element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 09:47:37 -25.442680 11.979512 BFGS: 1 09:47:37 -35.407478 7.756191 BFGS: 2 09:47:37 -39.969879 3.409993 BFGS: 3 09:47:37 -42.238695 4.099151 BFGS: 4 09:47:37 -43.696507 4.038276 BFGS: 5 09:47:37 -44.941996 3.363471 BFGS: 6 09:47:37 -45.774955 3.033773 BFGS: 7 09:47:37 -46.430234 2.944375 BFGS: 8 09:47:37 -46.995500 2.862781 BFGS: 9 09:47:37 -47.503359 2.796662 BFGS: 10 09:47:37 -47.970839 2.739344 BFGS: 11 09:47:37 -48.411879 2.682663 BFGS: 12 09:47:37 -48.843261 2.616887 BFGS: 13 09:47:37 -49.283783 2.521983 BFGS: 14 09:47:37 -49.805819 2.487188 BFGS: 15 09:47:37 -50.612612 2.806944 BFGS: 16 09:47:37 -51.717039 2.805560 BFGS: 17 09:47:37 -53.048670 2.392196 BFGS: 18 09:47:37 -53.982949 2.221709 BFGS: 19 09:47:37 -54.553380 2.261844 BFGS: 20 09:47:38 -54.980630 2.248935 BFGS: 21 09:47:38 -55.351607 2.224033 BFGS: 22 09:47:38 -55.688711 2.190308 BFGS: 23 09:47:38 -55.998410 2.157020 BFGS: 24 09:47:38 -56.289010 2.121728 BFGS: 25 09:47:38 -56.564289 2.088453 BFGS: 26 09:47:38 -56.829324 2.054436 BFGS: 27 09:47:38 -57.085972 2.022364 BFGS: 28 09:47:38 -57.336935 1.989908 BFGS: 29 09:47:38 -57.582798 1.959210 BFGS: 30 09:47:38 -57.825051 1.928288 BFGS: 31 09:47:38 -58.063743 1.898929 BFGS: 32 09:47:38 -58.299783 1.869413 BFGS: 33 09:47:38 -58.533005 1.841284 BFGS: 34 09:47:38 -58.764016 1.813038 BFGS: 35 09:47:38 -58.992580 1.787677 BFGS: 36 09:47:38 -59.219130 1.778899 BFGS: 37 09:47:38 -59.443420 1.769007 BFGS: 38 09:47:38 -59.665778 1.758162 BFGS: 39 09:47:38 -59.885973 1.746498 BFGS: 40 09:47:38 -60.104266 1.734128 BFGS: 41 09:47:38 -60.320453 1.721140 BFGS: 42 09:47:38 -60.534755 1.707597 BFGS: 43 09:47:38 -60.747001 1.693572 BFGS: 44 09:47:38 -60.957383 1.679113 BFGS: 45 09:47:38 -61.165762 1.664289 BFGS: 46 09:47:38 -61.372304 1.649136 BFGS: 47 09:47:38 -61.576892 1.633719 BFGS: 48 09:47:38 -61.779673 1.618064 BFGS: 49 09:47:38 -61.980552 1.602233 BFGS: 50 09:47:38 -62.179657 1.586248 BFGS: 51 09:47:38 -62.376908 1.570169 BFGS: 52 09:47:38 -62.572423 1.554008 BFGS: 53 09:47:38 -62.766136 1.537821 BFGS: 54 09:47:38 -62.958154 1.521612 BFGS: 55 09:47:38 -63.148423 1.505435 BFGS: 56 09:47:38 -63.337043 1.489288 BFGS: 57 09:47:38 -63.523970 1.473220 BFGS: 58 09:47:38 -63.709299 1.457226 BFGS: 59 09:47:38 -63.892996 1.441357 BFGS: 60 09:47:38 -64.075154 1.425602 BFGS: 61 09:47:38 -64.255749 1.410010 BFGS: 62 09:47:38 -64.434872 1.394561 BFGS: 63 09:47:38 -64.612506 1.379302 BFGS: 64 09:47:38 -64.788743 1.364207 BFGS: 65 09:47:38 -64.963570 1.349320 BFGS: 66 09:47:38 -65.137080 1.334610 BFGS: 67 09:47:38 -65.309264 1.320124 BFGS: 68 09:47:38 -65.480214 1.305822 BFGS: 69 09:47:38 -65.649924 1.291752 BFGS: 70 09:47:38 -65.818487 1.277867 BFGS: 71 09:47:38 -65.985897 1.264215 BFGS: 72 09:47:38 -66.152243 1.250618 BFGS: 73 09:47:38 -66.317432 1.236947 BFGS: 74 09:47:38 -66.481404 1.223121 BFGS: 75 09:47:38 -66.643967 1.209276 BFGS: 76 09:47:38 -66.805083 1.195420 BFGS: 77 09:47:38 -66.964640 1.181720 BFGS: 78 09:47:38 -67.122705 1.168140 BFGS: 79 09:47:38 -67.279244 1.154831 BFGS: 80 09:47:38 -67.434400 1.141702 BFGS: 81 09:47:38 -67.588175 1.128905 BFGS: 82 09:47:38 -67.740761 1.116300 BFGS: 83 09:47:38 -67.892169 1.104064 