element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 16:04:20 30.581148 40.042576 BFGS: 1 16:04:20 17.797765 38.103665 BFGS: 2 16:04:20 9.348603 34.404182 BFGS: 3 16:04:20 4.084342 31.530998 BFGS: 4 16:04:20 0.287187 29.250642 BFGS: 5 16:04:20 -2.687163 27.784476 BFGS: 6 16:04:20 -5.134543 26.565737 BFGS: 7 16:04:21 -7.213152 25.427198 BFGS: 8 16:04:21 -9.017029 23.705853 BFGS: 9 16:04:21 -10.890588 22.623701 BFGS: 10 16:04:21 -12.510222 21.617444 BFGS: 11 16:04:21 -13.931462 20.675759 BFGS: 12 16:04:21 -15.192430 19.790344 BFGS: 13 16:04:21 -16.320396 18.954833 BFGS: 14 16:04:21 -17.335688 18.164238 BFGS: 15 16:04:21 -18.253947 17.414524 BFGS: 16 16:04:21 -19.087478 16.702361 BFGS: 17 16:04:21 -19.846146 16.024942 BFGS: 18 16:04:21 -20.537904 15.379913 BFGS: 19 16:04:21 -21.169953 14.765081 BFGS: 20 16:04:21 -21.747798 14.178640 BFGS: 21 16:04:21 -22.276359 13.618939 BFGS: 22 16:04:21 -22.759114 13.248160 BFGS: 23 16:04:21 -23.177460 12.737435 BFGS: 24 16:04:21 -23.562578 12.247935 BFGS: 25 16:04:21 -23.916402 11.778791 BFGS: 26 16:04:21 -24.240919 11.329183 BFGS: 27 16:04:21 -24.537579 10.898312 BFGS: 28 16:04:21 -24.808703 10.485403 BFGS: 29 16:04:21 -25.055868 10.089745 BFGS: 30 16:04:21 -25.279970 9.710606 BFGS: 31 16:04:22 -25.483209 9.347299 BFGS: 32 16:04:22 -25.666505 8.999160 BFGS: 33 16:04:22 -25.830888 8.665518 BFGS: 34 16:04:22 -25.977532 8.345831 BFGS: 35 16:04:22 -26.108067 8.039491 BFGS: 36 16:04:22 -26.223125 7.745913 BFGS: 37 16:04:22 -26.323669 7.464554 BFGS: 38 16:04:22 -26.410616 7.194884 BFGS: 39 16:04:22 -26.484794 6.936408 BFGS: 40 16:04:22 -26.547041 6.722168 BFGS: 41 16:04:22 -26.595670 6.451886 BFGS: 42 16:04:22 -26.636274 6.224108 BFGS: 43 16:04:22 -26.667040 6.005712 BFGS: 44 16:04:22 -26.688587 5.796292 BFGS: 45 16:04:22 -26.701495 5.595455 BFGS: 46 16:04:22 -26.706186 5.402727 BFGS: 47 16:04:22 -26.703474 5.217972 BFGS: 48 16:04:22 -26.693339 5.040660 BFGS: 49 16:04:22 -26.676972 4.870608 BFGS: 50 16:04:22 -26.654314 4.707332 BFGS: 51 16:04:22 -26.626054 4.550724 BFGS: 52 16:04:22 -26.592440 4.400395 BFGS: 53 16:04:22 -26.553834 4.256073 BFGS: 54 16:04:22 -26.510451 4.117405 BFGS: 55 16:04:22 -26.462866 3.984336 BFGS: 56 16:04:22 -26.411262 3.856520 BFGS: 57 16:04:22 -26.355740 3.504924 BFGS: 58 16:04:22 -26.306741 3.388091 BFGS: 59 16:04:22 -26.253930 3.276042 BFGS: 60 16:04:22 -26.197594 3.168555 BFGS: 61 16:04:22 -26.138005 3.065418 BFGS: 62 16:04:22 -26.075401 2.966437 BFGS: 63 16:04:22 -26.010032 2.871417 BFGS: 64 16:04:22 -25.942110 2.780181 BFGS: 65 16:04:22 -25.871848 2.692554 BFGS: 66 16:04:22 -25.799280 2.670686 BFGS: 67 16:04:22 -25.723212 2.587680 BFGS: 68 16:04:22 -25.645445 2.507867 BFGS: 69 16:04:22 -25.566117 2.431110 BFGS: 70 16:04:22 -25.485304 2.357243 BFGS: 71 16:04:22 -25.403157 2.203150 BFGS: 72 16:04:22 -25.322552 2.136849 BFGS: 73 16:04:22 -25.240755 2.073081 BFGS: 74 16:04:22 -25.157705 2.011731 BFGS: 75 16:04:22 -25.073891 1.952696 BFGS: 76 16:04:22 -24.989236 1.895869 BFGS: 77 16:04:22 -24.903829 1.841155 BFGS: 78 16:04:22 -24.817807 1.854977 BFGS: 79 16:04:22 -24.730615 1.802061 BFGS: 80 16:04:22 -24.642948 1.733978 BFGS: 81 16:04:22 -24.555289 1.684911 BFGS: 82 16:04:22 -24.467286 1.637605 BFGS: 83 16:04:22 -24.378855 1.591986 BFGS: 84 16:04:22 -24.290347 1.547982 BFGS: 85 16:04:22 -24.201677 1.521801 BFGS: 86 16:04:22 -24.112556 1.464596 BFGS: 87 16:04:22 -24.023728 1.425039 BFGS: 88 16:04:22 -23.934884 1.386844 BFGS: 89 16:04:22 -23.846059 1.365586 BFGS: 90 16:04:22 -23.756771 1.329696 BFGS: 91 16:04:22 -23.667798 1.279850 BFGS: 92 16:04:22 -23.579314 1.246571 BFGS: 93 16:04:22 -23.490992 1.214394 BFGS: 94 16:04:22 -23.402887 1.198095 BFGS: 95 16:04:22 -23.314660 1.153130 BFGS: 96 16:04:22 -23.227038 1.124011 BFGS: 97 16:04:22 -23.139704 1.095827 BFGS: 98 16:04:22 -23.052605 1.068466 BFGS: 99 16:04:22 -22.965894 1.042051 BFGS: 100 16:04:22 -22.879519 1.016465 BFGS: 101 16:04:22 -22.793505 0.991675 BFGS: 102 16:04:22 -22.707765 0.967630 BFGS: 103 16:04:22 -22.622512 0.944344 BFGS: 104 16:04:23 -22.537658 0.921767 BFGS: 105 16:04:23 -22.453223 0.899870 BFGS: 106 16:04:23 -22.369213 0.878629 BFGS: 107 16:04:23 -22.285634 0.858018 BFGS: 108 16:04:23 -22.202506 0.838013 BFGS: 109 16:04:23 -22.119827 0.818593 BFGS: 110 16:04:23 -22.037607 0.799737 BFGS: 111 16:04:23 -21.955852 0.781422 BFGS: 112 16:04:23 -21.874567 0.763629 BFGS: 113 16:04:23 -21.793761 0.746341 BFGS: 114 16:04:23 -21.713437 0.729537 BFGS: 115 16:04:23 -21.633598 0.713201 BFGS: 116 16:04:23 -21.554243 0.697317 BFGS: 117 16:04:23 -21.475384 0.681868 BFGS: 118 16:04:23 -21.396962 0.666840 BFGS: 119 16:04:23 -21.319090 0.652216 BFGS: 120 16:04:23 -21.241711 0.637985 BFGS: 121 16:04:23 -21.164833 0.624131 BFGS: 122 16:04:23 -21.088457 0.610641 BFGS: 123 16:04:23 -21.012577 0.597506 BFGS: 124 16:04:23 -20.937198 0.584710 BFGS: 125 16:04:23 -20.862319 0.572244 BFGS: 126 16:04:23 -20.787941 0.560096 BFGS: 127 16:04:23 -20.714040 0.548099 BFGS: 128 16:04:23 -20.640647 0.536569 BFGS: 129 16:04:23 -20.567752 0.525326 BFGS: 130 16:04:23 -20.495352 0.514362 BFGS: 131 16:04:24 -20.423447 0.503666 BFGS: 132 16:04:24 -20.352035 0.493232 BFGS: 133 16:04:24 -20.281113 0.483050 BFGS: 134 16:04:24 -20.210681 0.473113 BFGS: 135 16:04:24 -20.140755 0.463371 BFGS: 136 16:04:24 -20.071289 0.453903 BFGS: 137 16:04:24 -20.002304 0.444658 BFGS: 138 16:04:24 -19.934275 0.417362 BFGS: 139 16:04:24 -19.866668 0.408641 BFGS: 140 16:04:24 -19.799538 0.400124 BFGS: 141 16:04:24 -19.732882 0.391805 BFGS: 142 16:04:24 -19.666697 0.383679 BFGS: 143 16:04:24 -19.600982 0.375740 BFGS: 144 16:04:24 -19.535734 0.367982 BFGS: 145 16:04:24 -19.470950 0.360401 BFGS: 146 16:04:24 -19.406626 0.352992 BFGS: 147 16:04:24 -19.342761 0.345749 BFGS: 148 16:04:24 -19.279350 0.338668 BFGS: 149 16:04:24 -19.216392 0.331744 BFGS: 150 16:04:24 -19.153885 0.324974 BFGS: 151 16:04:24 -19.091824 0.318353 BFGS: 152 16:04:24 -19.030207 0.311877 BFGS: 153 16:04:24 -18.969032 0.305542 BFGS: 154 16:04:24 -18.908293 0.299344 BFGS: 155 16:04:24 -18.847989 0.293281 BFGS: 156 16:04:24 -18.788119 0.287348 BFGS: 157 16:04:24 -18.728677 0.281543 BFGS: 158 16:04:24 -18.669665 0.275861 BFGS: 159 16:04:24 -18.611076 0.270300 BFGS: 160 16:04:24 -18.552906 0.264856 BFGS: 161 16:04:24 -18.495156 0.259528 BFGS: 162 16:04:24 -18.437822 0.254311 BFGS: 163 16:04:24 -18.380903 0.249203 BFGS: 164 16:04:24 -18.324392 0.244202 BFGS: 165 16:04:24 -18.268289 0.239306 BFGS: 166 16:04:24 -18.212593 0.234510 BFGS: 167 16:04:24 -18.157421 0.208171 BFGS: 168 16:04:24 -18.103532 0.203703 BFGS: 169 16:04:24 -18.050061 0.199330 BFGS: 170 16:04:24 -17.997006 0.195051 BFGS: 171 16:04:24 -17.944364 0.190864 BFGS: 172 16:04:24 -17.892136 0.186766 BFGS: 173 16:04:24 -17.840321 0.182755 BFGS: 174 16:04:24 -17.788916 0.178831 BFGS: 175 16:04:25 -17.737924 0.174991 BFGS: 176 16:04:25 -17.687341 0.171233 BFGS: 177 16:04:25 -17.637169 0.167556 BFGS: 178 16:04:25 -17.587408 0.163959 BFGS: 179 16:04:25 -17.538057 0.160439 BFGS: 180 16:04:25 -17.489119 0.156996 BFGS: 181 16:04:25 -17.440591 0.153628 BFGS: 182 16:04:25 -17.392479 0.150334 BFGS: 183 16:04:25 -17.344781 0.147113 BFGS: 184 16:04:25 -17.297501 0.143963 BFGS: 185 16:04:25 -17.250640 0.140883 BFGS: 186 