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_002 ==== 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 17:04:04 -25.442680 11.9795 BFGS: 1 17:04:04 -35.407478 7.7562 BFGS: 2 17:04:04 -39.969879 3.4100 BFGS: 3 17:04:04 -42.238695 4.0992 BFGS: 4 17:04:04 -43.696507 4.0383 BFGS: 5 17:04:04 -44.941996 3.3635 BFGS: 6 17:04:04 -45.774955 3.0338 BFGS: 7 17:04:05 -46.430234 2.9444 BFGS: 8 17:04:05 -46.995500 2.8628 BFGS: 9 17:04:05 -47.503359 2.7967 BFGS: 10 17:04:05 -47.970839 2.7393 BFGS: 11 17:04:05 -48.411879 2.6827 BFGS: 12 17:04:05 -48.843261 2.6169 BFGS: 13 17:04:05 -49.283783 2.5220 BFGS: 14 17:04:05 -49.805819 2.4872 BFGS: 15 17:04:05 -50.612612 2.8069 BFGS: 16 17:04:05 -51.717039 2.8056 BFGS: 17 17:04:05 -53.048670 2.3922 BFGS: 18 17:04:05 -53.982949 2.2217 BFGS: 19 17:04:05 -54.553380 2.2618 BFGS: 20 17:04:05 -54.980630 2.2489 BFGS: 21 17:04:05 -55.351607 2.2240 BFGS: 22 17:04:05 -55.688711 2.1903 BFGS: 23 17:04:05 -55.998410 2.1570 BFGS: 24 17:04:05 -56.289010 2.1217 BFGS: 25 17:04:05 -56.564289 2.0885 BFGS: 26 17:04:05 -56.829324 2.0544 BFGS: 27 17:04:05 -57.085972 2.0224 BFGS: 28 17:04:05 -57.336935 1.9899 BFGS: 29 17:04:05 -57.582798 1.9592 BFGS: 30 17:04:05 -57.825051 1.9283 BFGS: 31 17:04:05 -58.063743 1.8989 BFGS: 32 17:04:05 -58.299783 1.8694 BFGS: 33 17:04:06 -58.533005 1.8413 BFGS: 34 17:04:06 -58.764016 1.8130 BFGS: 35 17:04:06 -58.992580 1.7877 BFGS: 36 17:04:06 -59.219130 1.7789 BFGS: 37 17:04:06 -59.443420 1.7690 BFGS: 38 17:04:06 -59.665778 1.7582 BFGS: 39 17:04:06 -59.885973 1.7465 BFGS: 40 17:04:06 -60.104266 1.7341 BFGS: 41 17:04:06 -60.320453 1.7211 BFGS: 42 17:04:06 -60.534755 1.7076 BFGS: 43 17:04:06 -60.747001 1.6936 BFGS: 44 17:04:06 -60.957383 1.6791 BFGS: 45 17:04:06 -61.165762 1.6643 BFGS: 46 17:04:06 -61.372304 1.6491 BFGS: 47 17:04:06 -61.576892 1.6337 BFGS: 48 17:04:06 -61.779673 1.6181 BFGS: 49 17:04:06 -61.980552 1.6022 BFGS: 50 17:04:06 -62.179657 1.5862 BFGS: 51 17:04:06 -62.376908 1.5702 BFGS: 52 17:04:06 -62.572423 1.5540 BFGS: 53 17:04:06 -62.766136 1.5378 BFGS: 54 17:04:06 -62.958154 1.5216 BFGS: 55 17:04:06 -63.148423 1.5054 BFGS: 56 17:04:06 -63.337043 1.4893 BFGS: 57 17:04:06 -63.523970 1.4732 BFGS: 58 17:04:06 -63.709299 1.4572 BFGS: 59 17:04:06 -63.892996 1.4414 BFGS: 60 17:04:06 -64.075154 1.4256 BFGS: 61 17:04:06 -64.255749 1.4100 BFGS: 62 17:04:06 -64.434872 1.3946 BFGS: 63 17:04:07 -64.612506 1.3793 BFGS: 64 17:04:07 -64.788743 1.3642 BFGS: 65 17:04:07 -64.963570 1.3493 BFGS: 66 17:04:07 -65.137080 1.3346 BFGS: 67 17:04:07 -65.309264 1.3201 BFGS: 68 17:04:07 -65.480214 1.3058 BFGS: 69 17:04:07 -65.649924 1.2918 BFGS: 70 17:04:07 -65.818487 1.2779 BFGS: 71 17:04:07 -65.985897 1.2642 BFGS: 72 17:04:07 -66.152243 1.2506 BFGS: 73 17:04:07 -66.317432 1.2369 BFGS: 74 17:04:07 -66.481404 1.2231 