BFGS: 84 09:47:38 -68.042624 1.092006 BFGS: 85 09:47:38 -68.192016 1.080773 BFGS: 86 09:47:38 -68.340279 1.069628 BFGS: 87 09:47:38 -68.487436 1.058745 BFGS: 88 09:47:39 -68.633662 1.047943 BFGS: 89 09:47:39 -68.778900 1.037435 BFGS: 90 09:47:39 -68.923268 1.026938 BFGS: 91 09:47:39 -69.066577 1.016766 BFGS: 92 09:47:39 -69.208875 1.006523 BFGS: 93 09:47:39 -69.349856 0.996664 BFGS: 94 09:47:39 -69.489566 0.986637 BFGS: 95 09:47:39 -69.627699 0.977051 BFGS: 96 09:47:39 -69.764415 0.967164 BFGS: 97 09:47:39 -69.899513 0.957700 BFGS: 98 09:47:39 -70.033241 0.947796 BFGS: 99 09:47:39 -70.165425 0.938302 BFGS: 100 09:47:39 -70.296284 0.928391 BFGS: 101 09:47:39 -70.425666 0.918881 BFGS: 102 09:47:39 -70.553743 0.909019 BFGS: 103 09:47:39 -70.680272 0.898172 BFGS: 104 09:47:39 -70.804634 0.883340 BFGS: 105 09:47:39 -70.925890 0.866475 BFGS: 106 09:47:39 -71.044800 0.855892 BFGS: 107 09:47:39 -71.165507 0.864193 BFGS: 108 09:47:39 -71.288396 0.853755 BFGS: 109 09:47:39 -71.409432 0.843801 BFGS: 110 09:47:39 -71.528292 0.830720 BFGS: 111 09:47:39 -71.644186 0.813755 BFGS: 112 09:47:39 -71.756727 0.794215 BFGS: 113 09:47:39 -71.867057 0.784069 BFGS: 114 09:47:39 -71.980112 0.792763 BFGS: 115 09:47:39 -72.094451 0.785838 BFGS: 116 09:47:39 -72.207275 0.777588 BFGS: 117 09:47:39 -72.318672 0.769631 BFGS: 118 09:47:39 -72.428770 0.761381 BFGS: 119 09:47:39 -72.537534 0.753448 BFGS: 120 09:47:39 -72.645043 0.745346 BFGS: 121 09:47:39 -72.751277 0.737498 BFGS: 122 09:47:39 -72.856298 0.729558 BFGS: 123 09:47:39 -72.960097 0.721843 BFGS: 124 09:47:39 -73.062724 0.714087 BFGS: 125 09:47:39 -73.164177 0.706533 BFGS: 126 09:47:39 -73.264500 0.699112 BFGS: 127 09:47:39 -73.363696 0.694597 BFGS: 128 09:47:39 -73.461801 0.690109 BFGS: 129 09:47:39 -73.558822 0.685539 BFGS: 130 09:47:39 -73.654791 0.680974 BFGS: 131 09:47:39 -73.749714 0.676342 BFGS: 132 09:47:39 -73.843634 0.671785 BFGS: 133 09:47:39 -73.936628 0.667323 BFGS: 134 09:47:39 -74.028832 0.662822 BFGS: 135 09:47:39 -74.120293 0.657733 BFGS: 136 09:47:39 -74.210730 0.651053 BFGS: 137 09:47:39 -74.299765 0.646083 BFGS: 138 09:47:39 -74.387843 0.641455 BFGS: 139 09:47:39 -74.475720 0.636960 BFGS: 140 09:47:39 -74.566680 0.669742 BFGS: 141 09:47:39 -74.668856 0.748123 BFGS: 142 09:47:39 -74.788206 0.718421 BFGS: 143 09:47:39 -74.894067 0.726218 BFGS: 144 09:47:39 -75.034313 0.919649 BFGS: 145 09:47:39 -75.171465 0.677165 BFGS: 146 09:47:39 -75.258294 0.700581 BFGS: 147 09:47:39 -75.341909 0.709882 BFGS: 148 09:47:39 -75.423843 0.701605 BFGS: 149 09:47:39 -75.504687 0.691320 BFGS: 150 09:47:39 -75.584491 0.680986 BFGS: 151 09:47:39 -75.663298 0.670807 BFGS: 152 09:47:39 -75.741148 0.660793 BFGS: 153 09:47:39 -75.818075 0.650933 BFGS: 154 09:47:39 -75.894109 0.641212 BFGS: 155 09:47:39 -75.969280 0.631615 BFGS: 156 09:47:39 -76.043612 0.622131 BFGS: 157 09:47:39 -76.117130 0.612750 BFGS: 158 09:47:39 -76.189857 0.603465 BFGS: 159 09:47:39 -76.261817 0.594262 BFGS: 160 09:47:39 -76.333031 0.585124 BFGS: 161 09:47:40 -76.403521 0.576043 BFGS: 162 09:47:40 -76.473310 0.567011 BFGS: 163 09:47:40 -76.542422 0.558023 BFGS: 164 09:47:40 -76.610879 0.549071 BFGS: 165 09:47:40 -76.678707 0.540153 BFGS: 166 09:47:40 -76.745931 0.531263 BFGS: 167 