16:04:25 -17.204203 0.137873 BFGS: 187 16:04:25 -17.158192 0.134931 BFGS: 188 16:04:25 -17.112612 0.132057 BFGS: 189 16:04:25 -17.067468 0.129249 BFGS: 190 16:04:25 -17.022815 0.126244 BFGS: 191 16:04:25 -16.978566 0.123585 BFGS: 192 16:04:25 -16.934773 0.120989 BFGS: 193 16:04:25 -16.891448 0.118458 BFGS: 194 16:04:25 -16.848603 0.115990 BFGS: 195 16:04:25 -16.806247 0.113586 BFGS: 196 16:04:25 -16.764398 0.111246 BFGS: 197 16:04:25 -16.723072 0.108970 BFGS: 198 16:04:25 -16.682289 0.106758 BFGS: 199 16:04:25 -16.642070 0.104611 BFGS: 200 16:04:25 -16.602444 0.102530 BFGS: 201 16:04:25 -16.563438 0.100516 BFGS: 202 16:04:25 -16.525086 0.098571 BFGS: 203 16:04:25 -16.487425 0.096695 BFGS: 204 16:04:25 -16.450496 0.094892 BFGS: 205 16:04:25 -16.414341 0.093162 BFGS: 206 16:04:25 -16.379004 0.091507 BFGS: 207 16:04:25 -16.344531 0.089929 BFGS: 208 16:04:25 -16.310965 0.088430 BFGS: 209 16:04:26 -16.278348 0.087011 BFGS: 210 16:04:26 -16.246717 0.085674 BFGS: 211 16:04:26 -16.216108 0.084418 BFGS: 212 16:04:26 -16.186554 0.083245 BFGS: 213 16:04:26 -16.158080 0.082154 BFGS: 214 16:04:26 -16.130718 0.081693 BFGS: 215 16:04:26 -16.104489 0.082548 BFGS: 216 16:04:26 -16.079423 0.083389 BFGS: 217 16:04:26 -16.055549 0.084216 BFGS: 218 16:04:26 -16.032899 0.085028 BFGS: 219 16:04:26 -16.011512 0.085825 BFGS: 220 16:04:26 -15.991433 0.086606 BFGS: 221 16:04:26 -15.972719 0.087368 BFGS: 222 16:04:26 -15.955439 0.088110 BFGS: 223 16:04:26 -15.939679 0.088830 BFGS: 224 16:04:26 -15.925665 0.089642 BFGS: 225 16:04:26 -15.913479 0.090303 BFGS: 226 16:04:27 -15.901167 0.105435 BFGS: 227 16:04:27 -15.907901 0.106137 BFGS: 228 16:04:27 -15.917319 0.106757 BFGS: 229 16:04:27 -15.930220 0.107271 BFGS: 230 16:04:27 -15.947934 0.107642 BFGS: 231 16:04:27 -15.972948 0.137181 BFGS: 232 16:04:27 -16.003108 0.168399 BFGS: 233 16:04:27 -16.036484 0.196136 BFGS: 234 16:04:27 -16.073416 0.220223 BFGS: 235 16:04:27 -16.113989 0.240735 BFGS: 236 16:04:27 -16.158062 0.257942 BFGS: 237 16:04:27 -16.205370 0.272205 BFGS: 238 16:04:27 -16.255571 0.283752 BFGS: 239 16:04:27 -16.308479 0.293146 BFGS: 240 16:04:27 -16.363828 0.300516 BFGS: 241 16:04:27 -16.418078 0.305742 BFGS: 242 16:04:27 -16.469785 0.309121 BFGS: 243 16:04:27 -16.519680 0.311067 BFGS: 244 16:04:27 -16.568274 0.311867 BFGS: 245 16:04:27 -16.615942 0.311723 BFGS: 246 16:04:27 -16.665518 0.310865 BFGS: 247 16:04:27 -16.675352 0.295796 BFGS: 248 16:04:27 -16.693199 0.271589 BFGS: 249 16:04:27 -16.713528 0.247115 BFGS: 250 16:04:27 -16.737152 0.221958 BFGS: 251 16:04:27 -16.765442 0.195437 BFGS: 252 16:04:27 -16.800893 0.166316 BFGS: 253 16:04:27 -16.848812 0.131947 BFGS: 254 16:04:27 -16.914769 0.108654 BFGS: 255 16:04:27 -16.971050 0.107056 BFGS: 256 16:04:27 -17.020905 0.105380 BFGS: 257 16:04:27 -17.066155 0.103617 BFGS: 258 16:04:27 -17.107802 0.101754 BFGS: 259 16:04:27 -17.146364 0.099777 BFGS: 260 16:04:27 -17.175737 0.098041 BFGS: 261 16:04:27 -17.198949 0.096445 BFGS: 262 16:04:27 -17.217625 0.094937 BFGS: 263 16:04:27 -17.232743 0.093484 BFGS: 264 16:04:27 -17.242552 0.075878 BFGS: 265 16:04:27 -17.253770 0.074327 BFGS: 266 16:04:27 -17.264982 0.072818 BFGS: 267 16:04:27 -17.276190 0.071342 BFGS: 268 16:04:27 -17.287395 0.069891 BFGS: 269 16:04:27 -17.298599 0.068459 BFGS: 270 16:04:27 -17.309800 0.067041 BFGS: 271 16:04:28 -17.321002 0.065634 BFGS: 272 16:04:28 -17.332201 0.064233 BFGS: 273 16:04:28 -17.343400 0.062837 BFGS: 274 16:04:28 -17.354596 0.061442 BFGS: 275 16:04:28 -17.365789 0.060049 BFGS: 276 16:04:28 -17.376977 0.058655 BFGS: 277 16:04:28 -17.388161 0.057259 BFGS: 278 16:04:28 -17.399340 0.055861 