BFGS: 75 17:04:07 -66.643967 1.2093 BFGS: 76 17:04:07 -66.805083 1.1954 BFGS: 77 17:04:07 -66.964640 1.1817 BFGS: 78 17:04:07 -67.122705 1.1681 BFGS: 79 17:04:07 -67.279244 1.1548 BFGS: 80 17:04:07 -67.434400 1.1417 BFGS: 81 17:04:07 -67.588175 1.1289 BFGS: 82 17:04:07 -67.740761 1.1163 BFGS: 83 17:04:07 -67.892169 1.1041 BFGS: 84 17:04:07 -68.042624 1.0920 BFGS: 85 17:04:07 -68.192016 1.0808 BFGS: 86 17:04:07 -68.340279 1.0696 BFGS: 87 17:04:07 -68.487436 1.0587 BFGS: 88 17:04:07 -68.633662 1.0479 BFGS: 89 17:04:07 -68.778900 1.0374 BFGS: 90 17:04:07 -68.923268 1.0269 BFGS: 91 17:04:07 -69.066577 1.0168 BFGS: 92 17:04:07 -69.208875 1.0065 BFGS: 93 17:04:07 -69.349856 0.9967 BFGS: 94 17:04:07 -69.489566 0.9866 BFGS: 95 17:04:07 -69.627699 0.9771 BFGS: 96 17:04:08 -69.764415 0.9672 BFGS: 97 17:04:08 -69.899513 0.9577 BFGS: 98 17:04:08 -70.033241 0.9478 BFGS: 99 17:04:08 -70.165425 0.9383 BFGS: 100 17:04:08 -70.296284 0.9284 BFGS: 101 17:04:08 -70.425666 0.9189 BFGS: 102 17:04:08 -70.553743 0.9090 BFGS: 103 17:04:08 -70.680272 0.8982 BFGS: 104 17:04:08 -70.804634 0.8833 BFGS: 105 17:04:08 -70.925890 0.8665 BFGS: 106 17:04:08 -71.044800 0.8559 BFGS: 107 17:04:08 -71.165507 0.8642 BFGS: 108 17:04:08 -71.288396 0.8538 BFGS: 109 17:04:08 -71.409432 0.8438 BFGS: 110 17:04:08 -71.528292 0.8307 BFGS: 111 17:04:08 -71.644186 0.8138 BFGS: 112 17:04:08 -71.756727 0.7942 BFGS: 113 17:04:08 -71.867057 0.7841 BFGS: 114 17:04:08 -71.980112 0.7928 BFGS: 115 17:04:08 -72.094451 0.7858 BFGS: 116 17:04:08 -72.207275 0.7776 BFGS: 117 17:04:08 -72.318672 0.7696 BFGS: 118 17:04:08 -72.428770 0.7614 BFGS: 119 17:04:08 -72.537534 0.7534 BFGS: 120 17:04:08 -72.645043 0.7453 BFGS: 121 17:04:08 -72.751277 0.7375 BFGS: 122 17:04:08 -72.856298 0.7296 BFGS: 123 17:04:08 -72.960097 0.7218 BFGS: 124 17:04:08 -73.062724 0.7141 BFGS: 125 17:04:08 -73.164177 0.7065 BFGS: 126 17:04:08 -73.264500 0.6991 BFGS: 127 17:04:08 -73.363696 0.6946 BFGS: 128 17:04:08 -73.461801 0.6901 BFGS: 129 17:04:08 -73.558822 0.6855 BFGS: 130 17:04:08 -73.654791 0.6810 BFGS: 131 17:04:08 -73.749714 0.6763 BFGS: 132 17:04:08 -73.843634 0.6718 BFGS: 133 17:04:08 -73.936628 0.6673 BFGS: 134 17:04:08 -74.028832 0.6628 BFGS: 135 17:04:08 -74.120293 0.6577 BFGS: 136 17:04:08 -74.210730 0.6511 BFGS: 137 17:04:08 -74.299765 0.6461 BFGS: 138 17:04:08 -74.387843 0.6415 BFGS: 139 17:04:08 -74.475720 0.6370 BFGS: 140 17:04:08 -74.566680 0.6697 BFGS: 141 17:04:08 -74.668856 0.7481 BFGS: 142 17:04:08 -74.788206 0.7184 BFGS: 143 17:04:08 -74.894067 0.7262 BFGS: 144 17:04:08 -75.034313 0.9196 BFGS: 145 17:04:08 -75.171465 0.6772 BFGS: 146 17:04:08 -75.258294 0.7006 BFGS: 147 17:04:08 -75.341909 0.7099 BFGS: 148 17:04:08 -75.423843 0.7016 BFGS: 149 17:04:08 -75.504687 0.6913 BFGS: 150 17:04:08 -75.584491 0.6810 BFGS: 151 