element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 19:15:30 -82.212383 11.144496 BFGS: 1 19:15:30 -81.806610 15.859910 BFGS: 2 19:15:30 -80.744828 16.352809 BFGS: 3 19:15:30 -79.653805 16.494189 BFGS: 4 19:15:30 -78.635709 16.876825 BFGS: 5 19:15:30 -77.610678 17.521412 BFGS: 6 19:15:30 -76.860384 18.361293 BFGS: 7 19:15:30 -76.382819 19.173678 BFGS: 8 19:15:30 -75.963718 19.824718 BFGS: 9 19:15:30 -75.571978 20.305750 BFGS: 10 19:15:31 -75.230315 20.670088 BFGS: 11 19:15:31 -74.962112 20.924434 BFGS: 12 19:15:31 -74.779175 21.062304 BFGS: 13 19:15:31 -74.686865 21.077862 BFGS: 14 19:15:31 -74.688192 20.966193 BFGS: 15 19:15:31 -74.979491 20.628107 BFGS: 16 19:15:31 -75.344197 20.136372 BFGS: 17 19:15:31 -75.884466 19.429923 BFGS: 18 19:15:31 -76.490120 18.573872 BFGS: 19 19:15:31 -77.155939 17.572775 BFGS: 20 19:15:31 -77.870134 16.435556 BFGS: 21 19:15:31 -78.609050 15.388497 BFGS: 22 19:15:31 -79.344991 14.486537 BFGS: 23 19:15:31 -79.974707 13.591260 BFGS: 24 19:15:32 -80.482075 12.756012 BFGS: 25 19:15:32 -80.886112 11.980992 BFGS: 26 19:15:32 -81.202427 11.263403 BFGS: 27 19:15:32 -81.443447 10.599282 BFGS: 28 19:15:32 -81.620420 9.984375 BFGS: 29 19:15:32 -81.741984 9.414529 BFGS: 30 19:15:32 -81.815707 8.885853 BFGS: 31 19:15:32 -81.848043 8.394781 BFGS: 32 19:15:32 -81.844524 7.938076 BFGS: 33 19:15:32 -81.809476 7.512816 BFGS: 34 19:15:32 -81.747929 7.116392 BFGS: 35 19:15:32 -81.662721 6.746421 BFGS: 36 19:15:33 -81.557575 6.400784 BFGS: 37 19:15:33 -81.434630 6.077501 BFGS: 38 19:15:33 -81.296888 5.774883 BFGS: 39 19:15:33 -81.146149 5.491307 BFGS: 40 19:15:33 -80.984270 5.225338 BFGS: 41 19:15:33 -80.812301 4.975617 BFGS: 42 19:15:33 -80.632863 4.741058 BFGS: 43 19:15:33 -80.446469 4.520491 BFGS: 44 19:15:33 -80.254550 4.312941 BFGS: 45 19:15:33 -80.057650 4.117453 BFGS: 46 19:15:33 -79.857208 3.933181 BFGS: 47 19:15:33 -79.653694 3.759338 BFGS: 48 19:15:33 -79.447765 3.595199 BFGS: 49 19:15:33 -79.240014 3.440089 BFGS: 50 19:15:33 -79.030934 3.293389 BFGS: 51 19:15:34 -78.820659 3.154516 BFGS: 52 19:15:34 -78.610177 3.022948 BFGS: 53 19:15:34 -78.399511 2.898179 BFGS: 54 19:15:34 -78.188929 2.779753 BFGS: 55 19:15:34 -77.978666 2.667239 BFGS: 56 19:15:34 -77.768921 2.560237 BFGS: 57 19:15:34 -77.559861 2.458375 BFGS: 58 19:15:34 -77.351615 2.361308 BFGS: 59 19:15:34 -77.143995 2.268692 BFGS: 60 19:15:34 -76.937681 2.180288 BFGS: 61 19:15:34 -76.732441 2.095780 BFGS: 62 19:15:34 -76.528339 2.014906 BFGS: 63 19:15:34 -76.325392 1.937430 BFGS: 64 19:15:34 -76.123641 1.863122 BFGS: 65 19:15:34 -75.923097 1.791777 BFGS: 66 19:15:35 -75.723786 1.723206 BFGS: 67 19:15:35 -75.525674 1.657215 BFGS: 68 19:15:35 -75.328778 1.593641 BFGS: 69 19:15:35 -75.133087 1.532331 BFGS: 70 19:15:35 -74.938595 1.473137 BFGS: 71 19:15:35 -74.745295 1.415928 BFGS: 72 19:15:35 -74.553175 1.360578 BFGS: 73 19:15:35 -74.362258 1.237702 BFGS: 74 19:15:35 -74.173174 1.187232 BFGS: 75 19:15:35 -73.985370 1.138252 BFGS: 76 19:15:35 -73.798844 1.090673 BFGS: 77 19:15:35 -73.613604 1.044413 BFGS: 78 19:15:35 -73.429661 0.999396 BFGS: 79 19:15:35 -73.247033 0.955550 BFGS: 80 19:15:35 -73.065448 0.912787 BFGS: 81 19:15:36 -72.885520 0.917349 BFGS: 82 19:15:36 -72.706996 0.935203 BFGS: 83 19:15:36 -72.529919 0.952210 BFGS: 84 19:15:36 -72.354336 0.968374 BFGS: 85 19:15:36 -72.180309 0.983697 BFGS: 86 19:15:36 -72.007905 0.998182 BFGS: 87 19:15:36 -71.837197 1.011832 BFGS: 88 19:15:36 -71.667690 1.024666 BFGS: 89 19:15:36 -71.500643 