:40:58 -0.013657 0.0186 BFGS: 174 16:40:58 -0.014230 0.0180 BFGS: 175 16:40:58 -0.014772 0.0174 BFGS: 176 16:40:58 -0.015285 0.0168 BFGS: 177 16:40:59 -0.015769 0.0162 BFGS: 178 16:40:59 -0.016225 0.0156 BFGS: 179 16:40:59 -0.016653 0.0151 BFGS: 180 16:40:59 -0.017053 0.0145 BFGS: 181 16:40:59 -0.017427 0.0140 BFGS: 182 16:40:59 -0.017774 0.0134 BFGS: 183 16:40:59 -0.018096 0.0129 BFGS: 184 16:40:59 -0.018393 0.0124 BFGS: 185 16:40:59 -0.018666 0.0119 BFGS: 186 16:40:59 -0.018914 0.0114 BFGS: 187 16:40:59 -0.019140 0.0109 BFGS: 188 16:40:59 -0.019342 0.0105 BFGS: 189 16:40:59 -0.019523 0.0100 BFGS: 190 16:40:59 -0.019683 0.0096 BFGS: 191 16:40:59 -0.019821 0.0091 BFGS: 192 16:40:59 -0.019940 0.0087 BFGS: 193 16:40:59 -0.020039 0.0083 BFGS: 194 16:40:59 -0.020120 0.0079 BFGS: 195 16:40:59 -0.020183 0.0076 BFGS: 196 16:40:59 -0.020229 0.0072 BFGS: 197 16:40:59 -0.020260 0.0069 BFGS: 198 16:40:59 -0.020277 0.0065 BFGS: 199 16:40:59 -0.020285 0.0063 BFGS: 200 16:40:59 -0.020308 0.0061 BFGS: 201 16:40:59 -0.020363 0.0056 BFGS: 202 16:40:59 -0.020474 0.0051 BFGS: 203 16:40:59 -0.020715 0.0050 BFGS: 204 16:40:59 -0.021411 0.0049 BFGS: 205 16:40:59 -0.021993 0.0048 BFGS: 206 16:40:59 -0.022198 0.0048 BFGS: 207 16:40:59 -0.022333 0.0047 BFGS: 208 16:40:59 -0.022438 0.0047 BFGS: 209 16:40:59 -0.022526 0.0047 BFGS: 210 16:40:59 -0.022599 0.0047 BFGS: 211 16:40:59 -0.022661 0.0046 BFGS: 212 16:40:59 -0.022711 0.0046 BFGS: 213 16:40:59 -0.022748 0.0046 BFGS: 214 16:40:59 -0.022772 0.0046 BFGS: 215 16:40:59 -0.022782 0.0046 BFGS: 216 16:40:59 -0.022782 0.0046 BFGS: 217 16:40:59 -0.022783 0.0046 BFGS: 218 16:40:59 -0.022786 0.0046 BFGS: 219 16:40:59 -0.022794 0.0046 BFGS: 220 16:40:59 -0.022814 0.0046 BFGS: 221 16:40:59 -0.022862 0.0045 BFGS: 222 16:40:59 -0.022950 0.0044 BFGS: 223 16:40:59 -0.023079 0.0043 BFGS: 224 16:40:59 -0.023227 0.0042 BFGS: 225 16:40:59 -0.023391 0.0041 BFGS: 226 16:40:59 -0.023568 0.0040 BFGS: 227 16:40:59 -0.023755 0.0038 BFGS: 228 16:40:59 -0.023951 0.0037 BFGS: 229 16:40:59 -0.024154 0.0035 BFGS: 230 16:40:59 -0.024361 0.0033 BFGS: 231 16:40:59 -0.024573 0.0032 BFGS: 232 16:40:59 -0.024787 0.0031 BFGS: 233 16:40:59 -0.025002 0.0031 BFGS: 234 16:40:59 -0.025217 0.0030 BFGS: 235 16:40:59 -0.025431 0.0030 BFGS: 236 16:40:59 -0.025643 0.0029 BFGS: 237 16:40:59 -0.025852 0.0028 BFGS: 238 16:40:59 -0.026057 0.0028 BFGS: 239 16:40:59 -0.026256 0.0027 BFGS: 240 16:40:59 -0.026449 0.0026 BFGS: 241 16:40:59 -0.026635 0.0025 BFGS: 242 16:40:59 -0.026812 0.0024 BFGS: 243 16:40:59 -0.026981 0.0022 BFGS: 244 16:40:59 -0.027140 0.0021 BFGS: 245 16:40:59 -0.027287 0.0020 BFGS: 246 16:40:59 -0.027420 0.0019 BFGS: 247 16:40:59 -0.027538 0.0017 BFGS: 248 16:40:59 -0.027643 0.0016 BFGS: 249 16:40:59 -0.027737 0.0015 BFGS: 250 16:40:59 -0.027819 0.0014 BFGS: 251 16:40:59 -0.027892 0.0012 BFGS: 252 16:40:59 -0.027956 0.0011 BFGS: 253 16:40:59 -0.028011 0.0010 BFGS: 254 16:40:59 -0.028058 0.0009 BFGS: 255 16:40:59 -0.028098 0.0008 BFGS: 256 16:40:59 -0.028132 0.0008 BFGS: 257 16:40:59 -0.028158 0.0008 BFGS: 258 16:40:59 -0.028180 0.0007 BFGS: 259 16:40:59 -0.028195 0.0007 BFGS: 260 16:40:59 -0.028206 0.0007 BFGS: 261 16:40:59 -0.028213 0.0006 BFGS: 262 16:40:59 -0.028216 0.0006 BFGS: 263 16:40:59 -0.028216 0.0006 BFGS: 264 16:40:59 -0.028216 0.0006 BFGS: 265 16:40:59 -0.028216 0.0006 BFGS: 266 16:40:59 -0.028216 0.0006 BFGS: 267 16:40:59 -0.028216 0.0005 BFGS: 268 16:40:59 -0.028217 0.0005 BFGS: 269 16:40:59 -0.028219 0.0005 BFGS: 270 16:40:59 -0.028223 0.0004 BFGS: 271 16:40:59 -0.028234 0.0005 BFGS: 272 16:40:59 -0.028255 0.0006 BFGS: 273 16:40:59 -0.028282 0.0007 BFGS: 274 16:40:59 -0.028315 0.0008 BFGS: 275 16:40:59 -0.028353 0.0009 BFGS: 276 16:40:59 -0.028396 0.0010 BFGS: 277 16:40:59 -0.028441 0.0011 BFGS: 278 16:40:59 -0.028489 0.0011 BFGS: 279 16:40:59 -0.028538 0.0012 BFGS: 280 16:40:59 -0.028589 0.0012 BFGS: 281 16:40:59 -0.028639 0.0013 BFGS: 282 16:40:59 -0.028690 0.0014 BFGS: 283 16:40:59 -0.028742 0.0014 BFGS: 284 16:40:59 -0.028793 0.0015 BFGS: 285 16:40:59 -0.028844 0.0015 BFGS: 286 16:40:59 -0.028895 0.0016 BFGS: 287 16:40:59 -0.028946 0.0016 BFGS: 288 16:40:59 -0.028997 0.0017 BFGS: 289 16:40:59 -0.029048 0.0018 BFGS: 290 16:40:59 -0.029099 0.0018 BFGS: 291 16:40:59 -0.029149 0.0019 BFGS: 292 16:40:59 -0.029200 0.0019 BFGS: 293 16:40:59 -0.029250 0.0020 BFGS: 294 16:40:59 -0.029300 0.0021 BFGS: 295 16:40:59 -0.029350 0.0021 BFGS: 296 16:40:59 -0.029399 0.0022 BFGS: 297 16:40:59 -0.029448 0.0023 BFGS: 298 16:40:59 -0.029496 0.0024 BFGS: 299 16:40:59 -0.029545 0.0024 BFGS: 300 16:40:59 -0.029594 0.0025 BFGS: 301 16:40:59 -0.029644 0.0026 BFGS: 302 16:40:59 -0.029694 0.0027 BFGS: 303 16:40:59 -0.029745 0.0028 BFGS: 304 16:40:59 -0.029796 0.0029 BFGS: 305 16:40:59 -0.029851 0.0030 BFGS: 306 16:40:59 -0.029907 0.0033 BFGS: 307 16:40:59 -0.029962 0.0034 BFGS: 308 16:40:59 -0.030019 0.0035 BFGS: 309 16:40:59 -0.030077 0.0036 BFGS: 310 16:40:59 -0.030138 0.0037 BFGS: 311 16:40:59 -0.030200 0.0038 BFGS: 312 16:40:59 -0.030265 0.0039 BFGS: 313 16:40:59 -0.030331 