BFGS: 279 16:04:28 -17.410511 0.054460 BFGS: 280 16:04:28 -17.421674 0.053056 BFGS: 281 16:04:28 -17.432827 0.051647 BFGS: 282 16:04:28 -17.443970 0.050235 BFGS: 283 16:04:28 -17.455097 0.048819 BFGS: 284 16:04:28 -17.466210 0.047398 BFGS: 285 16:04:28 -17.477304 0.045973 BFGS: 286 16:04:28 -17.488378 0.044544 BFGS: 287 16:04:28 -17.499425 0.043110 BFGS: 288 16:04:28 -17.510445 0.041673 BFGS: 289 16:04:28 -17.521431 0.040230 BFGS: 290 16:04:28 -17.532378 0.038784 BFGS: 291 16:04:28 -17.543280 0.037333 BFGS: 292 16:04:28 -17.554127 0.035878 BFGS: 293 16:04:28 -17.564911 0.034418 BFGS: 294 16:04:28 -17.575618 0.032955 BFGS: 295 16:04:28 -17.586232 0.031487 BFGS: 296 16:04:28 -17.596734 0.030015 BFGS: 297 16:04:28 -17.607092 0.028538 BFGS: 298 16:04:28 -17.617269 0.027057 BFGS: 299 16:04:29 -17.627200 0.025571 BFGS: 300 16:04:29 -17.636784 0.024078 BFGS: 301 16:04:29 -17.645813 0.022578 BFGS: 302 16:04:29 -17.652411 0.022469 BFGS: 303 16:04:29 -17.653751 0.023087 BFGS: 304 16:04:29 -17.656475 0.024788 BFGS: 305 16:04:29 -17.656472 0.025710 BFGS: 306 16:04:29 -17.651864 0.027418 BFGS: 307 16:04:29 -17.640910 0.028607 BFGS: 308 16:04:29 -17.622760 0.029177 BFGS: 309 16:04:29 -17.597435 0.038110 BFGS: 310 16:04:29 -17.565579 0.047237 BFGS: 311 16:04:29 -17.528163 0.055029 BFGS: 312 16:04:29 -17.486227 0.061070 BFGS: 313 16:04:29 -17.440720 0.065122 BFGS: 314 16:04:29 -17.392429 0.067065 BFGS: 315 16:04:29 -17.341973 0.066849 BFGS: 316 16:04:29 -17.289807 0.064448 BFGS: 317 16:04:29 -17.236246 0.059830 BFGS: 318 16:04:29 -17.181460 0.052902 BFGS: 319 16:04:29 -17.125454 0.043433 BFGS: 320 16:04:29 -17.067951 0.030815 BFGS: 321 16:04:29 -17.007734 0.012889 BFGS: 322 16:04:29 -17.003535 0.006979 BFGS: 323 16:04:29 -17.012115 0.000918 BFGS: 324 16:04:29 -17.022539 0.000575 BFGS: 325 16:04:29 -17.026028 0.000189 BFGS: 326 16:04:29 -17.026163 0.000013 BFGS: 327 16:04:29 -17.026071 0.000017 BFGS: 328 16:04:29 -17.025975 0.000013 BFGS: 329 16:04:29 -17.025960 0.000003 BFGS: 330 16:04:29 -17.025961 0.000000 BFGS: 331 16:04:29 -17.025961 0.000000 BFGS: 332 16:04:29 -17.025961 0.000000 BFGS: 333 16:04:29 -17.025961 0.000000 BFGS: 334 16:04:30 -17.025961 0.000000 BFGS: 335 16:04:30 -17.025961 0.000000 Minimization converged after 335 steps. Maximum force component: 1.6473733352918506e-09 eV/Angstrom Maximum stress component: 2.0780601692519027e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.84517129e-01] [4.72597431e-17 2.18432350e-16 4.15482871e-01] [6.66666667e-01 3.33333333e-01 9.17850462e-01] [6.66666667e-01 3.33333333e-01 7.48816205e-01] [3.33333333e-01 6.66666667e-01 2.51183795e-01] [3.33333333e-01 6.66666667e-01 8.21495380e-02]] cellpar = Cell([[7.265351066167097, 4.577590810188523e-16, 2.0397349487766144e-15], [-3.6326755330835483, 6.291978590713072, 4.488166292526402e-16], [6.930582122275312e-15, 4.731489779707347e-15, 38.59401545179797]]) forces = [[-4.30233473e-24 2.11119461e-24 -1.64737334e-09] [ 4.30233473e-24 -2.11119461e-24 1.64737334e-09] [-2.29908222e-24 9.54616235e-25 -1.64737334e-09] [ 4.30233473e-24 -2.11119461e-24 1.64737334e-09] [-1.96520680e-24 3.76327046e-25 -1.64737334e-09] [ 1.96520680e-24 -3.76327046e-25 1.64737334e-09]] stress = [ 2.07806017e-11 2.07806017e-11 1.63526942e-11 -6.38244289e-27 -8.33294399e-27 -7.56629575e-28] energy per atom = -2.837660188489172 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 16:04:32 29.423314 39.945016 BFGS: 1 16:04:32 16.629419 37.950420 BFGS: 2 16:04:32 8.508313 34.379072 BFGS: 3 16:04:32 3.463406 31.892079 BFGS: 4 16:04:32 -0.182908 30.500374 BFGS: 5 16:04:32 -3.051196 29.208085 BFGS: 6 