1.036642 BFGS: 90 19:15:36 -71.335575 1.047786 BFGS: 91 19:15:36 -71.172599 1.058097 BFGS: 92 19:15:37 -71.011833 1.067568 BFGS: 93 19:15:37 -70.853412 1.076195 BFGS: 94 19:15:37 -70.697478 1.083964 BFGS: 95 19:15:37 -70.544186 1.090861 BFGS: 96 19:15:37 -70.393701 1.096861 BFGS: 97 19:15:37 -70.246226 1.101935 BFGS: 98 19:15:37 -70.101993 1.106034 BFGS: 99 19:15:37 -69.961305 1.109095 BFGS: 100 19:15:37 -69.824581 1.111027 BFGS: 101 19:15:37 -69.692411 1.111698 BFGS: 102 19:15:37 -69.565640 1.110935 BFGS: 103 19:15:37 -69.445423 1.108512 BFGS: 104 19:15:37 -69.333258 1.104157 BFGS: 105 19:15:38 -69.230943 1.097571 BFGS: 106 19:15:38 -69.140519 1.088435 BFGS: 107 19:15:38 -69.064221 1.076421 BFGS: 108 19:15:38 -69.004459 1.061190 BFGS: 109 19:15:38 -68.963806 1.042390 BFGS: 110 19:15:38 -68.944913 0.969027 BFGS: 111 19:15:38 -68.914016 0.966012 BFGS: 112 19:15:38 -68.903320 0.973562 BFGS: 113 19:15:38 -68.916190 0.981999 BFGS: 114 19:15:38 -68.955033 0.991421 BFGS: 115 19:15:38 -69.022443 1.001775 BFGS: 116 19:15:39 -69.120313 1.012866 BFGS: 117 19:15:39 -69.248996 1.024314 BFGS: 118 19:15:39 -69.406253 1.035465 BFGS: 119 19:15:39 -69.586435 1.045751 BFGS: 120 19:15:39 -69.781530 1.054479 BFGS: 121 19:15:39 -69.983230 1.061286 BFGS: 122 19:15:39 -70.185145 1.066107 BFGS: 123 19:15:39 -70.383477 1.069074 BFGS: 124 19:15:39 -70.576496 1.070372 BFGS: 125 19:15:39 -70.763717 1.070129 BFGS: 126 19:15:39 -70.945240 1.068295 BFGS: 127 19:15:39 -71.121251 1.064287 BFGS: 128 19:15:40 -71.240530 1.057238 BFGS: 129 19:15:40 -71.206772 1.050067 BFGS: 130 19:15:40 -71.069846 1.043861 BFGS: 131 19:15:40 -70.945829 1.040473 BFGS: 132 19:15:40 -70.837116 1.037726 BFGS: 133 19:15:40 -70.743854 1.034766 BFGS: 134 19:15:40 -70.665300 1.031096 BFGS: 135 19:15:40 -70.600593 1.026347 BFGS: 136 19:15:40 -70.549241 1.020199 BFGS: 137 19:15:40 -70.511374 1.012349 BFGS: 138 19:15:40 -70.487850 1.002509 BFGS: 139 19:15:40 -70.480287 0.990416 BFGS: 140 19:15:41 -70.491031 0.975853 BFGS: 141 19:15:41 -70.522936 0.958719 BFGS: 142 19:15:41 -70.578605 0.939178 BFGS: 143 19:15:41 -70.658688 0.917858 BFGS: 144 19:15:41 -70.759945 0.895870 BFGS: 145 19:15:41 -70.875630 0.874391 BFGS: 146 19:15:41 -70.998786 0.854116 BFGS: 147 19:15:41 -71.124956 0.835091 BFGS: 148 19:15:41 -71.251702 0.817243 BFGS: 149 19:15:41 -71.378439 0.800244 BFGS: 150 19:15:41 -71.505288 0.783622 BFGS: 151 19:15:42 -71.631632 0.826996 BFGS: 152 19:15:42 -71.716903 0.820645 BFGS: 153 19:15:42 -71.800878 0.815343 BFGS: 154 19:15:42 -71.884842 0.811196 BFGS: 155 19:15:42 -71.968398 0.808410 BFGS: 156 19:15:42 -72.050812 0.807180 BFGS: 157 19:15:42 -72.131580 0.807514 BFGS: 158 19:15:42 -72.215862 0.809062 BFGS: 159 19:15:42 -72.310178 0.811425 BFGS: 160 19:15:42 -72.419775 0.814155 BFGS: 161 19:15:43 -72.551833 0.816732 BFGS: 162 19:15:43 -72.713133 0.818531 BFGS: 163 19:15:43 -72.890922 0.818762 BFGS: 164 19:15:43 -73.078954 0.817069 BFGS: 165 19:15:43 -73.275952 0.813351 BFGS: 166 19:15:43 -73.480656 0.807673 BFGS: 167 19:15:43 -73.691920 0.800248 BFGS: 168 19:15:43 -73.908787 0.791424 BFGS: 169 19:15:43 -74.130359 0.781850 BFGS: 170 19:15:43 -74.356920 0.770943 BFGS: 171 19:15:43 -74.589284 0.758481 BFGS: 172 19:15:44 -74.827316 0.744288 BFGS: 173 19:15:44 -75.071172 0.728210 BFGS: 174 19:15:44 -75.321064 0.710115 BFGS: 175 19:15:44 -75.577303 0.689883 BFGS: 176 19:15:44 -75.840315 0.662283 BFGS: 177 19:15:44 -76.110510 0.637573 BFGS: 178 19:15:44 -76.388996 0.610179 BFGS: 179 