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: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== 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 16:11:45 411.275640 133.368311 BFGS: 1 16:11:45 284.476323 88.265957 BFGS: 2 16:11:45 239.860387 75.997808 BFGS: 3 16:11:46 211.106982 68.149058 BFGS: 4 16:11:46 186.370911 60.570931 BFGS: 5 16:11:46 165.957630 53.937500 BFGS: 6 16:11:46 148.136826 47.436720 BFGS: 7 16:11:46 132.536087 41.090577 BFGS: 8 16:11:46 120.874648 35.905497 BFGS: 9 16:11:46 112.138694 31.770979 BFGS: 10 16:11:47 105.250560 28.384972 BFGS: 11 16:11:47 99.465761 25.492069 BFGS: 12 16:11:47 94.343821 22.924017 BFGS: 13 16:11:47 89.661611 20.591555 BFGS: 14 16:11:47 85.324689 18.458870 BFGS: 15 16:11:48 81.301241 16.516377 BFGS: 16 16:11:48 77.582449 14.762591 BFGS: 17 16:11:48 74.162157 13.194482 BFGS: 18 16:11:48 71.028695 12.004608 BFGS: 19 16:11:48 68.164184 11.330790 BFGS: 20 16:11:48 65.547171 10.695750 BFGS: 21 16:11:48 63.154578 10.095280 BFGS: 22 16:11:48 60.963689 9.525758 BFGS: 23 16:11:48 58.953348 8.984144 BFGS: 24 16:11:48 57.104471 8.467881 BFGS: 25 16:11:48 55.400218 7.975003 BFGS: 26 16:11:48 53.825831 7.504134 BFGS: 27 16:11:48 52.368419 7.053862 BFGS: 28 16:11:49 51.016663 6.623492 BFGS: 29 16:11:49 49.760589 6.212502 BFGS: 30 16:11:49 48.591340 5.820382 BFGS: 31 16:11:49 47.500964 5.446744 BFGS: 32 16:11:49 46.482241 5.091283 BFGS: 33 16:11:49 45.528614 4.753489 BFGS: 34 16:11:49 44.633967 4.433272 BFGS: 35 16:11:49 43.792619 4.131213 BFGS: 36 16:11:49 42.999351 3.899810 BFGS: 37 16:11:49 42.249354 3.682151 BFGS: 38 16:11:50 41.538225 3.527304 BFGS: 39 16:11:50 40.861965 3.467262 BFGS: 40 16:11:50 40.216870 3.408928 BFGS: 41 16:11:50 39.599561 3.351086 BFGS: 42 16:11:50 39.007192 3.293678 BFGS: 43 16:11:50 38.437238 3.237048 BFGS: 44 16:11:50 37.887587 3.180867 BFGS: 45 16:11:50 37.356361 3.125329 BFGS: 46 16:11:50 36.841933 3.070180 BFGS: 47 16:11:50 36.342948 3.015438 BFGS: 48 16:11:51 35.858257 2.961145 BFGS: 49 16:11:51 35.386889 2.907354 BFGS: 50 16:11:51 34.927932 2.854904 BFGS: 51 16:11:51 34.480538 2.803234 BFGS: 52 16:11:51 34.044172 2.752322 BFGS: 53 16:11:51 33.618348 2.702105 BFGS: 54 16:11:51 33.202637 2.652637 BFGS: 55 16:11:51 32.796662 2.603968 BFGS: 56 16:11:51 32.400087 2.556143 BFGS: 57 16:11:51 32.012609 2.509200 BFGS: 58 16:11:51 31.633947 2.463172 BFGS: 59 16:11:52 31.263841 2.418086 BFGS: 60 16:11:52 30.902039 2.373963 BFGS: 61 16:11:52 30.548300 2.330837 BFGS: 62 16:11:52 30.202390 2.288705 BFGS: 63 16:11:52 29.864057 2.248018 BFGS: 64 16:11:52 29.533010 2.208603 BFGS: 65 16:11:52 29.208987 2.170176 BFGS: 66 16:11:52 28.891749 2.132714 BFGS: 67 16:11:52 28.581080 2.096206 BFGS: 68 16:11:52 28.276766 2.060637 BFGS: 69 16:11:52 27.978595 2.025990 BFGS: 70 16:11:52 27.686360 1.992246 BFGS: 71 16:11:52 27.399857 1.959384 BFGS: 72 16:11:52 27.118887 1.935947 BFGS: 73 16:11:52 26.843255 1.915158 BFGS: 74 16:11:52 26.572773 1.894702 BFGS: 75 16:11:53 26.307260 1.874558 BFGS: 76 