09:47:40 -76.812577 0.522403 BFGS: 168 09:47:40 -76.878672 0.513572 BFGS: 169 09:47:40 -76.944245 0.504778 BFGS: 170 09:47:40 -77.009323 0.496032 BFGS: 171 09:47:40 -77.073930 0.487352 BFGS: 172 09:47:40 -77.138088 0.478767 BFGS: 173 09:47:40 -77.201816 0.470319 BFGS: 174 09:47:40 -77.265123 0.462063 BFGS: 175 09:47:40 -77.328004 0.454074 BFGS: 176 09:47:40 -77.390437 0.446453 BFGS: 177 09:47:40 -77.452377 0.439301 BFGS: 178 09:47:40 -77.513759 0.432699 BFGS: 179 09:47:40 -77.574514 0.426661 BFGS: 180 09:47:40 -77.634589 0.421123 BFGS: 181 09:47:40 -77.693962 0.415947 BFGS: 182 09:47:40 -77.752629 0.410928 BFGS: 183 09:47:40 -77.810589 0.406002 BFGS: 184 09:47:40 -77.867839 0.401166 BFGS: 185 09:47:40 -77.924379 0.396412 BFGS: 186 09:47:40 -77.980214 0.391732 BFGS: 187 09:47:40 -78.035522 0.387161 BFGS: 188 09:47:40 -78.090984 0.383009 BFGS: 189 09:47:40 -78.147841 0.404671 BFGS: 190 09:47:40 -78.207720 0.457971 BFGS: 191 09:47:40 -78.271862 0.523250 BFGS: 192 09:47:40 -78.339358 0.573529 BFGS: 193 09:47:40 -78.407280 0.553855 BFGS: 194 09:47:40 -78.467670 0.386949 BFGS: 195 09:47:40 -78.517290 0.385392 BFGS: 196 09:47:40 -78.569157 0.401939 BFGS: 197 09:47:40 -78.627926 0.531885 BFGS: 198 09:47:41 -78.702511 0.749054 BFGS: 199 09:47:41 -78.809496 0.907503 BFGS: 200 09:47:41 -78.874892 0.498830 BFGS: 201 09:47:41 -78.910728 0.637689 BFGS: 202 09:47:41 -78.956787 0.958058 BFGS: 203 09:47:41 -79.002985 1.141495 BFGS: 204 09:47:41 -79.049607 1.260707 BFGS: 205 09:47:41 -79.095668 1.336411 BFGS: 206 09:47:41 -79.139650 1.367120 BFGS: 207 09:47:41 -79.184228 1.342141 BFGS: 208 09:47:42 -79.227691 1.323145 BFGS: 209 09:47:42 -79.270289 1.302424 BFGS: 210 09:47:42 -79.312285 1.283463 BFGS: 211 09:47:42 -79.354054 1.269320 BFGS: 212 09:47:42 -79.396340 1.257631 BFGS: 213 09:47:42 -79.440212 1.241684 BFGS: 214 09:47:42 -79.486516 1.217817 BFGS: 215 09:47:42 -79.535611 1.185675 BFGS: 216 09:47:42 -79.586215 1.149264 BFGS: 217 09:47:42 -79.635672 1.117497 BFGS: 218 09:47:42 -79.681058 1.079004 BFGS: 219 09:47:42 -79.720145 0.979545 BFGS: 220 09:47:42 -79.759941 0.847273 BFGS: 221 09:47:43 -79.805268 0.748160 BFGS: 222 09:47:43 -79.871607 0.796009 BFGS: 223 09:47:43 -79.957108 1.001647 BFGS: 224 09:47:43 -80.001333 0.430594 BFGS: 225 09:47:43 -80.034769 0.372281 BFGS: 226 09:47:43 -80.052283 0.714649 BFGS: 227 09:47:43 -80.069291 0.925808 BFGS: 228 09:47:43 -80.087527 1.003323 BFGS: 229 09:47:43 -80.106667 1.020611 BFGS: 230 09:47:43 -80.126337 1.011559 BFGS: 231 09:47:43 -80.146351 0.991916 BFGS: 232 09:47:43 -80.166631 0.968549 BFGS: 233 09:47:43 -80.187142 0.944277 BFGS: 234 09:47:43 -80.207858 0.920175 BFGS: 235 09:47:43 -80.228755 0.896595 BFGS: 236 09:47:44 -80.249809 0.873607 BFGS: 237 09:47:44 -80.270995 0.852463 BFGS: 238 09:47:44 -80.292288 0.846176 BFGS: 239 09:47:44 -80.313665 0.839347 BFGS: 240 09:47:44 -80.335095 0.832106 BFGS: 241 09:47:44 -80.356532 0.823904 BFGS: 242 09:47:44 -80.377956 0.814761 BFGS: 243 09:47:44 -80.399338 0.805164 BFGS: 244 09:47:44 -80.420658 0.795149 BFGS: 245 09:47:44 -80.441895 0.784767 BFGS: 246 09:47:44 -80.463028 0.774059 BFGS: 247 09:47:44 -80.484042 0.763059 BFGS: 248 09:47:44 -80.504920 0.751799 BFGS: 249 09:47:44 -80.525648 0.740308 BFGS: 