17:04:08 -75.663298 0.6708 BFGS: 152 17:04:08 -75.741148 0.6608 BFGS: 153 17:04:08 -75.818075 0.6509 BFGS: 154 17:04:08 -75.894109 0.6412 BFGS: 155 17:04:08 -75.969280 0.6316 BFGS: 156 17:04:08 -76.043612 0.6221 BFGS: 157 17:04:08 -76.117130 0.6127 BFGS: 158 17:04:08 -76.189857 0.6035 BFGS: 159 17:04:08 -76.261817 0.5943 BFGS: 160 17:04:08 -76.333031 0.5851 BFGS: 161 17:04:08 -76.403521 0.5760 BFGS: 162 17:04:08 -76.473310 0.5670 BFGS: 163 17:04:08 -76.542422 0.5580 BFGS: 164 17:04:08 -76.610879 0.5491 BFGS: 165 17:04:08 -76.678707 0.5402 BFGS: 166 17:04:08 -76.745931 0.5313 BFGS: 167 17:04:08 -76.812577 0.5224 BFGS: 168 17:04:08 -76.878672 0.5136 BFGS: 169 17:04:08 -76.944245 0.5048 BFGS: 170 17:04:08 -77.009323 0.4960 BFGS: 171 17:04:08 -77.073930 0.4874 BFGS: 172 17:04:08 -77.138088 0.4788 BFGS: 173 17:04:08 -77.201816 0.4703 BFGS: 174 17:04:08 -77.265123 0.4621 BFGS: 175 17:04:09 -77.328004 0.4541 BFGS: 176 17:04:09 -77.390437 0.4465 BFGS: 177 17:04:09 -77.452377 0.4393 BFGS: 178 17:04:09 -77.513759 0.4327 BFGS: 179 17:04:09 -77.574514 0.4267 BFGS: 180 17:04:09 -77.634589 0.4211 BFGS: 181 17:04:09 -77.693962 0.4159 BFGS: 182 17:04:09 -77.752629 0.4109 BFGS: 183 17:04:09 -77.810589 0.4060 BFGS: 184 17:04:09 -77.867839 0.4012 BFGS: 185 17:04:09 -77.924379 0.3964 BFGS: 186 17:04:09 -77.980214 0.3917 BFGS: 187 17:04:09 -78.035522 0.3872 BFGS: 188 17:04:09 -78.090984 0.3830 BFGS: 189 17:04:09 -78.147841 0.4047 BFGS: 190 17:04:09 -78.207720 0.4580 BFGS: 191 17:04:09 -78.271862 0.5232 BFGS: 192 17:04:09 -78.339358 0.5735 BFGS: 193 17:04:09 -78.407280 0.5539 BFGS: 194 17:04:09 -78.467670 0.3869 BFGS: 195 17:04:09 -78.517290 0.3854 BFGS: 196 17:04:09 -78.569157 0.4019 BFGS: 197 17:04:09 -78.627926 0.5319 BFGS: 198 17:04:09 -78.702511 0.7491 BFGS: 199 17:04:09 -78.809496 0.9075 BFGS: 200 17:04:09 -78.874892 0.4988 BFGS: 201 17:04:09 -78.910728 0.6377 BFGS: 202 17:04:09 -78.956787 0.9581 BFGS: 203 17:04:09 -79.002985 1.1415 BFGS: 204 17:04:09 -79.049607 1.2607 BFGS: 205 17:04:09 -79.095668 1.3364 BFGS: 206 17:04:09 -79.139650 1.3671 BFGS: 207 17:04:09 -79.184228 1.3421 BFGS: 208 17:04:09 -79.227691 1.3231 BFGS: 209 17:04:09 -79.270289 1.3024 BFGS: 210 17:04:09 -79.312285 1.2835 BFGS: 211 17:04:09 -79.354054 1.2693 BFGS: 212 17:04:09 -79.396340 1.2576 BFGS: 213 17:04:09 -79.440212 1.2417 BFGS: 214 17:04:09 -79.486516 1.2178 BFGS: 215 17:04:09 -79.535611 1.1857 BFGS: 216 17:04:09 -79.586215 1.1493 BFGS: 217 17:04:09 -79.635672 1.1175 BFGS: 218 17:04:09 -79.681058 1.0790 BFGS: 219 17:04:09 -79.720145 0.9795 BFGS: 220 17:04:09 -79.759941 0.8473 BFGS: 221 17:04:09 -79.805268 0.7482 BFGS: 222 17:04:09 -79.871607 0.7960 BFGS: 223 17:04:09 -79.957108 1.0016 BFGS: 224 17:04:09 -80.001333 0.4306 BFGS: 225 17:04:09 -80.034769 0.3723 BFGS: 226 17:04:09 -80.052283 0.7146 