16:11:53 26.046539 1.854782 BFGS: 77 16:11:53 25.790440 1.835385 BFGS: 78 16:11:53 25.538803 1.816248 BFGS: 79 16:11:53 25.291473 1.797356 BFGS: 80 16:11:53 25.048301 1.778695 BFGS: 81 16:11:53 24.809142 1.760270 BFGS: 82 16:11:53 24.573830 1.742086 BFGS: 83 16:11:53 24.342225 1.724093 BFGS: 84 16:11:53 24.114209 1.706282 BFGS: 85 16:11:53 23.889668 1.688644 BFGS: 86 16:11:53 23.668495 1.671170 BFGS: 87 16:11:53 23.450589 1.653853 BFGS: 88 16:11:53 23.235836 1.636997 BFGS: 89 16:11:54 23.024080 1.620431 BFGS: 90 16:11:54 22.815219 1.604002 BFGS: 91 16:11:54 22.609177 1.587704 BFGS: 92 16:11:54 22.405878 1.571656 BFGS: 93 16:11:54 22.205229 1.555929 BFGS: 94 16:11:54 22.007165 1.540319 BFGS: 95 16:11:54 21.811626 1.524823 BFGS: 96 16:11:54 21.618557 1.509439 BFGS: 97 16:11:54 21.427903 1.494247 BFGS: 98 16:11:54 21.239575 1.479500 BFGS: 99 16:11:54 21.053507 1.464858 BFGS: 100 16:11:54 20.869656 1.450318 BFGS: 101 16:11:54 20.687980 1.435879 BFGS: 102 16:11:54 20.508442 1.421541 BFGS: 103 16:11:54 20.331005 1.407302 BFGS: 104 16:11:54 20.155633 1.393163 BFGS: 105 16:11:54 19.982294 1.379122 BFGS: 106 16:11:54 19.810956 1.365178 BFGS: 107 16:11:54 19.641587 1.351333 BFGS: 108 16:11:54 19.474161 1.337585 BFGS: 109 16:11:55 19.308648 1.323934 BFGS: 110 16:11:55 19.145019 1.310404 BFGS: 111 16:11:55 18.983228 1.296983 BFGS: 112 16:11:55 18.823246 1.283658 BFGS: 113 16:11:55 18.665050 1.270428 BFGS: 114 16:11:55 18.508618 1.257294 BFGS: 115 16:11:55 18.353927 1.244255 BFGS: 116 16:11:55 18.200956 1.231311 BFGS: 117 16:11:55 18.049685 1.218463 BFGS: 118 16:11:55 17.900088 1.205846 BFGS: 119 16:11:55 17.752120 1.193443 BFGS: 120 16:11:55 17.605762 1.181136 BFGS: 121 16:11:56 17.460997 1.168997 BFGS: 122 16:11:56 17.317789 1.157198 BFGS: 123 16:11:56 17.176118 1.145494 BFGS: 124 16:11:56 17.035966 1.133884 BFGS: 125 16:11:56 16.897318 1.122368 BFGS: 126 16:11:56 16.760119 1.111166 BFGS: 127 16:11:56 16.624299 1.100149 BFGS: 128 16:11:56 16.489844 1.089225 BFGS: 129 16:11:56 16.356741 1.078395 BFGS: 130 16:11:56 16.224974 1.067755 BFGS: 131 16:11:56 16.094504 1.057385 BFGS: 132 16:11:56 15.965287 1.047135 BFGS: 133 16:11:56 15.837307 1.036974 BFGS: 134 16:11:56 15.710552 1.026902 BFGS: 135 16:11:56 15.585012 1.016917 BFGS: 136 16:11:57 15.460675 1.007019 BFGS: 137 16:11:57 15.337530 0.997208 BFGS: 138 16:11:57 15.215566 0.987482 BFGS: 139 16:11:57 15.094773 0.977842 BFGS: 140 16:11:57 14.975142 0.968287 BFGS: 141 16:11:57 14.856661 0.958816 BFGS: 142 16:11:57 14.739321 0.949428 BFGS: 143 16:11:57 14.623105 0.940345 BFGS: 144 16:11:57 14.507992 0.931451 BFGS: 145 16:11:57 14.393948 0.922727 BFGS: 146 16:11:57 14.280946 0.914083 BFGS: 147 16:11:57 14.168972 0.905525 BFGS: 148 16:11:57 14.057997 0.897187 BFGS: 149 16:11:57 13.947996 0.888925 BFGS: 150 16:11:57 13.838962 0.880738 BFGS: 151 16:11:57 13.730888 0.872625 BFGS: 152 16:11:57 13.623766 0.865751 BFGS: 153 16:11:57 13.517590 0.859196 BFGS: 154 16:11:57 13.412353 0.852683 BFGS: 155 16:11:57 13.308048 0.846214 