250 09:47:44 -80.546210 0.728612 BFGS: 251 09:47:44 -80.566597 0.716735 BFGS: 252 09:47:44 -80.586795 0.704697 BFGS: 253 09:47:45 -80.606796 0.692521 BFGS: 254 09:47:45 -80.626590 0.680225 BFGS: 255 09:47:45 -80.646171 0.667827 BFGS: 256 09:47:45 -80.665530 0.655345 BFGS: 257 09:47:45 -80.684662 0.642794 BFGS: 258 09:47:45 -80.703562 0.635431 BFGS: 259 09:47:45 -80.722226 0.630372 BFGS: 260 09:47:45 -80.740651 0.625072 BFGS: 261 09:47:45 -80.752184 0.745999 BFGS: 262 09:47:45 -80.772589 0.755919 BFGS: 263 09:47:45 -80.793260 0.757826 BFGS: 264 09:47:45 -80.813322 0.752810 BFGS: 265 09:47:45 -80.832753 0.746762 BFGS: 266 09:47:45 -80.851616 0.739843 BFGS: 267 09:47:45 -80.870009 0.729137 BFGS: 268 09:47:45 -80.888205 0.700932 BFGS: 269 09:47:45 -80.909301 0.621316 BFGS: 270 09:47:45 -80.938664 0.485108 BFGS: 271 09:47:46 -80.983463 0.465788 BFGS: 272 09:47:46 -81.003023 0.825320 BFGS: 273 09:47:46 -81.040818 0.373805 BFGS: 274 09:47:46 -81.064936 0.364408 BFGS: 275 09:47:46 -81.085688 0.295910 BFGS: 276 09:47:46 -81.104177 0.304757 BFGS: 277 09:47:46 -81.121473 0.336676 BFGS: 278 09:47:46 -81.138091 0.364433 BFGS: 279 09:47:46 -81.153407 0.386645 BFGS: 280 09:47:46 -81.164646 0.389441 BFGS: 281 09:47:46 -81.173185 0.334015 BFGS: 282 09:47:46 -81.181207 0.358811 BFGS: 283 09:47:46 -81.188908 0.384369 BFGS: 284 09:47:46 -81.196403 0.408311 BFGS: 285 09:47:46 -81.203772 0.430300 BFGS: 286 09:47:46 -81.211071 0.450280 BFGS: 287 09:47:46 -81.218337 0.468309 BFGS: 288 09:47:46 -81.225596 0.484494 BFGS: 289 09:47:47 -81.232864 0.498962 BFGS: 290 09:47:47 -81.240152 0.511843 BFGS: 291 09:47:47 -81.247463 0.523263 BFGS: 292 09:47:47 -81.254800 0.533340 BFGS: 293 09:47:47 -81.262154 0.542181 BFGS: 294 09:47:47 -81.269329 0.549681 BFGS: 295 09:47:47 -81.275996 0.553735 BFGS: 296 09:47:47 -81.282335 0.548633 BFGS: 297 09:47:47 -81.290282 0.524772 BFGS: 298 09:47:47 -81.302150 0.478058 BFGS: 299 09:47:47 -81.317691 0.415412 BFGS: 300 09:47:47 -81.334404 0.352103 BFGS: 301 09:47:47 -81.349704 0.307254 BFGS: 302 09:47:47 -81.362836 0.289396 BFGS: 303 09:47:47 -81.374153 0.292615 BFGS: 304 09:47:47 -81.384261 0.305861 BFGS: 305 09:47:47 -81.393641 0.321343 BFGS: 306 09:47:47 -81.402597 0.335455 BFGS: 307 09:47:48 -81.411299 0.347022 BFGS: 308 09:47:48 -81.419834 0.355948 BFGS: 309 09:47:48 -81.428246 0.362533 BFGS: 310 09:47:48 -81.436553 0.367176 BFGS: 311 09:47:48 -81.444755 0.370258 BFGS: 312 09:47:48 -81.452852 0.372111 BFGS: 313 09:47:48 -81.460843 0.373002 BFGS: 314 09:47:48 -81.468724 0.373140 BFGS: 315 09:47:48 -81.476491 0.372682 BFGS: 316 09:47:48 -81.484143 0.371746 BFGS: 317 09:47:48 -81.491677 0.370417 BFGS: 318 09:47:48 -81.499091 0.368754 BFGS: 319 09:47:48 -81.506386 0.366799 BFGS: 320 09:47:48 -81.513560 0.364579 BFGS: 321 09:47:48 -81.520614 0.362114 BFGS: 322 09:47:48 -81.527547 0.359415 BFGS: 323 09:47:48 -81.534361 0.356491 BFGS: 324 09:47:49 -81.541055 0.353346 BFGS: 325 09:47:49 -81.547631 0.349986 BFGS: 326 09:47:49 -81.554088 0.346414 BFGS: 327 09:47:49 -81.560428 0.342635 BFGS: 328 09:47:49 -81.566650 0.338654 BFGS: 329 09:47:49 -81.572757 0.334475 BFGS: 330 09:47:49 -81.578750 0.330104 BFGS: 331 09:47:49 -81.584633 0.325681 BFGS: 332 09:47:49 -81.590410 0.321669 