19:15:44 -76.676492 0.579811 BFGS: 180 19:15:44 -76.973834 0.546073 BFGS: 181 19:15:44 -77.281763 0.508473 BFGS: 182 19:15:44 -77.602290 0.518805 BFGS: 183 19:15:45 -77.937321 0.550607 BFGS: 184 19:15:45 -78.290793 0.585254 BFGS: 185 19:15:45 -78.671383 0.623507 BFGS: 186 19:15:45 -79.066250 0.662969 BFGS: 187 19:15:45 -79.416633 0.694821 BFGS: 188 19:15:45 -79.699542 0.728728 BFGS: 189 19:15:45 -79.882419 0.731314 BFGS: 190 19:15:45 -79.993788 0.722206 BFGS: 191 19:15:45 -80.039907 0.702698 BFGS: 192 19:15:45 -80.027815 0.674528 BFGS: 193 19:15:45 -79.964201 0.639534 BFGS: 194 19:15:45 -79.857470 0.600430 BFGS: 195 19:15:46 -79.723262 0.561429 BFGS: 196 19:15:46 -79.568491 0.523427 BFGS: 197 19:15:46 -79.398036 0.495353 BFGS: 198 19:15:46 -79.215454 0.467501 BFGS: 199 19:15:46 -79.023397 0.439891 BFGS: 200 19:15:46 -78.823907 0.412539 BFGS: 201 19:15:46 -78.618538 0.339947 BFGS: 202 19:15:46 -78.457142 0.309322 BFGS: 203 19:15:46 -78.278731 0.278808 BFGS: 204 19:15:46 -78.089876 0.248723 BFGS: 205 19:15:46 -77.894417 0.219206 BFGS: 206 19:15:46 -77.694797 0.190333 BFGS: 207 19:15:47 -77.492710 0.162155 BFGS: 208 19:15:47 -77.289468 0.138393 BFGS: 209 19:15:47 -77.086301 0.120530 BFGS: 210 19:15:47 -76.884719 0.109784 BFGS: 211 19:15:47 -76.687427 0.107234 BFGS: 212 19:15:47 -76.583059 0.109582 BFGS: 213 19:15:47 -76.495214 0.115950 BFGS: 214 19:15:47 -76.439237 0.147193 BFGS: 215 19:15:47 -76.360916 0.203791 BFGS: 216 19:15:47 -76.364440 0.165090 BFGS: 217 19:15:47 -76.366289 0.152118 BFGS: 218 19:15:47 -76.367164 0.151977 BFGS: 219 19:15:47 -76.370040 0.154649 BFGS: 220 19:15:48 -76.370622 0.155575 BFGS: 221 19:15:48 -76.371830 0.156283 BFGS: 222 19:15:48 -76.372346 0.155666 BFGS: 223 19:15:48 -76.372862 0.154756 BFGS: 224 19:15:48 -76.373002 0.154459 BFGS: 225 19:15:48 -76.373336 0.153714 BFGS: 226 19:15:48 -76.373622 0.153026 BFGS: 227 19:15:48 -76.374127 0.151796 BFGS: 228 19:15:48 -76.374861 0.149900 BFGS: 229 19:15:48 -76.375990 0.146683 BFGS: 230 19:15:48 -76.377449 0.141493 BFGS: 231 19:15:48 -76.378889 0.136643 BFGS: 232 19:15:49 -76.378599 0.118785 BFGS: 233 19:15:49 -76.388777 0.086167 BFGS: 234 19:15:49 -76.384697 0.096497 BFGS: 235 19:15:49 -76.360382 0.136132 BFGS: 236 19:15:49 -76.334096 0.148004 BFGS: 237 19:15:49 -76.263812 0.135841 BFGS: 238 19:15:49 -76.168816 0.114785 BFGS: 239 19:15:49 -76.104566 0.061576 BFGS: 240 19:15:49 -76.059144 0.014258 BFGS: 241 19:15:49 -76.051067 0.014000 BFGS: 242 19:15:49 -76.050769 0.018069 BFGS: 243 19:15:49 -76.050354 0.018000 BFGS: 244 19:15:50 -76.049750 0.017790 BFGS: 245 19:15:50 -76.049295 0.017672 BFGS: 246 19:15:50 -76.048911 0.017597 BFGS: 247 19:15:50 -76.048801 0.017579 BFGS: 248 19:15:50 -76.048421 0.017521 BFGS: 249 19:15:50 -76.048026 0.017460 BFGS: 250 19:15:50 -76.047015 0.017305 BFGS: 251 19:15:50 -76.045010 0.016994 BFGS: 252 19:15:50 -76.040366 0.016262 BFGS: 253 19:15:50 -76.030168 0.014637 BFGS: 254 19:15:50 -76.009089 0.014702 BFGS: 255 19:15:50 -75.974747 0.016111 BFGS: 256 19:15:51 -75.941709 0.011225 BFGS: 257 19:15:51 -75.931897 0.003878 BFGS: 258 19:15:51 -75.935620 0.001220 BFGS: 259 19:15:51 -75.937546 0.001063 BFGS: 260 19:15:51 -75.937776 0.001048 BFGS: 261 19:15:51 -75.937868 0.001042 BFGS: 262 19:15:51 -75.938000 0.001034 BFGS: 263 19:15:51 -75.938044 0.001031 BFGS: 264 19:15:51 -75.938211 0.001021 BFGS: 265 19:15:51 -75.938427 0.001008 BFGS: 266 19:15:51 -75.938809 0.000984 BFGS: 267 19:15:51 -75.939412 0.000948 BFGS: 268 19:15:52 -75.940404 0.001041 BFGS: 269 19:15:52 -75.942040 0.001198 BFGS: 270 19:15:52 -75.944820 0.001469 BFGS: 271 19:15:52 -75.949922 0.001974 BFGS: 272 19:15:52 -75.961276 0.003115 BFGS: 273 19:15:52 -76.001937 0.007245 BFGS: 274 19:15:52 -76.113772 0.018601 BFGS: 275 19:15:52 -76.224737 0.029699 BFGS: 276 19:15:52 -76.319333 0.038849 BFGS: 277 19:15:52 -76.410955 0.047265 BFGS: 278 19:15:52 -76.491907 0.055451 BFGS: 279 19:15:52 -76.560204 0.063907 BFGS: 280 19:15:52 -76.612145 0.071480 BFGS: 281 19:15:53 -76.643256 0.077636 BFGS: 282 19:15:53 -76.648005 0.081525 BFGS: 283 19:15:53 -76.619582 0.081848 BFGS: 284 19:15:53 -76.550899 0.076780 BFGS: 285 19:15:53 -76.434952 0.064334 BFGS: 286 19:15:53 -76.261154 0.041972 BFGS: 287 19:15:53 -76.143529 0.022186 BFGS: 288 19:15:53 -76.064239 0.013625 BFGS: 289 19:15:53 -76.066588 0.011834 BFGS: 290 19:15:53 -76.134855 0.009617 BFGS: 291 19:15:53 -76.161491 0.001419 BFGS: 292 19:15:53 -76.170577 0.000986 BFGS: 293 19:15:54 -76.164703 0.000114 BFGS: 294 19:15:54 -76.164946 0.000047 BFGS: 295 19:15:54 -76.165034 0.000006 BFGS: 296 19:15:54 -76.165014 0.000002 BFGS: 297 19:15:54 -76.165008 0.000000 BFGS: 298 19:15:54 -76.165008 0.000000 BFGS: 299 19:15:54 -76.165008 0.000000 BFGS: 300 19:15:54 -76.165008 0.000000 BFGS: 301 19:15:54 -76.165008 0.000000 BFGS: 302 19:15:54 -76.165008 0.000000 BFGS: 303 19:15:54 -76.165008 0.000000 BFGS: 304 19:15:54 -76.165008 0.000000 BFGS: 305 19:15:54 -76.165008 0.000000 BFGS: 306 19:15:55 -76.165008 0.000000 BFGS: 307 19:15:55 -76.165008 0.000000 BFGS: 308 19:15:55 -76.165008 0.000000 BFGS: 309 19:15:55 -76.165007 0.000000 BFGS: 310 19:15:55 -76.165008 0.000000 BFGS: 311 19:15:55 -76.165008 0.000000 BFGS: 312 19:15:55 -76.165008 0.000000 BFGS: 313 19:15:55 -76.165006 0.000000 BFGS: 314 19:15:55 -76.165008 0.000000 BFGS: 315 19:15:55 -76.165008 0.000000 BFGS: 316 19:15:55 -76.165008 0.000000 BFGS: 317 19:15:55 -76.165008 0.000000 BFGS: 318 19:15:56 -76.165008 0.000000 BFGS: 319 19:15:56 -76.165008 0.000000 BFGS: 320 19:15:56 -76.165008 0.000000 BFGS: 321 19:15:56 -76.165008 0.000000 BFGS: 322 19:15:56 -76.165008 0.000000 BFGS: 323 19:15:56 -76.165008 0.000000 BFGS: 324 19:15:56 -76.165008 0.000000 BFGS: 325 19:15:56 -76.165008 0.000000 BFGS: 326 19:15:56 -76.165008 0.000000 BFGS: 327 19:15:56 -76.165008 0.000000 BFGS: 328 19:15:56 -76.165008 0.000000 BFGS: 329 19:15:56 -76.165008 0.000000 BFGS: 330 19:15:56 -76.165008 0.000000 BFGS: 331 19:15:57 -76.165008 0.000000 BFGS: 332 19:15:57 -76.165008 0.000000 BFGS: 333 19:15:57 -76.165008 0.000000 BFGS: 334 19:15:57 -76.165008 0.000000 BFGS: 335 19:15:57 -76.165008 0.000000 BFGS: 336 19:15:57 -76.165008 0.000000 BFGS: 337 19:15:57 -76.165008 0.000000 BFGS: 338 19:15:57 -76.165008 0.000000 BFGS: 339 19:15:57 -76.165008 0.000000 BFGS: 340 19:15:57 -76.165008 0.000000 BFGS: 341 19:15:57 -76.165008 0.000000 BFGS: 342 19:15:57 -76.165008 0.000000 BFGS: 343 19:15:58 -76.165008 0.000000 BFGS: 344 19:15:58 -76.165008 0.000000 BFGS: 345 19:15:58 -76.165008 0.000000 BFGS: 346 19:15:58 -76.165008 0.000000 BFGS: 347 19:15:58 -76.165008 0.000000 BFGS: 348 19:15:58 -76.165008 0.000000 BFGS: 349 19:15:58 -76.165008 0.000000 BFGS: 350 19:15:58 -76.165008 0.000000 BFGS: 351 19:15:58 -76.165008 0.000000 BFGS: 352 19:15:58 -76.165008 0.000000 BFGS: 353 19:15:58 -76.165008 0.000000 BFGS: 354 19:15:58 -76.165008 0.000000 BFGS: 355 19:15:59 -76.165008 0.000000 BFGS: 356 19:15:59 -76.165008 0.000000 BFGS: 357 19:15:59 -76.165008 0.000000 