BFGS: 156 16:11:57 13.204647 0.839928 BFGS: 157 16:11:58 13.102096 0.833714 BFGS: 158 16:11:58 13.000371 0.827541 BFGS: 159 16:11:58 12.899468 0.821433 BFGS: 160 16:11:58 12.799355 0.815516 BFGS: 161 16:11:58 12.700012 0.809638 BFGS: 162 16:11:58 12.601433 0.803798 BFGS: 163 16:11:58 12.503612 0.797995 BFGS: 164 16:11:58 12.406544 0.792230 BFGS: 165 16:11:58 12.310223 0.786502 BFGS: 166 16:11:58 12.214643 0.780810 BFGS: 167 16:11:58 12.119793 0.775386 BFGS: 168 16:11:59 12.025660 0.770054 BFGS: 169 16:11:59 11.932236 0.764908 BFGS: 170 16:11:59 11.839501 0.759923 BFGS: 171 16:11:59 11.747449 0.754972 BFGS: 172 16:11:59 11.656074 0.750054 BFGS: 173 16:11:59 11.565372 0.745169 BFGS: 174 16:11:59 11.475336 0.740316 BFGS: 175 16:11:59 11.385963 0.735496 BFGS: 176 16:11:59 11.297247 0.730707 BFGS: 177 16:11:59 11.209183 0.725950 BFGS: 178 16:11:59 11.121767 0.721223 BFGS: 179 16:11:59 11.034994 0.716527 BFGS: 180 16:11:59 10.948860 0.711860 BFGS: 181 16:11:59 10.863360 0.707287 BFGS: 182 16:11:59 10.778484 0.702861 BFGS: 183 16:12:00 10.694225 0.698465 BFGS: 184 16:12:00 10.610579 0.694099 BFGS: 185 16:12:00 10.527543 0.689763 BFGS: 186 16:12:00 10.445112 0.685455 BFGS: 187 16:12:00 10.363282 0.681176 BFGS: 188 16:12:00 10.282049 0.676926 BFGS: 189 16:12:00 10.201409 0.672703 BFGS: 190 16:12:00 10.121358 0.668508 BFGS: 191 16:12:00 10.041893 0.664340 BFGS: 192 16:12:00 9.963010 0.660199 BFGS: 193 16:12:00 9.884705 0.656084 BFGS: 194 16:12:00 9.806974 0.651995 BFGS: 195 16:12:00 9.729815 0.647932 BFGS: 196 16:12:00 9.653223 0.643895 BFGS: 197 16:12:00 9.577196 0.639882 BFGS: 198 16:12:00 9.501730 0.635894 BFGS: 199 16:12:00 9.426823 0.631930 BFGS: 200 16:12:00 9.352470 0.627990 BFGS: 201 16:12:00 9.278669 0.624074 BFGS: 202 16:12:00 9.205416 0.620180 BFGS: 203 16:12:01 9.132710 0.616310 BFGS: 204 16:12:01 9.060546 0.612462 BFGS: 205 16:12:01 8.988922 0.608636 BFGS: 206 16:12:01 8.917836 0.604832 BFGS: 207 16:12:01 8.847284 0.601049 BFGS: 208 16:12:01 8.777264 0.597288 BFGS: 209 16:12:01 8.707773 0.593546 BFGS: 210 16:12:01 8.638809 0.589826 BFGS: 211 16:12:01 8.570368 0.586125 BFGS: 212 16:12:01 8.502449 0.582444 BFGS: 213 16:12:01 8.435049 0.578782 BFGS: 214 16:12:01 8.368165 0.575139 BFGS: 215 16:12:01 8.301794 0.571514 BFGS: 216 16:12:01 8.235928 0.567908 BFGS: 217 16:12:02 8.170562 0.564390 BFGS: 218 16:12:02 8.105678 0.560932 BFGS: 219 16:12:02 8.041269 0.557491 BFGS: 220 16:12:02 7.977335 0.554067 BFGS: 221 16:12:02 7.913873 0.550659 BFGS: 222 16:12:02 7.850880 0.547268 BFGS: 223 16:12:02 7.788355 0.543893 BFGS: 224 16:12:03 7.726291 0.540729 BFGS: 225 16:12:03 7.664670 0.537694 BFGS: 226 16:12:03 7.603490 0.534671 BFGS: 227 16:12:03 7.542747 0.531661 BFGS: 228 16:12:03 7.482441 0.528663 BFGS: 229 16:12:03 7.422570 0.525677 BFGS: 230 16:12:03 7.363131 0.522702 BFGS: 231 16:12:03 7.304125 0.519739 BFGS: 232 16:12:03 7.245547 0.516786 BFGS: 233 16:12:03 7.187394 0.513869 BFGS: 234 16:12:03 7.129653 0.510969 BFGS: 235 16:12:04 7.072325 0.508079 BFGS: 236 