16:04:32 -5.423884 28.000709 BFGS: 7 16:04:32 -7.450593 26.865301 BFGS: 8 16:04:32 -9.220152 25.791954 BFGS: 9 16:04:32 -10.789122 24.057757 BFGS: 10 16:04:32 -12.478425 23.019085 BFGS: 11 16:04:32 -13.953370 22.047109 BFGS: 12 16:04:32 -15.258431 21.132509 BFGS: 13 16:04:32 -16.424831 20.268278 BFGS: 14 16:04:32 -17.474787 19.449123 BFGS: 15 16:04:32 -18.425390 18.670904 BFGS: 16 16:04:32 -19.289920 17.930171 BFGS: 17 16:04:32 -20.078272 17.224146 BFGS: 18 16:04:32 -20.799159 16.550468 BFGS: 19 16:04:32 -21.459241 15.907104 BFGS: 20 16:04:32 -22.064672 15.292189 BFGS: 21 16:04:32 -22.620121 14.704172 BFGS: 22 16:04:33 -23.129871 14.141613 BFGS: 23 16:04:33 -23.597621 13.603210 BFGS: 24 16:04:33 -24.026564 13.255320 BFGS: 25 16:04:33 -24.396259 12.761038 BFGS: 26 16:04:33 -24.737591 12.286244 BFGS: 27 16:04:33 -25.051709 11.830231 BFGS: 28 16:04:33 -25.339923 11.392321 BFGS: 29 16:04:33 -25.603681 10.971873 BFGS: 30 16:04:33 -25.844908 10.568252 BFGS: 31 16:04:33 -26.064492 10.180813 BFGS: 32 16:04:33 -26.263659 9.808937 BFGS: 33 16:04:33 -26.443407 9.452010 BFGS: 34 16:04:33 -26.605181 9.109490 BFGS: 35 16:04:33 -26.749294 8.780738 BFGS: 36 16:04:33 -26.877850 8.465315 BFGS: 37 16:04:33 -26.991231 8.162622 BFGS: 38 16:04:33 -27.090324 7.872146 BFGS: 39 16:04:33 -27.175616 7.593392 BFGS: 40 16:04:33 -27.248633 7.325879 BFGS: 41 16:04:33 -27.309395 7.069126 BFGS: 42 16:04:33 -27.359342 6.822727 BFGS: 43 16:04:33 -27.398789 6.586235 BFGS: 44 16:04:33 -27.428389 6.359231 BFGS: 45 16:04:33 -27.448732 6.141324 BFGS: 46 16:04:33 -27.460408 5.932127 BFGS: 47 16:04:34 -27.463792 5.731168 BFGS: 48 16:04:34 -27.459708 5.538333 BFGS: 49 16:04:34 -27.448490 5.353154 BFGS: 50 16:04:34 -27.430598 5.175305 BFGS: 51 16:04:34 -27.406452 5.004478 BFGS: 52 16:04:34 -27.376477 4.840376 BFGS: 53 16:04:34 -27.341044 4.682713 BFGS: 54 16:04:34 -27.300116 4.531042 BFGS: 55 16:04:34 -27.254841 4.385475 BFGS: 56 16:04:34 -27.205088 4.245554 BFGS: 57 16:04:34 -27.150997 3.853012 BFGS: 58 16:04:34 -27.105251 3.893385 BFGS: 59 16:04:34 -27.054007 3.601042 BFGS: 60 16:04:34 -27.005980 3.480437 BFGS: 61 16:04:34 -26.953615 3.364886 BFGS: 62 16:04:34 -26.897268 3.254141 BFGS: 63 16:04:34 -26.837245 3.147973 BFGS: 64 16:04:34 -26.773849 3.046157 BFGS: 65 16:04:34 -26.707349 2.948488 BFGS: 66 16:04:34 -26.638012 2.854766 BFGS: 67 16:04:34 -26.566068 2.764806 BFGS: 68 16:04:34 -26.491795 2.810665 BFGS: 69 16:04:34 -26.414884 2.724269 BFGS: 70 16:04:34 -26.335906 2.577383 BFGS: 71 16:04:34 -26.256936 2.497642 BFGS: 72 16:04:34 -26.176205 2.421024 BFGS: 73 16:04:34 -26.093804 2.347353 BFGS: 74 16:04:34 -26.009885 2.276552 BFGS: 75 16:04:34 -25.924747 2.208443 BFGS: 76 16:04:35 -25.838532 2.142959 BFGS: 77 16:04:35 -25.751282 2.079946 BFGS: 78 16:04:35 -25.663121 2.019294 BFGS: 79 16:04:35 -25.574149 1.960897 BFGS: 80 16:04:35 -25.484466 1.890264 BFGS: 81 16:04:35 -25.394492 1.836163 BFGS: 82 16:04:35 -25.303823 1.784030 BFGS: 83 16:04:35 -25.212855 1.733796 BFGS: 84 16:04:35 -25.121510 1.685371 BFGS: 85 16:04:35 -25.029854 1.638672 BFGS: 86 16:04:35 -24.937965 1.593629 BFGS: 87 16:04:35 -24.845892 1.550170 BFGS: 88 16:04:35 -24.753700 1.508229 BFGS: 89 16:04:35 -24.661436 1.467742 BFGS: 90 16:04:35 -24.569160 1.428645 BFGS: 91 16:04:35 -24.476907 1.390884 BFGS: 92 16:04:35 -24.384592 1.354400 BFGS: 93 16:04:35 -24.292521 1.319142 BFGS: 94 16:04:35 -24.200598 1.285060 BFGS: 95 16:04:35 -24.108853 1.264516 BFGS: 96 16:04:35 -24.016869 1.220135 BFGS: 97 16:04:35 -23.925517 1.189245 BFGS: 98 16:04:35 -23.834512 1.171421 BFGS: 99 16:04:35 -23.743586 1.142444 BFGS: 100 16:04:36 -23.652917 