BFGS: 227 17:04:09 -80.069291 0.9258 BFGS: 228 17:04:09 -80.087527 1.0033 BFGS: 229 17:04:09 -80.106667 1.0206 BFGS: 230 17:04:09 -80.126337 1.0116 BFGS: 231 17:04:09 -80.146351 0.9919 BFGS: 232 17:04:09 -80.166631 0.9685 BFGS: 233 17:04:09 -80.187142 0.9443 BFGS: 234 17:04:09 -80.207858 0.9202 BFGS: 235 17:04:09 -80.228755 0.8966 BFGS: 236 17:04:09 -80.249809 0.8736 BFGS: 237 17:04:09 -80.270995 0.8525 BFGS: 238 17:04:09 -80.292288 0.8462 BFGS: 239 17:04:09 -80.313665 0.8393 BFGS: 240 17:04:09 -80.335095 0.8321 BFGS: 241 17:04:09 -80.356532 0.8239 BFGS: 242 17:04:09 -80.377956 0.8148 BFGS: 243 17:04:09 -80.399338 0.8052 BFGS: 244 17:04:09 -80.420658 0.7951 BFGS: 245 17:04:09 -80.441895 0.7848 BFGS: 246 17:04:09 -80.463028 0.7741 BFGS: 247 17:04:09 -80.484042 0.7631 BFGS: 248 17:04:09 -80.504920 0.7518 BFGS: 249 17:04:09 -80.525648 0.7403 BFGS: 250 17:04:09 -80.546210 0.7286 BFGS: 251 17:04:09 -80.566597 0.7167 BFGS: 252 17:04:09 -80.586795 0.7047 BFGS: 253 17:04:09 -80.606796 0.6925 BFGS: 254 17:04:09 -80.626590 0.6802 BFGS: 255 17:04:09 -80.646171 0.6678 BFGS: 256 17:04:09 -80.665530 0.6553 BFGS: 257 17:04:09 -80.684662 0.6428 BFGS: 258 17:04:09 -80.703562 0.6354 BFGS: 259 17:04:09 -80.722226 0.6304 BFGS: 260 17:04:09 -80.740651 0.6251 BFGS: 261 17:04:09 -80.752184 0.7460 BFGS: 262 17:04:09 -80.772589 0.7559 BFGS: 263 17:04:09 -80.793260 0.7578 BFGS: 264 17:04:09 -80.813322 0.7528 BFGS: 265 17:04:09 -80.832753 0.7468 BFGS: 266 17:04:09 -80.851616 0.7398 BFGS: 267 17:04:09 -80.870009 0.7291 BFGS: 268 17:04:09 -80.888205 0.7009 BFGS: 269 17:04:09 -80.909301 0.6213 BFGS: 270 17:04:09 -80.938664 0.4851 BFGS: 271 17:04:09 -80.983463 0.4658 BFGS: 272 17:04:09 -81.003023 0.8253 BFGS: 273 17:04:09 -81.040818 0.3738 BFGS: 274 17:04:09 -81.064936 0.3644 BFGS: 275 17:04:09 -81.085688 0.2959 BFGS: 276 17:04:09 -81.104177 0.3048 BFGS: 277 17:04:09 -81.121473 0.3367 BFGS: 278 17:04:09 -81.138091 0.3644 BFGS: 279 17:04:09 -81.153407 0.3866 BFGS: 280 17:04:09 -81.164646 0.3894 BFGS: 281 17:04:09 -81.173185 0.3340 BFGS: 282 17:04:09 -81.181207 0.3588 BFGS: 283 17:04:09 -81.188908 0.3844 BFGS: 284 17:04:09 -81.196403 0.4083 BFGS: 285 17:04:09 -81.203772 0.4303 BFGS: 286 17:04:09 -81.211071 0.4503 BFGS: 287 17:04:09 -81.218337 0.4683 BFGS: 288 17:04:09 -81.225596 0.4845 BFGS: 289 17:04:09 -81.232864 0.4990 BFGS: 290 17:04:09 -81.240152 0.5118 BFGS: 291 17:04:09 -81.247463 0.5233 BFGS: 292 17:04:09 -81.254800 0.5333 BFGS: 293 17:04:09 -81.262154 0.5422 BFGS: 294 17:04:09 -81.269329 0.5497 BFGS: 295 17:04:09 -81.275996 0.5537 BFGS: 296 17:04:09 -81.282335 0.5486 BFGS: 297 17:04:10 -81.290282 0.5248 BFGS: 298 17:04:10 -81.302150 0.4781 BFGS: 299 17:04:10 -81.317691 0.4154 BFGS: 300 17:04:10 -81.334404 0.3521 BFGS: 301 17:04:10 -81.349704 0.3073 BFGS: 302 17:04:10 -81.362836 