16:12:04 7.015408 0.505199 BFGS: 237 16:12:04 6.958901 0.502327 BFGS: 238 16:12:04 6.902802 0.499464 BFGS: 239 16:12:04 6.847109 0.496610 BFGS: 240 16:12:04 6.791822 0.493765 BFGS: 241 16:12:04 6.736939 0.490927 BFGS: 242 16:12:04 6.682459 0.488097 BFGS: 243 16:12:04 6.628380 0.485274 BFGS: 244 16:12:04 6.574701 0.482459 BFGS: 245 16:12:04 6.521422 0.479650 BFGS: 246 16:12:04 6.468541 0.476848 BFGS: 247 16:12:04 6.416056 0.474053 BFGS: 248 16:12:04 6.363967 0.471263 BFGS: 249 16:12:04 6.312272 0.468480 BFGS: 250 16:12:04 6.260971 0.465702 BFGS: 251 16:12:05 6.210062 0.462929 BFGS: 252 16:12:05 6.159544 0.460162 BFGS: 253 16:12:05 6.109417 0.457399 BFGS: 254 16:12:05 6.059679 0.454641 BFGS: 255 16:12:05 6.010330 0.451888 BFGS: 256 16:12:05 5.961368 0.449138 BFGS: 257 16:12:05 5.912792 0.446393 BFGS: 258 16:12:05 5.864602 0.443652 BFGS: 259 16:12:05 5.816796 0.440915 BFGS: 260 16:12:05 5.769374 0.438181 BFGS: 261 16:12:05 5.722335 0.435450 BFGS: 262 16:12:05 5.675677 0.432722 BFGS: 263 16:12:05 5.629401 0.429998 BFGS: 264 16:12:05 5.583505 0.427276 BFGS: 265 16:12:05 5.537988 0.424557 BFGS: 266 16:12:05 5.492849 0.421841 BFGS: 267 16:12:05 5.448088 0.419127 BFGS: 268 16:12:06 5.403704 0.416416 BFGS: 269 16:12:06 5.359696 0.413707 BFGS: 270 16:12:06 5.316062 0.410999 BFGS: 271 16:12:06 5.272803 0.408294 BFGS: 272 16:12:06 5.229917 0.405628 BFGS: 273 16:12:06 5.187401 0.403039 BFGS: 274 16:12:06 5.145252 0.400468 BFGS: 275 16:12:06 5.103467 0.397900 BFGS: 276 16:12:06 5.062046 0.395334 BFGS: 277 16:12:06 5.020988 0.392769 BFGS: 278 16:12:06 4.980292 0.390206 BFGS: 279 16:12:06 4.939956 0.387645 BFGS: 280 16:12:07 4.899981 0.385086 BFGS: 281 16:12:07 4.860365 0.382528 BFGS: 282 16:12:07 4.821107 0.379973 BFGS: 283 16:12:07 4.782206 0.377419 BFGS: 284 16:12:07 4.743661 0.374866 BFGS: 285 16:12:07 4.705471 0.372316 BFGS: 286 16:12:07 4.667635 0.369767 BFGS: 287 16:12:07 4.630152 0.367220 BFGS: 288 16:12:07 4.593021 0.364675 BFGS: 289 16:12:07 4.556240 0.362131 BFGS: 290 16:12:07 4.519809 0.359590 BFGS: 291 16:12:07 4.483726 0.357051 BFGS: 292 16:12:07 4.447991 0.354513 BFGS: 293 16:12:07 4.412601 0.351978 BFGS: 294 16:12:07 4.377555 0.349445 BFGS: 295 16:12:07 4.342853 0.346914 BFGS: 296 16:12:07 4.308493 0.344385 BFGS: 297 16:12:07 4.274473 0.341859 BFGS: 298 16:12:07 4.240793 0.339335 BFGS: 299 16:12:08 4.207450 0.336814 BFGS: 300 16:12:08 4.174444 0.334295 BFGS: 301 16:12:08 4.141772 0.331779 BFGS: 302 16:12:08 4.109433 0.329266 BFGS: 303 16:12:08 4.077417 0.326762 BFGS: 304 16:12:08 4.045716 0.324277 BFGS: 305 16:12:08 4.014299 0.321835 BFGS: 306 16:12:08 3.983153 0.319398 BFGS: 307 16:12:08 3.952277 0.316964 BFGS: 308 16:12:08 3.921670 0.314535 BFGS: 309 16:12:08 3.891330 0.312109 BFGS: 310 16:12:08 3.861257 0.309687 BFGS: 311 16:12:08 3.831448 0.307270 BFGS: 312 16:12:08 3.801902 0.304857 BFGS: 313 16:12:08 3.772612 0.302524 BFGS: 314 16:12:08 3.743514 0.300426 BFGS: 315 16:12:08 3.714597 0.298330 BFGS: 316 16:12:08 3.685859 0.296237 BFGS: 317 16:12:09 