1.102571 BFGS: 101 16:04:36 -23.562850 1.075513 BFGS: 102 16:04:36 -23.473154 1.060776 BFGS: 103 16:04:36 -23.383636 1.023909 BFGS: 104 16:04:36 -23.294699 0.999291 BFGS: 105 16:04:36 -23.206179 0.975423 BFGS: 106 16:04:36 -23.118077 0.952279 BFGS: 107 16:04:36 -23.030411 0.929829 BFGS: 108 16:04:36 -22.943195 0.908047 BFGS: 109 16:04:36 -22.856423 0.897508 BFGS: 110 16:04:36 -22.769982 0.866396 BFGS: 111 16:04:36 -22.684080 0.856798 BFGS: 112 16:04:36 -22.598585 0.827109 BFGS: 113 16:04:36 -22.513739 0.808319 BFGS: 114 16:04:36 -22.429388 0.790063 BFGS: 115 16:04:36 -22.345539 0.772321 BFGS: 116 16:04:36 -22.262194 0.755074 BFGS: 117 16:04:36 -22.179362 0.738306 BFGS: 118 16:04:36 -22.097036 0.721999 BFGS: 119 16:04:36 -22.015235 0.706136 BFGS: 120 16:04:36 -21.933945 0.690704 BFGS: 121 16:04:36 -21.853178 0.675685 BFGS: 122 16:04:36 -21.772931 0.661068 BFGS: 123 16:04:36 -21.693207 0.646836 BFGS: 124 16:04:36 -21.614004 0.632979 BFGS: 125 16:04:36 -21.535328 0.619482 BFGS: 126 16:04:36 -21.457172 0.606334 BFGS: 127 16:04:37 -21.379541 0.593523 BFGS: 128 16:04:37 -21.302410 0.581038 BFGS: 129 16:04:37 -21.225818 0.568869 BFGS: 130 16:04:37 -21.149747 0.557006 BFGS: 131 16:04:37 -21.074198 0.545438 BFGS: 132 16:04:37 -20.999169 0.534155 BFGS: 133 16:04:37 -20.924644 0.522987 BFGS: 134 16:04:37 -20.850634 0.512262 BFGS: 135 16:04:37 -20.777139 0.501795 BFGS: 136 16:04:37 -20.704157 0.491579 BFGS: 137 16:04:37 -20.631681 0.481607 BFGS: 138 16:04:37 -20.559714 0.471870 BFGS: 139 16:04:37 -20.488735 0.442925 BFGS: 140 16:04:37 -20.418155 0.433747 BFGS: 141 16:04:37 -20.348076 0.424786 BFGS: 142 16:04:37 -20.278493 0.416034 BFGS: 143 16:04:37 -20.209406 0.407486 BFGS: 144 16:04:37 -20.140812 0.399135 BFGS: 145 16:04:37 -20.072684 0.390942 BFGS: 146 16:04:37 -20.005061 0.382972 BFGS: 147 16:04:37 -19.937920 0.375184 BFGS: 148 16:04:37 -19.871260 0.367571 BFGS: 149 16:04:37 -19.805077 0.360130 BFGS: 150 16:04:37 -19.739369 0.352855 BFGS: 151 16:04:37 -19.674132 0.345742 BFGS: 152 16:04:37 -19.609364 0.338786 BFGS: 153 16:04:37 -19.545057 0.331984 BFGS: 154 16:04:37 -19.481213 0.325331 BFGS: 155 16:04:37 -19.417830 0.318823 BFGS: 156 16:04:37 -19.354901 0.312456 BFGS: 157 16:04:37 -19.292421 0.306227 BFGS: 158 16:04:37 -19.230391 0.300131 BFGS: 159 16:04:37 -19.168808 0.294167 BFGS: 160 16:04:37 -19.107667 0.288329 BFGS: 161 16:04:37 -19.046967 0.282615 BFGS: 162 16:04:37 -18.986703 0.277023 BFGS: 163 16:04:37 -18.926869 0.271548 BFGS: 164 16:04:37 -18.867467 0.266188 BFGS: 165 16:04:37 -18.808492 0.260941 BFGS: 166 16:04:37 -18.749943 0.255802 BFGS: 167 16:04:37 -18.691812 0.250771 BFGS: 168 16:04:37 -18.634229 0.222854 BFGS: 169 16:04:37 -18.577787 0.218165 BFGS: 170 16:04:37 -18.521772 0.213576 BFGS: 171 16:04:37 -18.466176 0.209085 BFGS: 172 16:04:38 -18.411002 0.204690 BFGS: 173 16:04:38 -18.356248 0.200389 BFGS: 174 16:04:38 -18.301908 0.196179 BFGS: 175 16:04:38 -18.247983 0.192058 BFGS: 176 16:04:38 -18.194472 0.188024 BFGS: 177 16:04:38 -18.141369 0.184077 BFGS: 178 16:04:38 -18.088677 0.180213 BFGS: 179 16:04:38 -18.036391 0.176432 BFGS: 180 16:04:38 -17.984510 0.172730 BFGS: 181 16:04:38 -17.933036 0.169108 BFGS: 182 16:04:38 -17.881963 0.165563 BFGS: 183 16:04:38 -17.831294 0.162093 BFGS: 184 16:04:38 -17.781024 0.158698 BFGS: 185 16:04:38 -17.731157 0.155375 BFGS: 186 16:04:38 -17.681688 0.152124 BFGS: 187 16:04:38 -17.632621 0.148942 BFGS: 188 16:04:38 -17.583951 0.145830 BFGS: 189 16:04:38 -17.535683 0.142785 BFGS: 190 16:04:38 -17.487813 0.139807 BFGS: 191 16:04:38 -17.440345 0.136895 BFGS: 192 16:04:38 -17.393279 0.134046 BFGS: 193 16:04:38 -17.346671 0.130987 BFGS: 194 16:04:38 -17.300410 0.128280 BFGS: 195 16:04:38 -17.254557 0.125634 BFGS: 196 16:04:38 -17.209112 0.123049 BFGS: 197 16:04:38 -17.164082 0.120522 BFGS: 198 16:04:38 -17.119469 0.118054 BFGS: 199 16:04:38 -17.075278 0.115644 BFGS: 200 16:04:38 -17.031514 0.113291 BFGS: 201 16:04:38 -16.988182 0.110996 BFGS: 202 16:04:38 -16.945293 0.108757 BFGS: 203 16:04:38 -16.902853 0.106575 BFGS: 204 16:04:38 -16.860872 0.104644 BFGS: 205 16:04:38 -16.819362 0.104634 BFGS: 206 16:04:38 -16.778336 0.104487 BFGS: 207 16:04:38 -16.737810 0.104195 BFGS: 208 16:04:38 -16.697804 0.103748 BFGS: 209 16:04:38 -16.658337 0.103136 BFGS: 210 16:04:38 -16.619434 0.102345 BFGS: 211 16:04:38 -16.581122 0.101360 BFGS: 212 16:04:38 -16.543433 0.100165 BFGS: 213 16:04:38 -16.506404 0.098741 BFGS: 214 16:04:39 -16.470073 0.097067 BFGS: 215 16:04:39 -16.434485 0.095119 BFGS: 216 16:04:39 -16.399685 0.092872 BFGS: 217 16:04:39 -16.365726 0.090299 BFGS: 218 16:04:39 -16.332657 0.087370 BFGS: 219 16:04:39 -16.300533 0.084052 BFGS: 220 16:04:39 -16.269408 0.080314 BFGS: 221 16:04:39 -16.239339 0.077668 BFGS: 222 16:04:39 -16.210387 0.076738 BFGS: 223 16:04:39 -16.182613 0.075893 BFGS: 224 16:04:39 -16.156089 0.075136 BFGS: 225 16:04:39 -16.130892 0.075918 BFGS: 226 16:04:39 -16.107119 0.076774 BFGS: 227 16:04:39 -16.084880 0.077613 BFGS: 228 16:04:39 -16.064321 0.078434 BFGS: 229 16:04:39 -16.043635 0.093587 BFGS: 230 16:04:39 -16.045827 0.094505 BFGS: 231 16:04:39 -16.052028 0.095354 BFGS: 232 16:04:39 -16.063971 0.096103 BFGS: 233 16:04:39 -16.085247 0.096688 BFGS: 234 16:04:39 -16.115311 0.123873 BFGS: 235 16:04:39 -16.149868 0.153240 BFGS: 236 16:04:39 -16.188820 0.176976 BFGS: 237 16:04:39 -16.231727 0.195968 BFGS: 238 16:04:39 -16.278054 0.211088 BFGS: 239 16:04:39 -16.327309 0.223059 BFGS: 240 16:04:39 -16.379101 0.232426 BFGS: 241 16:04:39 -16.433015 0.239578 BFGS: 242 16:04:39 -16.484003 0.244372 BFGS: 243 16:04:39 -16.533001 0.247438 BFGS: 244 16:04:39 -16.580616 0.249180 BFGS: 245 16:04:39 -16.629838 0.249942 BFGS: 246 16:04:39 -16.634085 0.238894 BFGS: 247 16:04:39 -16.647983 0.209067 BFGS: 248 16:04:39 -16.665092 0.179306 BFGS: 249 16:04:39 -16.687885 0.148834 BFGS: 250 16:04:39 -16.721814 0.115817 BFGS: 251 16:04:39 -16.780121 0.100586 BFGS: 252 16:04:39 -16.833160 0.099460 BFGS: 253 16:04:39 -16.880776 0.098506 BFGS: 254 16:04:39 -16.925148 0.097611 BFGS: 255 16:04:39 -16.967178 0.096712 BFGS: 256 16:04:39 -17.007274 0.095768 BFGS: 257 16:04:39 -17.045613 0.094745 BFGS: 258 16:04:39 -17.082247 0.093612 BFGS: 259 16:04:39 -17.115350 0.092408 BFGS: 260 16:04:39 -17.140438 0.075400 BFGS: 261 16:04:40 -17.148162 0.073928 BFGS: 262 16:04:40 -17.156606 0.072481 BFGS: 263 16:04:40 -17.165785 0.071053 BFGS: 264 16:04:40 -17.175716 0.069640 BFGS: 265 16:04:40 -17.186418 0.068239 BFGS: 266 16:04:40 -17.197908 0.066846 BFGS: 267 16:04:40 -17.210204 0.065460 BFGS: 268 16:04:40 -17.223323 0.064078 BFGS: 269 16:04:40 -17.237279 0.062699 BFGS: 270 16:04:40 -17.252085 0.061321 BFGS: 271 16:04:40 -17.267749 0.059945 BFGS: 272 16:04:40 -17.284277 0.058567 BFGS: 273 16:04:40 -17.301665 0.057188 BFGS: 274 16:04:40 -17.319903 0.055807 BFGS: 275 16:04:40 -17.338972 0.054422 BFGS: 276 16:04:40 -17.358836 0.053033 BFGS: 277 16:04:40 -17.379447 0.051638 BFGS: 278 16:04:40 -17.400736 0.050239 BFGS: 279 16:04:40 -17.422609 0.048832 BFGS: 280 16:04:40 -17.444943 0.047418 BFGS: 281 16:04:40 -17.467584 0.045997 BFGS: 282 16:04:40 -17.490339 0.044567 BFGS: 283 16:04:40 -17.512976 0.043128 BFGS: 284 16:04:40 -17.535216 0.041679 BFGS: 285 16:04:40 -17.556744 0.040222 