0.2894 BFGS: 303 17:04:10 -81.374153 0.2926 BFGS: 304 17:04:10 -81.384261 0.3059 BFGS: 305 17:04:10 -81.393641 0.3213 BFGS: 306 17:04:10 -81.402597 0.3355 BFGS: 307 17:04:10 -81.411299 0.3470 BFGS: 308 17:04:10 -81.419834 0.3559 BFGS: 309 17:04:10 -81.428246 0.3625 BFGS: 310 17:04:10 -81.436553 0.3672 BFGS: 311 17:04:10 -81.444755 0.3703 BFGS: 312 17:04:10 -81.452852 0.3721 BFGS: 313 17:04:10 -81.460843 0.3730 BFGS: 314 17:04:10 -81.468724 0.3731 BFGS: 315 17:04:10 -81.476491 0.3727 BFGS: 316 17:04:10 -81.484143 0.3717 BFGS: 317 17:04:10 -81.491677 0.3704 BFGS: 318 17:04:10 -81.499091 0.3688 BFGS: 319 17:04:10 -81.506386 0.3668 BFGS: 320 17:04:10 -81.513560 0.3646 BFGS: 321 17:04:10 -81.520614 0.3621 BFGS: 322 17:04:10 -81.527547 0.3594 BFGS: 323 17:04:10 -81.534361 0.3565 BFGS: 324 17:04:10 -81.541055 0.3533 BFGS: 325 17:04:10 -81.547631 0.3500 BFGS: 326 17:04:10 -81.554088 0.3464 BFGS: 327 17:04:10 -81.560428 0.3426 BFGS: 328 17:04:10 -81.566650 0.3387 BFGS: 329 17:04:10 -81.572757 0.3345 BFGS: 330 17:04:10 -81.578750 0.3301 BFGS: 331 17:04:10 -81.584633 0.3257 BFGS: 332 17:04:10 -81.590410 0.3217 BFGS: 333 17:04:10 -81.596293 0.3177 BFGS: 334 17:04:10 -81.602911 0.3109 BFGS: 335 17:04:10 -81.610422 0.3002 BFGS: 336 17:04:10 -81.616554 0.2897 BFGS: 337 17:04:10 -81.620702 0.2951 BFGS: 338 17:04:10 -81.626943 0.2559 BFGS: 339 17:04:10 -81.639758 0.2097 BFGS: 340 17:04:10 -81.641365 0.2005 BFGS: 341 17:04:10 -81.649813 0.3965 BFGS: 342 17:04:10 -81.652903 0.4351 BFGS: 343 17:04:10 -81.659590 0.3997 BFGS: 344 17:04:10 -81.666268 0.3807 BFGS: 345 17:04:10 -81.672552 0.4388 BFGS: 346 17:04:10 -81.677271 0.4922 BFGS: 347 17:04:10 -81.679482 0.5800 BFGS: 348 17:04:10 -81.680906 0.6067 BFGS: 349 17:04:10 -81.682400 0.5772 BFGS: 350 17:04:10 -81.684348 0.5500 BFGS: 351 17:04:10 -81.686980 0.5129 BFGS: 352 17:04:10 -81.692962 0.4184 BFGS: 353 17:04:10 -81.700603 0.2949 BFGS: 354 17:04:10 -81.708225 0.1371 BFGS: 355 17:04:10 -81.714652 0.1263 BFGS: 356 17:04:10 -81.718444 0.1550 BFGS: 357 17:04:10 -81.721916 0.1567 BFGS: 358 17:04:10 -81.719849 0.3126 BFGS: 359 17:04:10 -81.734645 0.3023 BFGS: 360 17:04:10 -81.787223 0.4252 BFGS: 361 17:04:10 -81.789130 0.3823 BFGS: 362 17:04:10 -81.807939 0.3143 BFGS: 363 17:04:10 -81.810793 0.1467 BFGS: 364 17:04:10 -81.812613 0.0915 BFGS: 365 17:04:10 -81.813760 0.0439 BFGS: 366 17:04:10 -81.814019 0.0442 BFGS: 367 17:04:10 -81.815446 0.0908 BFGS: 368 17:04:10 -81.816732 0.1297 BFGS: 369 17:04:10 -81.817159 0.1445 BFGS: 370 17:04:10 -81.818061 0.0824 BFGS: 371 17:04:10 -81.818626 0.0345 BFGS: 372 17:04:10 -81.818843 0.0351 BFGS: 373 17:04:10 -81.818955 0.0360 BFGS: 374 17:04:10 -81.819488 0.0761 BFGS: 375 17:04:10 -81.820521 0.1487 BFGS: 376 17:04:10 -81.822302 0.2101 BFGS: 377 17:04:10 -81.824272 0.2386 BFGS: 378 17:04:10 -81.826992 0.2325 BFGS: 379 17:04:10 -81.829930 0.2057 BFGS: 380 17:04:10 -81.833122 0.1648 BFGS: 381 17:04:10 -81.836046 0.1466 BFGS: 382 17:04:10 -81.838900 0.1180 BFGS: 383 17:04:10 -81.841544 0.1613 BFGS: 384 17:04:10 -81.843975 0.2178 BFGS: 385 17:04:10 -81.845879 0.3382 BFGS: 386 17:04:10 -81.847299 0.4351 BFGS: 387 17:04:10 -81.847987 0.4869 BFGS: 388 17:04:10 -81.848899 0.4335 BFGS: 389 17:04:10 -81.850503 0.5839 BFGS: 390 17:04:10 -81.852477 0.6191 BFGS: 391 17:04:10 -81.854663 0.6251 BFGS: 392 17:04:10 -81.857011 0.6133 BFGS: 393 17:04:10 -81.859349 0.5907 BFGS: 394 17:04:10 -81.861751 0.5640 BFGS: 395 17:04:10 -81.863961 0.5334 BFGS: 396 17:04:10 -81.866339 0.5034 BFGS: 397 17:04:10 -81.868279 0.4721 BFGS: 398 17:04:10 -81.870055 0.4345 BFGS: 399 17:04:10 -81.871376 0.3306 BFGS: 400 17:04:10 -81.872434 0.1642 BFGS: 401 17:04:10 -81.872776 0.1555 BFGS: 402 17:04:10 -81.873033 0.1089 BFGS: 403 17:04:10 -81.873278 0.1150 BFGS: 404 17:04:10 -81.874366 0.1337 BFGS: 405 17:04:10 -81.875889 0.1624 BFGS: 406 17:04:11 -81.877663 0.1737 BFGS: 407 17:04:11 -81.879763 0.1654 BFGS: 408 17:04:11 -81.882013 0.1528 BFGS: 409 17:04:11 -81.884094 0.1337 BFGS: 410 17:04:11 -81.886063 0.1118 BFGS: 411 17:04:11 -81.887373 0.1427 BFGS: 412 17:04:11 -81.889170 0.0476 BFGS: 413 17:04:11 -81.890014 0.1524 BFGS: 414 17:04:11 -81.890967 0.1591 BFGS: 415 17:04:11 -81.892184 0.1043 BFGS: 416 17:04:11 -81.892685 0.1384 BFGS: 417 17:04:11 -81.893264 0.0575 BFGS: 418 17:04:11 -81.893375 0.1302 BFGS: 419 17:04:11 -81.893600 0.0208 BFGS: 420 17:04:11 -81.893702 0.0153 BFGS: 421 17:04:11 -81.893772 0.0324 BFGS: 422 17:04:11 -81.893791 0.0272 BFGS: 423 17:04:11 -81.893801 0.0185 BFGS: 424 17:04:11 -81.893811 0.0186 BFGS: 425 17:04:11 -81.893828 0.0213 BFGS: 426 17:04:11 -81.893865 0.0262 BFGS: 427 17:04:11 -81.893949 0.0323 BFGS: 428 17:04:11 -81.894156 0.0356 BFGS: 429 17:04:12 -81.894530 0.0489 BFGS: 430 17:04:12 -81.894903 0.0239 BFGS: 431 17:04:12 -81.895447 0.0367 BFGS: 432 17:04:12 -81.896064 0.0328 BFGS: 433 17:04:12 -81.896860 0.0457 BFGS: 434 17:04:12 -81.897607 0.0379 BFGS: 435 17:04:12 -81.898601 0.0471 BFGS: 436 17:04:12 -81.899495 0.0521 BFGS: 437 17:04:12 -81.900693 0.0595 BFGS: 438 17:04:12 -81.901742 0.1196 BFGS: 439 17:04:12 -81.902356 0.0451 BFGS: 440 17:04:12 -81.902267 0.1260 BFGS: 441 17:04:12 -81.902505 0.0270 BFGS: 442 17:04:12 -81.902544 0.0171 BFGS: 443 17:04:12 -81.902577 0.0113 BFGS: 444 17:04:12 -81.902581 0.0110 BFGS: 445 17:04:12 -81.902594 0.0074 BFGS: 446 17:04:12 -81.902603 0.0095 BFGS: 447 17:04:12 -81.902625 0.0101 BFGS: 448 17:04:12 -81.902644 0.0137 BFGS: 449 17:04:12 -81.902660 0.0170 BFGS: 450 17:04:12 -81.902673 0.0168 BFGS: 451 17:04:12 -81.902686 0.0127 BFGS: 452 17:04:13 -81.902698 0.0089 BFGS: 453 17:04:13 -81.902711 0.0176 BFGS: 