3.657301 0.294146 BFGS: 318 16:12:09 3.628920 0.292058 BFGS: 319 16:12:09 3.600716 0.289972 BFGS: 320 16:12:09 3.572688 0.287890 BFGS: 321 16:12:09 3.544835 0.285810 BFGS: 322 16:12:09 3.517156 0.283733 BFGS: 323 16:12:09 3.489650 0.281659 BFGS: 324 16:12:09 3.462316 0.279589 BFGS: 325 16:12:09 3.435154 0.277522 BFGS: 326 16:12:09 3.408162 0.275458 BFGS: 327 16:12:09 3.381341 0.273398 BFGS: 328 16:12:09 3.354688 0.271341 BFGS: 329 16:12:09 3.328203 0.269288 BFGS: 330 16:12:09 3.301885 0.267239 BFGS: 331 16:12:09 3.275734 0.265194 BFGS: 332 16:12:09 3.249749 0.263154 BFGS: 333 16:12:09 3.223929 0.261117 BFGS: 334 16:12:10 3.198273 0.259085 BFGS: 335 16:12:10 3.172780 0.257057 BFGS: 336 16:12:10 3.147451 0.255034 BFGS: 337 16:12:10 3.122283 0.253016 BFGS: 338 16:12:10 3.097277 0.251003 BFGS: 339 16:12:10 3.072432 0.248995 BFGS: 340 16:12:10 3.047747 0.246992 BFGS: 341 16:12:10 3.023221 0.244994 BFGS: 342 16:12:10 2.998855 0.243002 BFGS: 343 16:12:10 2.974647 0.241015 BFGS: 344 16:12:10 2.950596 0.239034 BFGS: 345 16:12:10 2.926703 0.237059 BFGS: 346 16:12:10 2.902967 0.235090 BFGS: 347 16:12:10 2.879387 0.233127 BFGS: 348 16:12:10 2.855963 0.231170 BFGS: 349 16:12:10 2.832694 0.229219 BFGS: 350 16:12:10 2.809581 0.227275 BFGS: 351 16:12:11 2.786621 0.225338 BFGS: 352 16:12:11 2.763816 0.223408 BFGS: 353 16:12:11 2.741165 0.221484 BFGS: 354 16:12:11 2.718667 0.219568 BFGS: 355 16:12:11 2.696319 0.217774 BFGS: 356 16:12:11 2.674112 0.216049 BFGS: 357 16:12:11 2.652048 0.214332 BFGS: 358 16:12:11 2.630125 0.212622 BFGS: 359 16:12:11 2.608343 0.210921 BFGS: 360 16:12:11 2.586702 0.209227 BFGS: 361 16:12:11 2.565202 0.207541 BFGS: 362 16:12:11 2.543843 0.205864 BFGS: 363 16:12:12 2.522624 0.204195 BFGS: 364 16:12:12 2.501545 0.202534 BFGS: 365 16:12:12 2.480607 0.200882 BFGS: 366 16:12:12 2.459809 0.199238 BFGS: 367 16:12:12 2.439150 0.197603 BFGS: 368 16:12:12 2.418632 0.195976 BFGS: 369 16:12:12 2.398254 0.194359 BFGS: 370 16:12:12 2.378015 0.192749 BFGS: 371 16:12:12 2.357917 0.191149 BFGS: 372 16:12:12 2.337958 0.189558 BFGS: 373 16:12:12 2.318139 0.187975 BFGS: 374 16:12:12 2.298461 0.186951 BFGS: 375 16:12:12 2.278922 0.186514 BFGS: 376 16:12:12 2.259524 0.186041 BFGS: 377 16:12:12 2.240265 0.185531 BFGS: 378 16:12:12 2.221148 0.184984 BFGS: 379 16:12:12 2.202161 0.184092 BFGS: 380 16:12:12 2.183299 0.183115 BFGS: 381 16:12:13 2.164564 0.182112 BFGS: 382 16:12:13 2.145956 0.181083 BFGS: 383 16:12:13 2.127475 0.180028 BFGS: 384 16:12:13 2.109121 0.178947 BFGS: 385 16:12:13 2.090894 0.177842 BFGS: 386 16:12:13 2.072793 0.176711 BFGS: 387 16:12:13 2.054821 0.175557 BFGS: 388 16:12:13 2.036975 0.174378 BFGS: 389 16:12:13 2.019257 0.173176 BFGS: 390 16:12:13 2.001666 0.171950 BFGS: 391 16:12:13 1.984203 0.170701 BFGS: 392 16:12:13 1.966867 0.169430 BFGS: 393 16:12:13 1.949653 0.168137 BFGS: 394 16:12:13 1.932563 0.166822 BFGS: 395 16:12:13 1.915596 0.165487 BFGS: 396 16:12:13 1.898752 0.164131 BFGS: 397 16:12:13 1.882032 0.162756 BFGS: 398 16:12:13 1.865435 