BFGS: 333 09:47:49 -81.596293 0.317650 BFGS: 334 09:47:49 -81.602911 0.310887 BFGS: 335 09:47:49 -81.610422 0.300157 BFGS: 336 09:47:49 -81.616554 0.289695 BFGS: 337 09:47:49 -81.620702 0.295054 BFGS: 338 09:47:49 -81.626943 0.255945 BFGS: 339 09:47:49 -81.639758 0.209679 BFGS: 340 09:47:49 -81.641365 0.200548 BFGS: 341 09:47:49 -81.649813 0.396451 BFGS: 342 09:47:50 -81.652903 0.435068 BFGS: 343 09:47:50 -81.659590 0.399715 BFGS: 344 09:47:50 -81.666268 0.380720 BFGS: 345 09:47:50 -81.672552 0.438839 BFGS: 346 09:47:50 -81.677271 0.492174 BFGS: 347 09:47:50 -81.679482 0.579983 BFGS: 348 09:47:50 -81.680906 0.606721 BFGS: 349 09:47:50 -81.682400 0.577151 BFGS: 350 09:47:50 -81.684348 0.550018 BFGS: 351 09:47:50 -81.686980 0.512884 BFGS: 352 09:47:50 -81.692962 0.418439 BFGS: 353 09:47:50 -81.700603 0.294935 BFGS: 354 09:47:50 -81.708225 0.137111 BFGS: 355 09:47:50 -81.714652 0.126275 BFGS: 356 09:47:50 -81.718444 0.155001 BFGS: 357 09:47:50 -81.721916 0.156716 BFGS: 358 09:47:50 -81.719849 0.312574 BFGS: 359 09:47:50 -81.734645 0.302314 BFGS: 360 09:47:50 -81.787223 0.425160 BFGS: 361 09:47:51 -81.789130 0.382253 BFGS: 362 09:47:51 -81.807939 0.314272 BFGS: 363 09:47:51 -81.810793 0.146664 BFGS: 364 09:47:51 -81.812613 0.091478 BFGS: 365 09:47:51 -81.813760 0.043928 BFGS: 366 09:47:51 -81.814019 0.044175 BFGS: 367 09:47:51 -81.815446 0.090762 BFGS: 368 09:47:51 -81.816732 0.129740 BFGS: 369 09:47:51 -81.817159 0.144531 BFGS: 370 09:47:51 -81.818061 0.082391 BFGS: 371 09:47:52 -81.818626 0.034544 BFGS: 372 09:47:52 -81.818843 0.035136 BFGS: 373 09:47:52 -81.818955 0.036031 BFGS: 374 09:47:52 -81.819488 0.076087 BFGS: 375 09:47:52 -81.820521 0.148718 BFGS: 376 09:47:52 -81.822302 0.210131 BFGS: 377 09:47:52 -81.824272 0.238595 BFGS: 378 09:47:52 -81.826992 0.232500 BFGS: 379 09:47:52 -81.829930 0.205672 BFGS: 380 09:47:52 -81.833122 0.164777 BFGS: 381 09:47:52 -81.836046 0.146617 BFGS: 382 09:47:52 -81.838900 0.118042 BFGS: 383 09:47:52 -81.841544 0.161326 BFGS: 384 09:47:53 -81.843975 0.217793 BFGS: 385 09:47:53 -81.845879 0.338214 BFGS: 386 09:47:53 -81.847299 0.435077 BFGS: 387 09:47:53 -81.847987 0.486909 BFGS: 388 09:47:53 -81.848899 0.433542 BFGS: 389 09:47:53 -81.850503 0.583865 BFGS: 390 09:47:53 -81.852477 0.619133 BFGS: 391 09:47:53 -81.854663 0.625116 BFGS: 392 09:47:53 -81.857011 0.613264 BFGS: 393 09:47:53 -81.859349 0.590727 BFGS: 394 09:47:53 -81.861751 0.564025 BFGS: 395 09:47:54 -81.863961 0.533354 BFGS: 396 09:47:54 -81.866339 0.503364 BFGS: 397 09:47:54 -81.868279 0.472095 BFGS: 398 09:47:54 -81.870055 0.434485 BFGS: 399 09:47:54 -81.871376 0.330626 BFGS: 400 09:47:54 -81.872434 0.164207 BFGS: 401 09:47:54 -81.872776 0.155466 BFGS: 402 09:47:54 -81.873033 0.108867 BFGS: 403 09:47:54 -81.873278 0.115027 BFGS: 404 09:47:55 -81.874366 0.133725 BFGS: 405 09:47:55 -81.875889 0.162356 BFGS: 406 09:47:55 -81.877663 0.173654 BFGS: 407 09:47:55 -81.879763 0.165386 BFGS: 408 09:47:55 -81.882013 0.152751 BFGS: 409 09:47:55 -81.884094 0.133652 BFGS: 410 09:47:55 -81.886063 0.111837 BFGS: 411 09:47:55 -81.887373 0.142728 BFGS: 412 09:47:55 -81.889170 0.047581 BFGS: 413 09:47:55 -81.890014 0.152358 BFGS: 414 09:47:55 -81.890967 0.159149 BFGS: 415 09:47:55 -81.892184 0.104294 