454 17:04:13 -81.902732 0.0312 BFGS: 455 17:04:13 -81.902778 0.0542 BFGS: 456 17:04:13 -81.902895 0.0884 BFGS: 457 17:04:13 -81.903064 0.1146 BFGS: 458 17:04:13 -81.903261 0.1320 BFGS: 459 17:04:13 -81.903481 0.1444 BFGS: 460 17:04:13 -81.903720 0.1537 BFGS: 461 17:04:13 -81.903973 0.1608 BFGS: 462 17:04:13 -81.904239 0.1665 BFGS: 463 17:04:13 -81.904514 0.1710 BFGS: 464 17:04:13 -81.904803 0.1752 BFGS: 465 17:04:13 -81.905090 0.1779 BFGS: 466 17:04:13 -81.905399 0.1816 BFGS: 467 17:04:13 -81.905698 0.1834 BFGS: 468 17:04:13 -81.906014 0.1859 BFGS: 469 17:04:13 -81.906333 0.1876 BFGS: 470 17:04:13 -81.906660 0.1894 BFGS: 471 17:04:14 -81.906994 0.1908 BFGS: 472 17:04:14 -81.907336 0.1922 BFGS: 473 17:04:14 -81.907685 0.1935 BFGS: 474 17:04:14 -81.908041 0.1947 BFGS: 475 17:04:14 -81.908405 0.1958 BFGS: 476 17:04:14 -81.908776 0.1969 BFGS: 477 17:04:14 -81.909155 0.1980 BFGS: 478 17:04:14 -81.909541 0.1990 BFGS: 479 17:04:14 -81.909934 0.2000 BFGS: 480 17:04:14 -81.910332 0.2009 BFGS: 481 17:04:14 -81.910736 0.2018 BFGS: 482 17:04:14 -81.911144 0.2027 BFGS: 483 17:04:14 -81.911555 0.2034 BFGS: 484 17:04:14 -81.911969 0.2041 BFGS: 485 17:04:14 -81.912384 0.2047 BFGS: 486 17:04:14 -81.912800 0.2052 BFGS: 487 17:04:14 -81.913218 0.2055 BFGS: 488 17:04:14 -81.913631 0.2058 BFGS: 489 17:04:14 -81.914054 0.2056 BFGS: 490 17:04:14 -81.914460 0.2059 BFGS: 491 17:04:14 -81.914879 0.2056 BFGS: 492 17:04:14 -81.915288 0.2053 BFGS: 493 17:04:15 -81.915697 0.2049 BFGS: 494 17:04:15 -81.916102 0.2043 BFGS: 495 17:04:15 -81.916505 0.2036 BFGS: 496 17:04:15 -81.916903 0.2028 BFGS: 497 17:04:15 -81.917300 0.2020 BFGS: 498 17:04:15 -81.917692 0.2010 BFGS: 499 17:04:15 -81.918082 0.1999 BFGS: 500 17:04:15 -81.918468 0.1987 BFGS: 501 17:04:15 -81.918851 0.1975 BFGS: 502 17:04:15 -81.919229 0.1962 BFGS: 503 17:04:15 -81.919607 0.1949 BFGS: 504 17:04:15 -81.919977 0.1934 BFGS: 505 17:04:15 -81.920350 0.1920 BFGS: 506 17:04:15 -81.920710 0.1903 BFGS: 507 17:04:15 -81.921079 0.1889 BFGS: 508 17:04:15 -81.921433 0.1871 BFGS: 509 17:04:15 -81.921792 0.1854 BFGS: 510 17:04:15 -81.922142 0.1836 BFGS: 511 17:04:15 -81.922492 0.1818 BFGS: 512 17:04:15 -81.922836 0.1799 BFGS: 513 17:04:15 -81.923178 0.1779 BFGS: 514 17:04:15 -81.923515 0.1759 BFGS: 515 17:04:15 -81.923850 0.1738 BFGS: 516 17:04:15 -81.924180 0.1717 BFGS: 517 17:04:15 -81.924508 0.1696 BFGS: 518 17:04:15 -81.924831 0.1673 BFGS: 519 17:04:15 -81.925152 0.1651 BFGS: 520 17:04:16 -81.925468 0.1627 BFGS: 521 17:04:16 -81.925782 0.1604 BFGS: 522 17:04:16 -81.918921 0.3676 BFGS: 523 17:04:16 -81.926008 0.1657 BFGS: 524 17:04:16 -81.925962 0.1764 BFGS: 525 17:04:16 -81.926453 0.1119 BFGS: 526 17:04:16 -81.926690 0.1079 BFGS: 527 17:04:16 -81.926902 0.0874 BFGS: 528 17:04:16 -81.927091 0.0513 BFGS: 529 17:04:16 -81.926743 