0.161361 BFGS: 399 16:12:13 1.848962 0.159947 BFGS: 400 16:12:13 1.832612 0.158514 BFGS: 401 16:12:13 1.816387 0.157064 BFGS: 402 16:12:13 1.800287 0.155596 BFGS: 403 16:12:13 1.784310 0.154110 BFGS: 404 16:12:13 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0.261098 0.077756 BFGS: 729 16:12:26 0.260021 0.077757 BFGS: 730 16:12:26 0.258937 0.077761 BFGS: 731 16:12:26 0.257844 0.077770 BFGS: 732 16:12:26 0.256744 0.077782 BFGS: 733 16:12:26 0.255635 0.077798 BFGS: 734 16:12:26 0.254517 0.077817 BFGS: 735 16:12:26 0.253389 0.077839 BFGS: 736 16:12:26 0.252252 0.077864 BFGS: 737 16:12:26 0.251105 0.077891 BFGS: 738 16:12:27 0.249948 0.077921 BFGS: 739 16:12:27 0.248779 0.077954 BFGS: 740 16:12:27 0.247600 0.077988 BFGS: 741 16:12:27 0.246409 0.078024 BFGS: 742 16:12:27 0.245207 0.078061 BFGS: 743 16:12:27 0.243993 0.078100 BFGS: 744 16:12:27 0.242766 0.078140 BFGS: 745 16:12:27 0.241528 0.078180 BFGS: 746 16:12:27 0.240284 0.078222 BFGS: 747 16:12:27 0.239033 0.078265 BFGS: 748 16:12:27 0.237776 0.078308 BFGS: 749 16:12:27 0.236512 0.078352 BFGS: 750 16:12:27 0.235240 0.078396 BFGS: 751 16:12:27 0.233960 0.078440 BFGS: 752 16:12:27 0.232673 0.078484 BFGS: 753 16:12:27 0.231378 0.078527 BFGS: 754 16:12:27 0.230074 0.078569 BFGS: 755 16:12:27 0.228762 0.078609 BFGS: 756 16:12:27 0.227440 0.078649 BFGS: 757 16:12:27 0.226110 0.078686 BFGS: 758 16:12:28 0.224770 0.078722 BFGS: 759 16:12:28 0.223421 0.078756 BFGS: 760 16:12:28 0.222061 0.078786 BFGS: 761 16:12:28 0.220692 0.078814 BFGS: 762 16:12:28 0.219313 0.078839 BFGS: 763 16:12:28 0.217922 0.078861 BFGS: 764 16:12:28 0.216522 0.078879 BFGS: 765 16:12:28 0.215110 0.078893 BFGS: 766 16:12:28 0.213687 0.078903 BFGS: 767 16:12:28 0.212253 0.078908 BFGS: 768 16:12:28 0.210807 0.078908 BFGS: 769 16:12:28 0.209350 0.078904 BFGS: 770 16:12:28 0.207880 0.078894 BFGS: 771 16:12:28 0.206399 0.078879 BFGS: 772 16:12:28 0.204905 0.078857 BFGS: 773 16:12:28 0.203398 0.078830 BFGS: 774 16:12:28 0.201879 0.078796 BFGS: 775 16:12:28 0.200348 0.078755 BFGS: 776 16:12:28 0.198803 0.078707 BFGS: 777 16:12:28 0.197245 0.078652 BFGS: 778 16:12:28 0.195674 0.078590 BFGS: 779 16:12:29 0.194089 0.078519 BFGS: 780 16:12:29 0.192491 0.078441 BFGS: 781 16:12:29 0.190878 0.078353 BFGS: 782 16:12:29 0.189252 0.078257 BFGS: 783 16:12:29 0.187612 0.078152 BFGS: 784 16:12:29 0.185958 0.078038 BFGS: 785 16:12:29 0.184289 0.077914 BFGS: 786 16:12:29 0.182606 0.077780 BFGS: 787 16:12:29 0.180908 0.077635 BFGS: 788 16:12:29 0.179196 0.077481 BFGS: 789 16:12:29 0.177469 0.077315 BFGS: 790 16:12:29 0.175727 0.077137 BFGS: 791 16:12:29 0.173969 0.076949 BFGS: 792 16:12:29 0.172197 0.076748 BFGS: 793 16:12:29 0.170409 0.076535 BFGS: 794 16:12:29 0.168606 0.076310 BFGS: 795 16:12:29 0.166787 0.076071 BFGS: 796 16:12:29 0.164953 0.075819 BFGS: 797 16:12:30 0.163103 0.075554 BFGS: 798 16:12:30 0.161237 0.075274 BFGS: 799 16:12:30 0.159355 0.074980 BFGS: 800 16:12:30 0.157458 0.074671 BFGS: 801 16:12:30 0.155544 0.074346 BFGS: 802 16:12:30 