BFGS: 286 16:04:40 -17.577214 0.038756 BFGS: 287 16:04:40 -17.596263 0.037282 BFGS: 288 16:04:40 -17.613538 0.035800 BFGS: 289 16:04:40 -17.628731 0.034312 BFGS: 290 16:04:40 -17.641617 0.032820 BFGS: 291 16:04:40 -17.652080 0.031325 BFGS: 292 16:04:40 -17.660122 0.029829 BFGS: 293 16:04:40 -17.665846 0.028335 BFGS: 294 16:04:40 -17.669414 0.026843 BFGS: 295 16:04:40 -17.671018 0.025356 BFGS: 296 16:04:40 -17.670847 0.023874 BFGS: 297 16:04:40 -17.669078 0.022399 BFGS: 298 16:04:41 -17.665871 0.022618 BFGS: 299 16:04:41 -17.661365 0.024051 BFGS: 300 16:04:41 -17.655681 0.025401 BFGS: 301 16:04:41 -17.648926 0.026676 BFGS: 302 16:04:41 -17.641195 0.027881 BFGS: 303 16:04:41 -17.632567 0.029022 BFGS: 304 16:04:41 -17.623116 0.030103 BFGS: 305 16:04:41 -17.612903 0.031130 BFGS: 306 16:04:41 -17.601985 0.032107 BFGS: 307 16:04:41 -17.590405 0.033037 BFGS: 308 16:04:41 -17.578199 0.033925 BFGS: 309 16:04:41 -17.565378 0.034774 BFGS: 310 16:04:41 -17.551896 0.035589 BFGS: 311 16:04:41 -17.543767 0.036029 BFGS: 312 16:04:41 -17.536234 0.036390 BFGS: 313 16:04:41 -17.534604 0.036407 BFGS: 314 16:04:41 -17.536080 0.036210 BFGS: 315 16:04:41 -17.538332 0.036031 BFGS: 316 16:04:41 -17.542433 0.035724 BFGS: 317 16:04:41 -17.542965 0.035686 BFGS: 318 16:04:41 -17.547875 0.035320 BFGS: 319 16:04:41 -17.552681 0.034907 BFGS: 320 16:04:41 -17.560650 0.034038 BFGS: 321 16:04:41 -17.568167 0.032739 BFGS: 322 16:04:41 -17.571405 0.031066 BFGS: 323 16:04:41 -17.567321 0.028757 BFGS: 324 16:04:41 -17.548842 0.025214 BFGS: 325 16:04:41 -17.510474 0.020752 BFGS: 326 16:04:41 -17.462226 0.016751 BFGS: 327 16:04:41 -17.406000 0.013135 BFGS: 328 16:04:41 -17.347995 0.010544 BFGS: 329 16:04:41 -17.302025 0.009390 BFGS: 330 16:04:41 -17.261947 0.008227 BFGS: 331 16:04:41 -17.225239 0.007067 BFGS: 332 16:04:41 -17.190643 0.005913 BFGS: 333 16:04:41 -17.157459 0.004768 BFGS: 334 16:04:41 -17.125280 0.003633 BFGS: 335 16:04:42 -17.093865 0.002509 BFGS: 336 16:04:42 -17.063088 0.001396 BFGS: 337 16:04:42 -17.032955 0.000294 BFGS: 338 16:04:42 -17.026127 0.000030 BFGS: 339 16:04:42 -17.025998 0.000017 BFGS: 340 16:04:42 -17.025959 0.000002 BFGS: 341 16:04:42 -17.025961 0.000001 BFGS: 342 16:04:42 -17.025961 0.000000 BFGS: 343 16:04:42 -17.025961 0.000000 BFGS: 344 16:04:42 -17.025961 0.000000 BFGS: 345 16:04:42 -17.025961 0.000000 BFGS: 346 16:04:42 -17.025961 0.000000 BFGS: 347 16:04:42 -17.025961 0.000000 Minimization converged after 347 steps. Maximum force component: 1.9217679335344002e-09 eV/Angstrom Maximum stress component: 2.5245711367157582e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.08691017e-30 2.19407387e-31 5.84517129e-01] [0.00000000e+00 7.44511949e-17 4.15482871e-01] [6.66666667e-01 3.33333333e-01 9.17850462e-01] [6.66666667e-01 3.33333333e-01 7.48816205e-01] [3.33333333e-01 6.66666667e-01 2.51183795e-01] [3.33333333e-01 6.66666667e-01 8.21495379e-02]] cellpar = Cell([[7.265351068135818, 7.399578580104565e-17, 2.561763298807261e-15], [-3.632675534067909, 6.291978592418009, 1.356805057328731e-17], [8.760276582255091e-15, 2.0494878760537597e-15, 38.59401537547097]]) forces = [[-6.44597074e-24 1.05452525e-24 -1.92176793e-09] [ 6.77984616e-24 -2.78939282e-24 1.92176793e-09] [-7.44759700e-24 3.94597120e-24 -1.92176793e-09] [ 1.10396403e-24 -1.05452525e-24 1.92176793e-09] [-3.44109197e-24 1.63281444e-24 -1.92176793e-09] [ 4.77659364e-24 -3.94597120e-24 1.92176793e-09]] stress = [ 2.52457114e-11 2.52457114e-11 1.23925384e-11 -3.90198905e-27 -1.01205031e-26 2.02470598e-27] energy per atom = -2.8376601900885454 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0