BFGS: 358 19:15:59 -76.165008 0.000000 BFGS: 359 19:15:59 -76.165008 0.000000 BFGS: 360 19:15:59 -76.165008 0.000000 BFGS: 361 19:15:59 -76.165008 0.000000 BFGS: 362 19:15:59 -76.165008 0.000000 BFGS: 363 19:15:59 -76.165008 0.000000 BFGS: 364 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0.000000 BFGS: 9802 19:33:03 -76.165008 0.000000 BFGS: 9803 19:33:04 -76.165008 0.000000 BFGS: 9804 19:33:04 -76.165008 0.000000 BFGS: 9805 19:33:04 -76.165008 0.000000 BFGS: 9806 19:33:04 -76.165008 0.000000 BFGS: 9807 19:33:04 -76.165008 0.000000 BFGS: 9808 19:33:04 -76.165008 0.000000 BFGS: 9809 19:33:04 -76.165008 0.000000 BFGS: 9810 19:33:04 -76.165008 0.000000 BFGS: 9811 19:33:04 -76.165008 0.000000 BFGS: 9812 19:33:04 -76.165008 0.000000 BFGS: 9813 19:33:04 -76.165008 0.000000 BFGS: 9814 19:33:04 -76.165008 0.000000 BFGS: 9815 19:33:05 -76.165008 0.000000 BFGS: 9816 19:33:05 -76.165008 0.000000 BFGS: 9817 19:33:05 -76.165008 0.000000 BFGS: 9818 19:33:05 -76.165008 0.000000 BFGS: 9819 19:33:05 -76.165008 0.000000 BFGS: 9820 19:33:05 -76.165008 0.000000 BFGS: 9821 19:33:05 -76.165008 0.000000 BFGS: 9822 19:33:05 -76.165008 0.000000 BFGS: 9823 19:33:05 -76.165008 0.000000 BFGS: 9824 19:33:05 -76.165008 0.000000 BFGS: 9825 19:33:05 -76.165008 0.000000 BFGS: 9826 19:33:06 -76.165008 0.000000 BFGS: 9827 19:33:06 -76.165008 0.000000 BFGS: 9828 19:33:06 -76.165008 0.000000 BFGS: 9829 19:33:06 -76.165008 0.000000 BFGS: 9830 19:33:06 -76.165008 0.000000 BFGS: 9831 19:33:06 -76.165008 0.000000 BFGS: 9832 19:33:06 -76.165008 0.000000 BFGS: 9833 19:33:06 -76.165008 0.000000 BFGS: 9834 19:33:06 -76.165008 0.000000 BFGS: 9835 19:33:06 -76.165008 0.000000 BFGS: 9836 19:33:07 -76.165008 0.000000 BFGS: 9837 19:33:07 -76.165008 0.000000 BFGS: 9838 19:33:07 -76.165008 0.000000 BFGS: 9839 19:33:07 -76.165008 0.000000 BFGS: 9840 19:33:07 -76.165008 0.000000 BFGS: 9841 19:33:07 -76.165008 0.000000 BFGS: 9842 19:33:07 -76.165008 0.000000 BFGS: 9843 19:33:07 -76.165008 0.000000 BFGS: 9844 19:33:07 -76.165008 0.000000 BFGS: 9845 19:33:07 -76.165008 0.000000 BFGS: 9846 19:33:08 -76.165008 0.000000 BFGS: 9847 19:33:08 -76.165008 0.000000 BFGS: 9848 19:33:08 -76.165008 0.000000 BFGS: 9849 19:33:08 -76.165008 0.000000 BFGS: 9850 19:33:08 -76.165008 0.000000 BFGS: 9851 19:33:08 -76.165008 0.000000 BFGS: 9852 19:33:08 -76.165008 0.000000 BFGS: 9853 19:33:08 -76.165008 0.000000 BFGS: 9854 19:33:08 -76.165008 0.000000 BFGS: 9855 19:33:08 -76.165008 0.000000 BFGS: 9856 19:33:08 -76.165008 0.000000 BFGS: 9857 19:33:08 -76.165008 0.000000 BFGS: 9858 19:33:09 -76.165008 0.000000 BFGS: 9859 19:33:09 -76.165008 0.000000 BFGS: 9860 19:33:09 -76.165008 0.000000 BFGS: 9861 19:33:09 -76.165008 0.000000 BFGS: 9862 19:33:09 -76.165008 0.000000 BFGS: 9863 19:33:09 -76.165008 0.000000 BFGS: 9864 19:33:09 -76.165008 0.000000 BFGS: 9865 19:33:09 -76.165008 0.000000 BFGS: 9866 19:33:09 -76.165008 0.000000 BFGS: 9867 19:33:09 -76.165008 0.000000 BFGS: 9868 19:33:09 -76.165008 0.000000 BFGS: 9869 19:33:10 -76.165008 0.000000 BFGS: 9870 19:33:10 -76.165008 0.000000 BFGS: 9871 19:33:10 -76.165008 0.000000 BFGS: 9872 19:33:10 -76.165008 0.000000 BFGS: 9873 19:33:10 -76.165008 0.000000 BFGS: 9874 19:33:10 -76.165008 0.000000 BFGS: 9875 19:33:10 -76.165008 0.000000 BFGS: 9876 19:33:10 -76.165008 0.000000 BFGS: 9877 19:33:10 -76.165008 0.000000 BFGS: 9878 19:33:10 -76.165008 0.000000 BFGS: 9879 19:33:10 -76.165008 0.000000 BFGS: 9880 19:33:11 -76.165008 0.000000 BFGS: 9881 