BFGS: 416 09:47:56 -81.892685 0.138382 BFGS: 417 09:47:56 -81.893264 0.057455 BFGS: 418 09:47:56 -81.893375 0.130207 BFGS: 419 09:47:56 -81.893600 0.020784 BFGS: 420 09:47:56 -81.893702 0.015327 BFGS: 421 09:47:56 -81.893772 0.032395 BFGS: 422 09:47:56 -81.893791 0.027211 BFGS: 423 09:47:56 -81.893801 0.018469 BFGS: 424 09:47:56 -81.893811 0.018648 BFGS: 425 09:47:56 -81.893828 0.021265 BFGS: 426 09:47:57 -81.893865 0.026186 BFGS: 427 09:47:57 -81.893949 0.032307 BFGS: 428 09:47:57 -81.894156 0.035576 BFGS: 429 09:47:57 -81.894530 0.048882 BFGS: 430 09:47:57 -81.894903 0.023902 BFGS: 431 09:47:57 -81.895447 0.036666 BFGS: 432 09:47:57 -81.896064 0.032753 BFGS: 433 09:47:57 -81.896860 0.045683 BFGS: 434 09:47:57 -81.897607 0.037915 BFGS: 435 09:47:58 -81.898601 0.047128 BFGS: 436 09:47:58 -81.899495 0.052094 BFGS: 437 09:47:58 -81.900693 0.059548 BFGS: 438 09:47:58 -81.901742 0.119590 BFGS: 439 09:47:58 -81.902356 0.045104 BFGS: 440 09:47:58 -81.902267 0.125975 BFGS: 441 09:47:58 -81.902505 0.027044 BFGS: 442 09:47:58 -81.902544 0.017136 BFGS: 443 09:47:58 -81.902577 0.011300 BFGS: 444 09:47:58 -81.902581 0.011002 BFGS: 445 09:47:59 -81.902594 0.007354 BFGS: 446 09:47:59 -81.902603 0.009540 BFGS: 447 09:47:59 -81.902625 0.010114 BFGS: 448 09:47:59 -81.902644 0.013655 BFGS: 449 09:47:59 -81.902660 0.017039 BFGS: 450 09:47:59 -81.902673 0.016787 BFGS: 451 09:47:59 -81.902686 0.012743 BFGS: 452 09:47:59 -81.902698 0.008897 BFGS: 453 09:47:59 -81.902711 0.017647 BFGS: 454 09:47:59 -81.902732 0.031225 BFGS: 455 09:47:59 -81.902778 0.054234 BFGS: 456 09:47:59 -81.902895 0.088360 BFGS: 457 09:47:59 -81.903064 0.114585 BFGS: 458 09:48:00 -81.903261 0.132046 BFGS: 459 09:48:00 -81.903481 0.144390 BFGS: 460 09:48:00 -81.903720 0.153656 BFGS: 461 09:48:00 -81.903973 0.160759 BFGS: 462 09:48:00 -81.904239 0.166541 BFGS: 463 09:48:00 -81.904514 0.171025 BFGS: 464 09:48:00 -81.904803 0.175192 BFGS: 465 09:48:00 -81.905090 0.177855 BFGS: 466 09:48:00 -81.905399 0.181555 BFGS: 467 09:48:00 -81.905698 0.183426 BFGS: 468 09:48:00 -81.906014 0.185873 BFGS: 469 09:48:00 -81.906333 0.187621 BFGS: 470 09:48:00 -81.906660 0.189370 BFGS: 471 09:48:00 -81.906994 0.190841 BFGS: 472 09:48:01 -81.907336 0.192242 BFGS: 473 09:48:01 -81.907685 0.193503 BFGS: 474 09:48:01 -81.908041 0.194708 BFGS: 475 09:48:01 -81.908405 0.195837 BFGS: 476 09:48:01 -81.908776 0.196932 BFGS: 477 09:48:01 -81.909155 0.197983 BFGS: 478 09:48:01 -81.909541 0.199008 BFGS: 479 09:48:01 -81.909934 0.199996 BFGS: 480 09:48:01 -81.910332 0.200950 BFGS: 481 09:48:01 -81.910736 0.201849 BFGS: 482 09:48:01 -81.911144 0.202691 BFGS: 483 09:48:01 -81.911555 0.203448 BFGS: 484 09:48:01 -81.911969 0.204127 BFGS: 485 09:48:01 -81.912384 0.204683 BFGS: 486 09:48:01 -81.912800 0.205163 BFGS: 487 09:48:02 -81.913218 0.205456 BFGS: 488 09:48:02 -81.913631 0.205773 BFGS: 489 09:48:02 -81.914054 0.205648 BFGS: 490 09:48:02 -81.914460 0.205858 BFGS: 491 09:48:02 -81.914879 0.205565 BFGS: 492 09:48:02 -81.915288 0.205309 BFGS: 493 09:48:02 -81.915697 0.204871 BFGS: 494 09:48:02 -81.916102 0.204310 BFGS: 495 09:48:02 -81.916505 0.203634 BFGS: 496 09:48:02 -81.916903 0.202841 BFGS: 497 09:48:02 -81.917300 0.201954 BFGS: 498 09:48:02 -81.917692 