0.1529 BFGS: 530 17:04:16 -81.926939 0.0786 BFGS: 531 17:04:16 -81.927137 0.0134 BFGS: 532 17:04:16 -81.927181 0.0209 BFGS: 533 17:04:16 -81.927218 0.0271 BFGS: 534 17:04:16 -81.927260 0.0451 BFGS: 535 17:04:16 -81.927257 0.0313 BFGS: 536 17:04:16 -81.927273 0.0270 BFGS: 537 17:04:16 -81.921970 0.5276 BFGS: 538 17:04:16 -81.927286 0.0200 BFGS: 539 17:04:16 -81.927295 0.0166 BFGS: 540 17:04:16 -81.927273 0.0522 BFGS: 541 17:04:16 -81.927332 0.0076 BFGS: 542 17:04:16 -81.927349 0.0067 BFGS: 543 17:04:16 -81.926976 0.1662 BFGS: 544 17:04:16 -81.927362 0.0067 BFGS: 545 17:04:17 -81.927370 0.0049 BFGS: 546 17:04:17 -81.927369 0.0229 BFGS: 547 17:04:17 -81.927375 0.0069 BFGS: 548 17:04:17 -81.927377 0.0041 BFGS: 549 17:04:17 -81.927382 0.0022 BFGS: 550 17:04:17 -81.927382 0.0032 BFGS: 551 17:04:17 -81.927383 0.0027 BFGS: 552 17:04:17 -81.927383 0.0042 BFGS: 553 17:04:17 -81.927385 0.0065 BFGS: 554 17:04:17 -81.927388 0.0097 BFGS: 555 17:04:17 -81.927395 0.0144 BFGS: 556 17:04:17 -81.927416 0.0212 BFGS: 557 17:04:17 -81.927474 0.0318 BFGS: 558 17:04:17 -81.927565 0.0566 BFGS: 559 17:04:17 -81.927753 0.0529 BFGS: 560 17:04:17 -81.927954 0.0071 BFGS: 561 17:04:17 -81.927976 0.0276 BFGS: 562 17:04:17 -81.927991 0.0065 BFGS: 563 17:04:17 -81.927999 0.0068 BFGS: 564 17:04:18 -81.928004 0.0069 BFGS: 565 17:04:18 -81.928008 0.0070 BFGS: 566 17:04:18 -81.928018 0.0072 BFGS: 567 17:04:18 -81.928035 0.0086 BFGS: 568 17:04:18 -81.928061 0.0093 BFGS: 569 17:04:18 -81.928082 0.0080 BFGS: 570 17:04:18 -81.928082 0.0070 BFGS: 571 17:04:18 -81.928093 0.0069 BFGS: 572 17:04:18 -81.928097 0.0068 BFGS: 573 17:04:18 -81.928095 0.0085 BFGS: 574 17:04:18 -81.928104 0.0068 BFGS: 575 17:04:18 -81.928109 0.0068 BFGS: 576 17:04:18 -81.928201 0.0218 BFGS: 577 17:04:18 -81.928237 0.0264 BFGS: 578 17:04:19 -81.928119 0.0321 BFGS: 579 17:04:19 -81.928280 0.0160 BFGS: 580 17:04:19 -81.928295 0.0094 BFGS: 581 17:04:19 -81.928268 0.0600 BFGS: 582 17:04:19 -81.928313 0.0070 BFGS: 583 17:04:19 -81.928316 0.0069 BFGS: 584 17:04:19 -81.928322 0.0068 BFGS: 585 17:04:19 -81.928022 0.1522 BFGS: 586 17:04:19 -81.928324 0.0068 BFGS: 587 17:04:19 -81.928326 0.0068 BFGS: 588 17:04:19 -81.928312 0.0443 BFGS: 589 17:04:19 -81.928333 0.0070 BFGS: 590 17:04:20 -81.928337 0.0068 BFGS: 591 17:04:20 -81.928338 0.0007 BFGS: 592 17:04:20 -81.928338 0.0006 BFGS: 593 17:04:20 -81.928338 0.0003 BFGS: 594 17:04:20 -81.928338 0.0002 BFGS: 595 17:04:20 -81.928338 0.0001 BFGS: 596 17:04:20 -81.928338 0.0000 BFGS: 597 17:04:20 -81.928338 0.0000 BFGS: 598 17:04:20 -81.928338 0.0000 BFGS: 599 17:04:20 -81.928338 0.0000 BFGS: 600 17:04:20 -81.928338 0.0000 BFGS: 601 17:04:20 -81.928338 0.0000 BFGS: 602 17:04:20 -81.928338 0.0000 BFGS: 603 17:04:20 -81.928338 0.0000 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.