19:33:11 -76.165008 0.000000 BFGS: 9882 19:33:11 -76.165008 0.000000 BFGS: 9883 19:33:11 -76.165008 0.000000 BFGS: 9884 19:33:11 -76.165008 0.000000 BFGS: 9885 19:33:11 -76.165008 0.000000 BFGS: 9886 19:33:11 -76.165008 0.000000 BFGS: 9887 19:33:11 -76.165008 0.000000 BFGS: 9888 19:33:11 -76.165008 0.000000 BFGS: 9889 19:33:11 -76.165008 0.000000 BFGS: 9890 19:33:11 -76.165008 0.000000 BFGS: 9891 19:33:11 -76.165008 0.000000 BFGS: 9892 19:33:12 -76.165008 0.000000 BFGS: 9893 19:33:12 -76.165008 0.000000 BFGS: 9894 19:33:12 -76.165008 0.000000 BFGS: 9895 19:33:12 -76.165008 0.000000 BFGS: 9896 19:33:12 -76.165008 0.000000 BFGS: 9897 19:33:12 -76.165008 0.000000 BFGS: 9898 19:33:12 -76.165008 0.000000 BFGS: 9899 19:33:12 -76.165008 0.000000 BFGS: 9900 19:33:12 -76.165008 0.000000 BFGS: 9901 19:33:12 -76.165008 0.000000 BFGS: 9902 19:33:12 -76.165008 0.000000 BFGS: 9903 19:33:12 -76.165008 0.000000 BFGS: 9904 19:33:13 -76.165008 0.000000 BFGS: 9905 19:33:13 -76.165008 0.000000 BFGS: 9906 19:33:13 -76.165008 0.000000 BFGS: 9907 19:33:13 -76.165008 0.000000 BFGS: 9908 19:33:13 -76.165008 0.000000 BFGS: 9909 19:33:13 -76.165008 0.000000 BFGS: 9910 19:33:13 -76.165008 0.000000 BFGS: 9911 19:33:13 -76.165008 0.000000 BFGS: 9912 19:33:13 -76.165008 0.000000 BFGS: 9913 19:33:13 -76.165008 0.000000 BFGS: 9914 19:33:14 -76.165008 0.000000 BFGS: 9915 19:33:14 -76.165008 0.000000 BFGS: 9916 19:33:14 -76.165008 0.000000 BFGS: 9917 19:33:14 -76.165008 0.000000 BFGS: 9918 19:33:14 -76.165008 0.000000 BFGS: 9919 19:33:14 -76.165008 0.000000 BFGS: 9920 19:33:14 -76.165008 0.000000 BFGS: 9921 19:33:14 -76.165008 0.000000 BFGS: 9922 19:33:14 -76.165008 0.000000 BFGS: 9923 19:33:14 -76.165008 0.000000 BFGS: 9924 19:33:14 -76.165008 0.000000 BFGS: 9925 19:33:15 -76.165008 0.000000 BFGS: 9926 19:33:15 -76.165008 0.000000 BFGS: 9927 19:33:15 -76.165008 0.000000 BFGS: 9928 19:33:15 -76.165008 0.000000 BFGS: 9929 19:33:15 -76.165008 0.000000 BFGS: 9930 19:33:15 -76.165008 0.000000 BFGS: 9931 19:33:15 -76.165008 0.000000 BFGS: 9932 19:33:15 -76.165008 0.000000 BFGS: 9933 19:33:15 -76.165008 0.000000 BFGS: 9934 19:33:15 -76.165008 0.000000 BFGS: 9935 19:33:15 -76.165008 0.000000 BFGS: 9936 19:33:15 -76.165008 0.000000 BFGS: 9937 19:33:15 -76.165008 0.000000 BFGS: 9938 19:33:16 -76.165008 0.000000 BFGS: 9939 19:33:16 -76.165008 0.000000 BFGS: 9940 19:33:16 -76.165008 0.000000 BFGS: 9941 19:33:16 -76.165008 0.000000 BFGS: 9942 19:33:16 -76.165008 0.000000 BFGS: 9943 19:33:16 -76.165008 0.000000 BFGS: 9944 19:33:16 -76.165008 0.000000 BFGS: 9945 19:33:16 -76.165008 0.000000 BFGS: 9946 19:33:16 -76.165008 0.000000 BFGS: 9947 19:33:16 -76.165008 0.000000 BFGS: 9948 19:33:16 -76.165008 0.000000 BFGS: 9949 19:33:16 -76.165008 0.000000 BFGS: 9950 19:33:17 -76.165008 0.000000 BFGS: 9951 19:33:17 -76.165008 0.000000 BFGS: 9952 19:33:17 -76.165008 0.000000 BFGS: 9953 19:33:17 -76.165008 0.000000 BFGS: 9954 19:33:17 -76.165008 0.000000 BFGS: 9955 19:33:17 -76.165008 0.000000 BFGS: 9956 19:33:17 -76.165008 0.000000 BFGS: 9957 19:33:17 -76.165008 0.000000 BFGS: 9958 19:33:17 -76.165008 0.000000 BFGS: 9959 19:33:17 -76.165008 0.000000 BFGS: 9960 19:33:17 -76.165008 0.000000 BFGS: 9961 19:33:18 -76.165008 0.000000 BFGS: 9962 19:33:18 -76.165008 0.000000 BFGS: 9963 19:33:18 -76.165008 0.000000 BFGS: 9964 19:33:18 -76.165008 0.000000 BFGS: 9965 19:33:18 -76.165008 0.000000 BFGS: 9966 19:33:18 -76.165008 0.000000 BFGS: 9967 19:33:18 -76.165008 0.000000 BFGS: 9968 19:33:18 -76.165008 0.000000 BFGS: 9969 19:33:18 -76.165008 0.000000 BFGS: 9970 19:33:18 -76.165008 0.000000 BFGS: 9971 19:33:18 -76.165008 0.000000 BFGS: 9972 19:33:18 -76.165008 0.000000 BFGS: 9973 19:33:18 -76.165008 0.000000 BFGS: 9974 19:33:19 -76.165008 0.000000 BFGS: 9975 19:33:19 -76.165008 0.000000 BFGS: 9976 19:33:19 -76.165008 0.000000 BFGS: 9977 19:33:19 -76.165008 0.000000 BFGS: 9978 19:33:19 -76.165008 0.000000 BFGS: 9979 19:33:19 -76.165008 0.000000 BFGS: 9980 19:33:19 -76.165008 0.000000 BFGS: 9981 19:33:19 -76.165008 0.000000 BFGS: 9982 19:33:19 -76.165008 0.000000 BFGS: 9983 19:33:19 -76.165008 0.000000 BFGS: 9984 19:33:19 -76.165008 0.000000 BFGS: 9985 19:33:20 -76.165008 0.000000 BFGS: 9986 19:33:20 -76.165008 0.000000 BFGS: 9987 19:33:20 -76.165008 0.000000 BFGS: 9988 19:33:20 -76.165008 0.000000 BFGS: 9989 19:33:20 -76.165008 0.000000 BFGS: 9990 19:33:20 -76.165008 0.000000 BFGS: 9991 19:33:20 -76.165008 0.000000 BFGS: 9992 19:33:20 -76.165008 0.000000 BFGS: 9993 19:33:20 -76.165008 0.000000 BFGS: 9994 19:33:21 -76.165008 0.000000 BFGS: 9995 19:33:21 -76.165008 0.000000 BFGS: 9996 19:33:21 -76.165008 0.000000 BFGS: 9997 19:33:21 -76.165008 0.000000 BFGS: 9998 19:33:21 -76.165008 0.000000 BFGS: 9999 19:33:21 -76.165008 0.000000 BFGS: 10000 19:33:21 -76.165008 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1564332163855111e-08 eV/Angstrom Maximum stress component: 2.092213111551159e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.50000000e-01 3.14240669e-32 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[6.612897888074119, 1.3272573199320787e-16, 2.015860316129861], [6.134666414203155e-17, 6.913328517884887, 6.050245966710777e-17], [-2.0158602784617465, 7.229992318372764e-18, 6.61289793153199]]) forces = [[ 3.76418645e-09 -8.32834824e-27 -1.15643322e-08] [-3.76418645e-09 8.32834824e-27 1.15643322e-08] [ 3.76418645e-09 -8.32834824e-27 -1.15643322e-08] [-3.76418645e-09 8.32834824e-27 1.15643322e-08]] stress = [-2.09221311e-09 -7.42321339e-10 6.30988049e-10 1.52339601e-25 4.29857856e-10 5.85500995e-26] energy per atom = -19.04125204752116 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 19:33:38 -98.126543 24.072876 BFGS: 1 19:33:38 -96.742942 23.391897 BFGS: 2 19:33:38 -95.703400 24.545887 BFGS: 3 19:33:38 -94.518304 24.071973 BFGS: 4 19:33:38 -93.260565 23.300803 BFGS: 5 19:33:39 -91.998676 22.528662 BFGS: 6 19:33:39 -90.753950 21.819961 BFGS: 7 19:33:39 -89.543505 20.766321 BFGS: 8 19:33:39 -88.439075 20.343596 BFGS: 9 19:33:39 -87.371626 19.601528 BFGS: 10 19:33:39 -86.452327 19.402985 BFGS: 11 19:33:39 -85.627083 19.288377 BFGS: 12 19:33:39 -84.942129 19.292215 BFGS: 13 19:33:40 -84.320117 19.264632 BFGS: 14 19:33:40 -83.801743 19.242330 BFGS: 15 19:33:40 -83.470220 19.439053 BFGS: 16 19:33:40 -83.422897 20.215854 BFGS: 17 19:33:40 -83.712636 20.699413 BFGS: 18 19:33:40 -84.299767 20.768644 BFGS: 19 19:33:40 -85.031110 20.437113 BFGS: 20 19:33:40 -85.849912 19.765738 BFGS: 21 19:33:41 -86.693207 18.840806 BFGS: 22 19:33:41 -87.502161 17.760947 BFGS: 23 19:33:41 -88.240212 16.611358 BFGS: 24 19:33:41 -88.888543 15.451604 BFGS: 25 19:33:41 -89.444517 14.317741 BFGS: 26 19:33:41 -89.899571 13.382977 BFGS: 27 19:33:41 -90.252048 12.617794 BFGS: 28 19:33:41 -90.520624 11.911166 BFGS: 29 19:33:42 -90.721689 11.259260 BFGS: 30 19:33:42 -90.867229 10.466392 BFGS: 31 19:33:42 -90.978886 9.906940 BFGS: 32 19:33:42 -91.052052 9.388459 BFGS: 33 19:33:42 -91.092911 8.906968 BFGS: 34 19:33:42 -91.106260 8.458915 BFGS: 35 19:33:42 -91.096892 8.041179 BFGS: 36 19:33:42 -91.067830 7.650997 BFGS: 37 19:33:42 -91.021504 7.285949 BFGS: 38 19:33:43 -90.960697 6.943922 BFGS: 39 19:33:43 -90.886970 6.623016 BFGS: 40 19:33:43 -90.801771 6.321574 BFGS: 41 19:33:43 -90.705687 6.038129 BFGS: 42 19:33:43 -90.600952 5.771351 BFGS: 43 19:33:43 -90.487742 5.520069 BFGS: 44 19:33:43 -90.366681 5.283220 BFGS: 45 19:33:43 -90.238328 5.059842 BFGS: 46 19:33:43 -90.103056 4.849067 BFGS: 47 19:33:44 -89.961216 4.650094 BFGS: 48 19:33:44 -89.813030 4.462199 BFGS: 49 19:33:44 -89.658694 4.284701 BFGS: 50 19:33:44 -89.498320 4.116988 BFGS: 51 19:33:44 -89.332006 3.958478 BFGS: 52 19:33:44 -89.159793 3.808628 BFGS: 53 19:33:44 -88.981279 3.666932 BFGS: 54 19:33:44 -88.797332 3.535814 BFGS: 55 19:33:44 -88.607510 3.414074 BFGS: 56 19:33:45 -88.411792 3.293983 BFGS: 57 19:33:45 -88.210146 3.175566 BFGS: 58 19:33:45 -88.002580 2.914103 BFGS: 59 19:33:45 -87.796573 2.805464 BFGS: 60 19:33:45 -87.585041 2.714389 BFGS: 61 19:33:45 -87.367364 2.628125 BFGS: 62 19:33:45 -87.143537 2.546355 BFGS: 63 19:33:45 -86.913256 2.468764 BFGS: 64 19:33:45 -86.676846 2.395044 BFGS: 65 19:33:45 -86.434333 2.324991 BFGS: 66 19:33:46 -86.185775 2.258246 BFGS: 67 19:33:46 -85.931247 2.194583 BFGS: 68 19:33:46 -85.671114 2.133744 BFGS: 69 19:33:46 -85.405201 2.075470 BFGS: 70 19:33:46 -85.133624 2.019520 BFGS: 71 19:33:46 -84.856651 1.754056 BFGS: 72 19:33:46 -84.583461 1.702090 BFGS: 73 19:33:46 -84.305360 1.651950 BFGS: 74 19:33:47 -84.021901 1.603419 BFGS: 75 19:33:47 -83.734468 1.556324 BFGS: 76 19:33:47 -83.442639 1.510447 BFGS: 77 19:33:47 -83.146604 1.465596 BFGS: 78 19:33:47 -82.846564 1.421585 BFGS: 79 19:33:47 -82.542728 1.378232 BFGS: 80 19:33:47 -82.235300 1.335363 BFGS: 81 19:33:47 -81.924190 1.292796 BFGS: 82 19:33:47 -81.610202 1.250408 BFGS: 83 19:33:47 -81.292936 1.207986 BFGS: 84 19:33:48 -80.973181 1.165429 BFGS: 85 19:33:48 -80.650517 1.122538 BFGS: 86 19:33:48 -80.325687 1.079161 BFGS: 87 19:33:48 -79.998386 1.035140 BFGS: 88 19:33:48 -79.669006 0.990335 BFGS: 89 19:33:48 -79.337453 0.944581 BFGS: 90 19:33:48 -79.003723 0.897711 BFGS: 91 19:33:48 -78.678261 0.851021 BFGS: 92 19:33:48 -78.365501 0.805005 BFGS: 93 19:33:49 -78.065223 0.759528 BFGS: 94 19:33:49 -77.777181 0.714481 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Maximum force component: 6.024346015694461e-08 eV/Angstrom Maximum stress component: 9.854788380187018e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.49999998e-01 4.48827420e-33 9.99999998e-01] [7.50000002e-01 0.00000000e+00 1.57335722e-09] [7.49999998e-01 5.00000000e-01 9.99999998e-01] [2.50000002e-01 5.00000000e-01 1.57332969e-09]] cellpar = Cell([[9.241516132639585, 3.510212201864763e-18, 1.3845715324049943], [1.7137881436680903e-17, 8.691812364122502, 2.6656409580863386e-17], [-7.530655120425775, 2.6813266655044014e-17, 2.9632816632318093]]) forces = [[ 6.02434602e-08 -5.20512020e-26 -1.30643497e-09] [-6.02434602e-08 5.20512020e-26 1.30643497e-09] [ 6.02434602e-08 -5.20512020e-26 -1.30643497e-09] [-6.02434602e-08 5.20512020e-26 1.30643497e-09]] stress = [-9.85478838e-10 4.72337253e-11 -9.58798140e-10 -1.23325476e-27 6.85600616e-10 1.95960641e-27] energy per atom = -18.876873930644972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, 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. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hP1_191_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.