0.153614 0.074006 BFGS: 803 16:12:30 0.151668 0.073650 BFGS: 804 16:12:30 0.149706 0.073277 BFGS: 805 16:12:30 0.147727 0.072886 BFGS: 806 16:12:30 0.145731 0.072478 BFGS: 807 16:12:30 0.143719 0.072052 BFGS: 808 16:12:30 0.141690 0.071607 BFGS: 809 16:12:30 0.139645 0.071142 BFGS: 810 16:12:30 0.137582 0.070657 BFGS: 811 16:12:30 0.135491 0.070152 BFGS: 812 16:12:30 0.133406 0.069643 BFGS: 813 16:12:30 0.131326 0.069130 BFGS: 814 16:12:30 0.129252 0.068613 BFGS: 815 16:12:30 0.127184 0.068091 BFGS: 816 16:12:30 0.125122 0.067566 BFGS: 817 16:12:30 0.123068 0.067037 BFGS: 818 16:12:31 0.121020 0.066503 BFGS: 819 16:12:31 0.118979 0.065966 BFGS: 820 16:12:31 0.116946 0.065425 BFGS: 821 16:12:31 0.114921 0.064880 BFGS: 822 16:12:31 0.112904 0.064331 BFGS: 823 16:12:31 0.110895 0.063779 BFGS: 824 16:12:31 0.108894 0.063222 BFGS: 825 16:12:31 0.106902 0.062662 BFGS: 826 16:12:31 0.104919 0.062098 BFGS: 827 16:12:31 0.102946 0.061530 BFGS: 828 16:12:31 0.100982 0.060959 BFGS: 829 16:12:31 0.099027 0.060384 BFGS: 830 16:12:31 0.097083 0.059806 BFGS: 831 16:12:31 0.095149 0.059223 BFGS: 832 16:12:31 0.093226 0.058638 BFGS: 833 16:12:31 0.091314 0.058048 BFGS: 834 16:12:31 0.089412 0.057455 BFGS: 835 16:12:31 0.087522 0.056859 BFGS: 836 16:12:31 0.085644 0.056259 BFGS: 837 16:12:31 0.083777 0.055656 BFGS: 838 16:12:31 0.081923 0.055049 BFGS: 839 16:12:31 0.080080 0.054439 BFGS: 840 16:12:31 0.078251 0.053825 BFGS: 841 16:12:31 0.076435 0.053208 BFGS: 842 16:12:32 0.074631 0.052587 BFGS: 843 16:12:32 0.072841 0.051964 BFGS: 844 16:12:32 0.071065 0.051337 BFGS: 845 16:12:32 0.069303 0.050706 BFGS: 846 16:12:32 0.067555 0.050072 BFGS: 847 16:12:32 0.065822 0.049435 BFGS: 848 16:12:32 0.064103 0.048795 BFGS: 849 16:12:32 0.062400 0.048151 BFGS: 850 16:12:32 0.060712 0.047504 BFGS: 851 16:12:32 0.059044 0.046856 BFGS: 852 16:12:32 0.057403 0.046209 BFGS: 853 16:12:32 0.055789 0.045564 BFGS: 854 16:12:32 0.054201 0.044920 BFGS: 855 16:12:32 0.052639 0.044277 BFGS: 856 16:12:32 0.051104 0.043636 BFGS: 857 16:12:32 0.049594 0.042997 BFGS: 858 16:12:32 0.048110 0.042359 BFGS: 859 16:12:32 0.046652 0.041722 BFGS: 860 16:12:32 0.045219 0.041087 BFGS: 861 16:12:32 0.043811 0.040453 BFGS: 862 16:12:33 0.042429 0.039820 BFGS: 863 16:12:33 0.041071 0.039189 BFGS: 864 16:12:33 0.039738 0.038559 BFGS: 865 16:12:33 0.038430 0.037931 BFGS: 866 16:12:33 0.037146 0.037304 BFGS: 867 16:12:33 0.035887 0.036678 BFGS: 868 16:12:33 0.034652 0.036054 BFGS: 869 16:12:33 0.033440 0.035430 BFGS: 870 16:12:33 0.032253 0.034809 BFGS: 871 16:12:33 0.031089 0.034188 BFGS: 872 16:12:33 0.029948 0.033569 BFGS: 873 16:12:33 0.028832 0.032951 BFGS: 874 16:12:33 0.027738 0.032334 BFGS: 875 16:12:34 0.026668 0.031719 BFGS: 876 16:12:34 0.025620 0.031104 BFGS: 877 16:12:34 0.024596 0.030491 BFGS: 878 16:12:34 0.023594 0.029880 BFGS: 879 16:12:34 0.022616 0.029269 BFGS: 880 16:12:34 0.021659 0.028660 BFGS: 881 16:12:34 0.020726 0.028052 BFGS: 882 16:12:34 0.019814 0.027445 BFGS: 883 16:12:34 0.018925 