0.0040 BFGS: 314 16:40:59 -0.030400 0.0041 BFGS: 315 16:40:59 -0.030472 0.0043 BFGS: 316 16:40:59 -0.030545 0.0044 BFGS: 317 16:40:59 -0.030621 0.0045 BFGS: 318 16:40:59 -0.030700 0.0046 BFGS: 319 16:40:59 -0.030780 0.0047 BFGS: 320 16:40:59 -0.030863 0.0048 BFGS: 321 16:40:59 -0.030947 0.0050 BFGS: 322 16:40:59 -0.031033 0.0051 BFGS: 323 16:40:59 -0.031120 0.0052 BFGS: 324 16:40:59 -0.031207 0.0053 BFGS: 325 16:40:59 -0.031294 0.0054 BFGS: 326 16:40:59 -0.031380 0.0055 BFGS: 327 16:40:59 -0.031465 0.0056 BFGS: 328 16:40:59 -0.031548 0.0057 BFGS: 329 16:40:59 -0.031627 0.0058 BFGS: 330 16:40:59 -0.031703 0.0059 BFGS: 331 16:40:59 -0.031773 0.0059 BFGS: 332 16:40:59 -0.031838 0.0060 BFGS: 333 16:40:59 -0.031895 0.0060 BFGS: 334 16:40:59 -0.031943 0.0060 BFGS: 335 16:40:59 -0.031982 0.0060 BFGS: 336 16:40:59 -0.032010 0.0060 BFGS: 337 16:40:59 -0.032030 0.0059 BFGS: 338 16:40:59 -0.032048 0.0059 BFGS: 339 16:40:59 -0.032104 0.0057 BFGS: 340 16:40:59 -0.032222 0.0052 BFGS: 341 16:40:59 -0.032438 0.0046 BFGS: 342 16:40:59 -0.032712 0.0042 BFGS: 343 16:40:59 -0.033200 0.0035 BFGS: 344 16:40:59 -0.033575 0.0032 BFGS: 345 16:40:59 -0.033840 0.0027 BFGS: 346 16:40:59 -0.034055 0.0024 BFGS: 347 16:40:59 -0.034238 0.0019 BFGS: 348 16:41:00 -0.034374 0.0015 BFGS: 349 16:41:00 -0.034475 0.0011 BFGS: 350 16:41:00 -0.034541 0.0009 BFGS: 351 16:41:00 -0.034574 0.0007 BFGS: 352 16:41:00 -0.034577 0.0007 BFGS: 353 16:41:00 -0.034578 0.0007 BFGS: 354 16:41:00 -0.034578 0.0007 BFGS: 355 16:41:00 -0.034578 0.0006 BFGS: 356 16:41:00 -0.034578 0.0006 BFGS: 357 16:41:00 -0.034578 0.0006 BFGS: 358 16:41:00 -0.034578 0.0007 BFGS: 359 16:41:00 -0.034579 0.0007 BFGS: 360 16:41:00 -0.034581 0.0007 BFGS: 361 16:41:00 -0.034585 0.0008 BFGS: 362 16:41:00 -0.034597 0.0009 BFGS: 363 16:41:00 -0.034620 0.0011 BFGS: 364 16:41:00 -0.034651 0.0013 BFGS: 365 16:41:00 -0.034689 0.0014 BFGS: 366 16:41:00 -0.034732 0.0015 BFGS: 367 16:41:00 -0.034778 0.0016 BFGS: 368 16:41:00 -0.034826 0.0018 BFGS: 369 16:41:00 -0.034875 0.0019 BFGS: 370 16:41:00 -0.034925 0.0020 BFGS: 371 16:41:00 -0.034976 0.0021 BFGS: 372 16:41:00 -0.035027 0.0022 BFGS: 373 16:41:00 -0.035079 0.0023 BFGS: 374 16:41:00 -0.035130 0.0024 BFGS: 375 16:41:00 -0.035182 0.0025 BFGS: 376 16:41:00 -0.035233 0.0026 BFGS: 377 16:41:00 -0.035284 0.0027 BFGS: 378 16:41:00 -0.035335 0.0028 BFGS: 379 16:41:00 -0.035385 0.0029 BFGS: 380 16:41:00 -0.035435 0.0030 BFGS: 381 16:41:00 -0.035484 0.0030 BFGS: 382 16:41:00 -0.035533 0.0031 BFGS: 383 16:41:00 -0.035582 0.0032 BFGS: 