0.200965 BFGS: 499 09:48:02 -81.918082 0.199901 BFGS: 500 09:48:02 -81.918468 0.198742 BFGS: 501 09:48:02 -81.918851 0.197526 BFGS: 502 09:48:02 -81.919229 0.196212 BFGS: 503 09:48:03 -81.919607 0.194873 BFGS: 504 09:48:03 -81.919977 0.193399 BFGS: 505 09:48:03 -81.920350 0.191986 BFGS: 506 09:48:03 -81.920710 0.190315 BFGS: 507 09:48:03 -81.921079 0.188865 BFGS: 508 09:48:03 -81.921433 0.187074 BFGS: 509 09:48:03 -81.921792 0.185439 BFGS: 510 09:48:03 -81.922142 0.183595 BFGS: 511 09:48:03 -81.922492 0.181792 BFGS: 512 09:48:03 -81.922836 0.179860 BFGS: 513 09:48:03 -81.923178 0.177926 BFGS: 514 09:48:03 -81.923515 0.175894 BFGS: 515 09:48:03 -81.923850 0.173846 BFGS: 516 09:48:04 -81.924180 0.171709 BFGS: 517 09:48:04 -81.924508 0.169556 BFGS: 518 09:48:04 -81.924831 0.167310 BFGS: 519 09:48:04 -81.925152 0.165056 BFGS: 520 09:48:04 -81.925468 0.162695 BFGS: 521 09:48:04 -81.925782 0.160350 BFGS: 522 09:48:04 -81.918921 0.367641 BFGS: 523 09:48:04 -81.926008 0.165716 BFGS: 524 09:48:04 -81.925962 0.176369 BFGS: 525 09:48:04 -81.926453 0.111928 BFGS: 526 09:48:04 -81.926690 0.107926 BFGS: 527 09:48:04 -81.926902 0.087374 BFGS: 528 09:48:04 -81.927091 0.051252 BFGS: 529 09:48:04 -81.926743 0.152896 BFGS: 530 09:48:05 -81.926939 0.078631 BFGS: 531 09:48:05 -81.927137 0.013441 BFGS: 532 09:48:05 -81.927181 0.020923 BFGS: 533 09:48:05 -81.927218 0.027135 BFGS: 534 09:48:05 -81.927260 0.045126 BFGS: 535 09:48:05 -81.927257 0.031278 BFGS: 536 09:48:05 -81.927273 0.027038 BFGS: 537 09:48:05 -81.921970 0.527592 BFGS: 538 09:48:05 -81.927286 0.019988 BFGS: 539 09:48:05 -81.927295 0.016577 BFGS: 540 09:48:05 -81.927273 0.052247 BFGS: 541 09:48:05 -81.927332 0.007646 BFGS: 542 09:48:05 -81.927349 0.006741 BFGS: 543 09:48:05 -81.926976 0.166230 BFGS: 544 09:48:05 -81.927362 0.006747 BFGS: 545 09:48:06 -81.927370 0.004950 BFGS: 546 09:48:06 -81.927369 0.022912 BFGS: 547 09:48:06 -81.927375 0.006878 BFGS: 548 09:48:06 -81.927377 0.004147 BFGS: 549 09:48:06 -81.927382 0.002158 BFGS: 550 09:48:06 -81.927382 0.003161 BFGS: 551 09:48:06 -81.927383 0.002693 BFGS: 552 09:48:06 -81.927383 0.004225 BFGS: 553 09:48:06 -81.927385 0.006482 BFGS: 554 09:48:06 -81.927388 0.009676 BFGS: 555 09:48:06 -81.927395 0.014365 BFGS: 556 09:48:06 -81.927416 0.021181 BFGS: 557 09:48:06 -81.927474 0.031836 BFGS: 558 09:48:06 -81.927565 0.056633 BFGS: 559 09:48:06 -81.927753 0.052947 BFGS: 560 09:48:06 -81.927954 0.007094 BFGS: 561 09:48:06 -81.927976 0.027581 BFGS: 562 09:48:06 -81.927991 0.006495 BFGS: 563 09:48:06 -81.927999 0.006764 BFGS: 564 09:48:06 -81.928004 0.006924 BFGS: 565 09:48:06 -81.928008 0.007035 BFGS: 566 09:48:06 -81.928018 0.007205 BFGS: 567 09:48:07 -81.928035 0.008639 BFGS: 568 09:48:07 -81.928061 0.009344 BFGS: 569 09:48:07 -81.928082 0.007981 BFGS: 570 09:48:07 -81.928082 0.007036 BFGS: 571 09:48:07 -81.928093 0.006876 BFGS: 572 09:48:07 -81.928097 0.006846 BFGS: 573 09:48:07 -81.928095 0.008522 BFGS: 574 09:48:07 -81.928104 0.006787 BFGS: 575 09:48:07 -81.928109 0.006777 BFGS: 576 09:48:07 -81.928201 0.021802 BFGS: 577 09:48:07 -81.928237 0.026393 BFGS: 578 09:48:07 -81.928119 0.032138 BFGS: 579 09:48:07 -81.928280 0.016024 BFGS: 580 09:48:07 -81.928295 0.009387 BFGS: 581 09:48:07 -81.928268 