0.026840 BFGS: 884 16:12:34 0.018059 0.026236 BFGS: 885 16:12:34 0.017214 0.025633 BFGS: 886 16:12:34 0.016392 0.025032 BFGS: 887 16:12:34 0.015592 0.024584 BFGS: 888 16:12:35 0.014813 0.024228 BFGS: 889 16:12:35 0.014057 0.023869 BFGS: 890 16:12:35 0.013323 0.023508 BFGS: 891 16:12:35 0.012610 0.023144 BFGS: 892 16:12:35 0.011920 0.022735 BFGS: 893 16:12:35 0.011249 0.022094 BFGS: 894 16:12:35 0.010602 0.021458 BFGS: 895 16:12:35 0.009979 0.020827 BFGS: 896 16:12:35 0.009379 0.020200 BFGS: 897 16:12:35 0.008802 0.019577 BFGS: 898 16:12:35 0.008246 0.018958 BFGS: 899 16:12:35 0.007711 0.018343 BFGS: 900 16:12:35 0.007197 0.017731 BFGS: 901 16:12:35 0.006703 0.017122 BFGS: 902 16:12:35 0.006230 0.016516 BFGS: 903 16:12:35 0.005776 0.015913 BFGS: 904 16:12:35 0.005341 0.015312 BFGS: 905 16:12:35 0.004925 0.014714 BFGS: 906 16:12:35 0.004527 0.014118 BFGS: 907 16:12:35 0.004148 0.013523 BFGS: 908 16:12:35 0.003786 0.012931 BFGS: 909 16:12:35 0.003442 0.012340 BFGS: 910 16:12:35 0.003116 0.011750 BFGS: 911 16:12:35 0.002807 0.011162 BFGS: 912 16:12:36 0.002514 0.010575 BFGS: 913 16:12:36 0.002239 0.009989 BFGS: 914 16:12:36 0.001980 0.009404 BFGS: 915 16:12:36 0.001738 0.008819 BFGS: 916 16:12:36 0.001512 0.008236 BFGS: 917 16:12:36 0.001302 0.007653 BFGS: 918 16:12:36 0.001108 0.007070 BFGS: 919 16:12:36 0.000930 0.006487 BFGS: 920 16:12:36 0.000768 0.005905 BFGS: 921 16:12:36 0.000622 0.005324 BFGS: 922 16:12:36 0.000491 0.004742 BFGS: 923 16:12:36 0.000376 0.004160 BFGS: 924 16:12:36 0.000276 0.003579 BFGS: 925 16:12:36 0.000192 0.002997 BFGS: 926 16:12:36 0.000123 0.002416 BFGS: 927 16:12:36 0.000070 0.001835 BFGS: 928 16:12:36 0.000032 0.001256 BFGS: 929 16:12:37 0.000009 0.000681 BFGS: 930 16:12:37 0.000001 0.000173 BFGS: 931 16:12:37 0.000000 0.000152 BFGS: 932 16:12:37 0.000000 0.000000 Minimization converged after 932 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 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 = [[0.48805307 0.22816805 0.60782588] [0.01194693 0.77183195 0.10782588] [0.51194693 0.72816805 0.89217412] [0.98805307 0.27183195 0.39217412] [0.51194693 0.77183195 0.39217412] [0.98805307 0.22816805 0.89217412] [0.48805307 0.27183195 0.10782588] [0.01194693 0.72816805 0.60782588] [0.31129782 0.48679337 0.05531589] [0.18870218 0.51320663 0.55531589] [0.68870218 0.98679337 0.44468411] [0.81129782 0.01320663 0.94468411] [0.68870218 0.51320663 0.94468411] [0.81129782 0.48679337 0.44468411] [0.31129782 0.01320663 0.55531589] [0.18870218 0.98679337 0.05531589] [0.42707956 0.51295506 0.77013327] [0.07292044 0.48704494 0.27013327] [0.57292044 0.01295506 0.72986673] [0.92707956 0.98704494 0.22986673] [0.57292044 0.48704494 0.22986673] [0.92707956 0.51295506 0.72986673] [0.42707956 0.98704494 0.27013327] [0.07292044 0.01295506 0.77013327]] cellpar = Cell([[17.001003100990246, 2.60075622030688e-33, 0.0], [3.610492412387962e-34, 22.292563657224825, 0.0], [0.0, 0.0, 18.597158290377102]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0