384 16:41:00 -0.035630 0.0032 BFGS: 385 16:41:00 -0.035678 0.0032 BFGS: 386 16:41:00 -0.035726 0.0033 BFGS: 387 16:41:00 -0.035775 0.0033 BFGS: 388 16:41:00 -0.035825 0.0033 BFGS: 389 16:41:00 -0.035875 0.0033 BFGS: 390 16:41:00 -0.035926 0.0033 BFGS: 391 16:41:00 -0.035979 0.0033 BFGS: 392 16:41:00 -0.036033 0.0032 BFGS: 393 16:41:00 -0.036089 0.0032 BFGS: 394 16:41:00 -0.036148 0.0031 BFGS: 395 16:41:00 -0.036210 0.0030 BFGS: 396 16:41:00 -0.036275 0.0030 BFGS: 397 16:41:00 -0.036343 0.0028 BFGS: 398 16:41:00 -0.036414 0.0027 BFGS: 399 16:41:00 -0.036489 0.0026 BFGS: 400 16:41:00 -0.036566 0.0025 BFGS: 401 16:41:00 -0.036647 0.0023 BFGS: 402 16:41:00 -0.036729 0.0021 BFGS: 403 16:41:00 -0.036813 0.0020 BFGS: 404 16:41:00 -0.036898 0.0018 BFGS: 405 16:41:00 -0.036983 0.0016 BFGS: 406 16:41:00 -0.037066 0.0015 BFGS: 407 16:41:00 -0.037147 0.0013 BFGS: 408 16:41:00 -0.037223 0.0012 BFGS: 409 16:41:00 -0.037293 0.0010 BFGS: 410 16:41:00 -0.037354 0.0008 BFGS: 411 16:41:00 -0.037402 0.0005 BFGS: 412 16:41:00 -0.037427 0.0003 BFGS: 413 16:41:00 -0.037439 0.0002 BFGS: 414 16:41:00 -0.037445 0.0001 BFGS: 415 16:41:00 -0.037448 0.0001 BFGS: 416 16:41:00 -0.037450 0.0001 BFGS: 417 16:41:00 -0.037450 0.0000 BFGS: 418 16:41:00 -0.037450 0.0000 BFGS: 419 16:41:00 -0.037450 0.0000 BFGS: 420 16:41:00 -0.037450 0.0000 BFGS: 421 16:41:00 -0.037450 0.0000 BFGS: 422 16:41:00 -0.037450 0.0000 BFGS: 423 16:41:00 -0.037450 0.0000 Minimization converged after 423 steps. Maximum force component: 2.6296821691266316e-09 eV/Angstrom Maximum stress component: 3.23762167962015e-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] [5.31290297e-35 7.49999946e-01 3.75000001e-01] [9.78768082e-35 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([[8.14290326635206, 9.833680602732239e-37, 0.0], [7.143199100057271e-36, 8.142903048338114, 0.0], [0.0, 0.0, 16.285806106672194]]) forces = [[ 2.30683617e-45 2.62968217e-09 2.14996467e-10] [-2.30683617e-45 -2.62968217e-09 2.14996467e-10] [ 2.30683617e-45 2.62968217e-09 -2.14996467e-10] [-2.30683617e-45 -2.62968217e-09 -2.14996467e-10] [ 2.30683617e-45 2.62968217e-09 2.14996467e-10] [-2.30683617e-45 -2.62968217e-09 2.14996467e-10] [ 2.30683617e-45 2.62968217e-09 -2.14996467e-10] [-2.30683617e-45 -2.62968217e-09 -2.14996467e-10]] stress = [ 3.23762168e-11 2.40694965e-11 2.42599144e-11 0.00000000e+00 0.00000000e+00 -7.28690565e-48] energy per atom = -0.004680855964981696 =============================================== 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.