0.060008 BFGS: 582 09:48:07 -81.928313 0.006996 BFGS: 583 09:48:07 -81.928316 0.006896 BFGS: 584 09:48:07 -81.928322 0.006800 BFGS: 585 09:48:07 -81.928022 0.152246 BFGS: 586 09:48:07 -81.928324 0.006821 BFGS: 587 09:48:08 -81.928326 0.006834 BFGS: 588 09:48:08 -81.928312 0.044347 BFGS: 589 09:48:08 -81.928333 0.007047 BFGS: 590 09:48:08 -81.928337 0.006833 BFGS: 591 09:48:08 -81.928338 0.000738 BFGS: 592 09:48:08 -81.928338 0.000587 BFGS: 593 09:48:08 -81.928338 0.000274 BFGS: 594 09:48:08 -81.928338 0.000186 BFGS: 595 09:48:08 -81.928338 0.000091 BFGS: 596 09:48:08 -81.928338 0.000018 BFGS: 597 09:48:08 -81.928338 0.000008 BFGS: 598 09:48:08 -81.928338 0.000004 BFGS: 599 09:48:08 -81.928338 0.000001 BFGS: 600 09:48:08 -81.928338 0.000000 BFGS: 601 09:48:08 -81.928338 0.000000 BFGS: 602 09:48:08 -81.928338 0.000000 BFGS: 603 09:48:08 -81.928338 0.000000 Minimization converged after 603 steps. Maximum force component: 4.429939410783415e-09 eV/Angstrom Maximum stress component: 7.724655486571452e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.75 0.625 0.80999585] [0.75 0.375 0.30999585] [0.25 0.125 0.69000415] [0.25 0.875 0.19000415] [0.25 0.375 0.19000415] [0.25 0.625 0.69000415] [0.75 0.875 0.30999585] [0.75 0.125 0.80999585] [0.75 0.625 0.89422468] [0.75 0.375 0.39422468] [0.25 0.125 0.60577532] [0.25 0.875 0.10577532] [0.25 0.375 0.10577532] [0.25 0.625 0.60577532] [0.75 0.875 0.39422468] [0.75 0.125 0.89422468] [0.75 0.625 0.97845351] [0.75 0.375 0.47845351] [0.25 0.125 0.52154649] [0.25 0.875 0.02154649] [0.25 0.375 0.02154649] [0.25 0.625 0.52154649] [0.75 0.875 0.47845351] [0.75 0.125 0.97845351]] cellpar = Cell([[11.62105491724842, 1.1454953737619965e-34, 0.0], [-1.2505580467138483e-34, 10.99994646688935, 0.0], [0.0, 0.0, 14.076672327309456]]) forces = [[-1.29801865e-10 -3.72357927e-10 4.15365641e-09] [ 1.29801865e-10 3.72357927e-10 4.15365641e-09] [ 1.29801865e-10 -3.72357927e-10 -4.15365641e-09] [-1.29801865e-10 3.72357927e-10 -4.15365641e-09] [ 1.29801865e-10 3.72357927e-10 -4.15365641e-09] [-1.29801865e-10 -3.72357927e-10 -4.15365641e-09] [-1.29801865e-10 3.72357927e-10 4.15365641e-09] [ 1.29801865e-10 -3.72357927e-10 4.15365641e-09] [ 2.31701187e-10 5.73063224e-10 2.76283038e-10] [-2.31701187e-10 -5.73063224e-10 2.76283038e-10] [-2.31701187e-10 5.73063224e-10 -2.76283038e-10] [ 2.31701187e-10 -5.73063224e-10 -2.76283038e-10] [-2.31701187e-10 -5.73063224e-10 -2.76283038e-10] [ 2.31701187e-10 5.73063224e-10 -2.76283038e-10] [ 2.31701187e-10 -5.73063224e-10 2.76283038e-10] [-2.31701187e-10 5.73063224e-10 2.76283038e-10] [-8.97462699e-11 -4.96643236e-10 -4.42993941e-09] [ 8.97462699e-11 4.96643236e-10 -4.42993941e-09] [ 8.97462699e-11 -4.96643236e-10 4.42993941e-09] [-8.97462699e-11 4.96643236e-10 4.42993941e-09] [ 8.97462699e-11 4.96643236e-10 4.42993941e-09] [-8.97462699e-11 -4.96643236e-10 4.42993941e-09] [-8.97462699e-11 4.96643236e-10 -4.42993941e-09] [ 8.97462699e-11 -4.96643236e-10 -4.42993941e-09]] stress = [ 2.61030995e-22 -7.72465549e-11 3.21477741e-11 0.00000000e+00 0.00000000e+00 -4.70819428e-38] energy per atom = -3.41368076095895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_oC12_63_3c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.