element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:36:09 267.918425 190.593504 BFGS: 1 16:36:09 165.731336 145.916224 BFGS: 2 16:36:09 128.655329 135.379745 BFGS: 3 16:36:10 101.368975 127.542925 BFGS: 4 16:36:10 75.584443 117.607752 BFGS: 5 16:36:10 52.982635 106.863207 BFGS: 6 16:36:10 38.260713 98.851583 BFGS: 7 16:36:10 26.935052 92.149072 BFGS: 8 16:36:10 18.533633 86.871706 BFGS: 9 16:36:10 11.968169 82.565694 BFGS: 10 16:36:11 6.624442 78.942405 BFGS: 11 16:36:11 2.138424 75.817534 BFGS: 12 16:36:11 -1.718169 73.069435 BFGS: 13 16:36:11 -4.868890 70.770774 BFGS: 14 16:36:11 -7.706485 68.664805 BFGS: 15 16:36:11 -10.503785 66.567881 BFGS: 16 16:36:11 -13.036866 64.640332 BFGS: 17 16:36:11 -15.190258 62.967020 BFGS: 18 16:36:11 -17.356924 61.274862 BFGS: 19 16:36:11 -19.361299 59.689640 BFGS: 20 16:36:11 -21.099451 58.285787 BFGS: 21 16:36:12 -22.735660 56.948732 BFGS: 22 16:36:12 -24.402908 55.584912 BFGS: 23 16:36:12 -25.870166 54.358850 BFGS: 24 16:36:12 -27.365452 53.110787 BFGS: 25 16:36:12 -28.779482 51.918287 BFGS: 26 16:36:12 -30.118594 50.776804 BFGS: 27 16:36:12 -31.390154 49.682441 BFGS: 28 16:36:12 -32.598446 48.631664 BFGS: 29 16:36:12 -33.677884 47.670016 BFGS: 30 16:36:13 -34.784578 46.689454 BFGS: 31 16:36:13 -35.842379 45.743371 BFGS: 32 16:36:13 -36.797294 44.867670 BFGS: 33 16:36:13 -37.684598 44.038426 BFGS: 34 16:36:13 -38.622800 43.176171 BFGS: 35 16:36:13 -39.523470 42.340469 BFGS: 36 16:36:13 -40.389167 41.530101 BFGS: 37 16:36:13 -41.221616 40.743908 BFGS: 38 16:36:13 -42.022049 39.980820 BFGS: 39 16:36:13 -42.792362 39.239802 BFGS: 40 16:36:13 -43.498694 38.541848 BFGS: 41 16:36:13 -44.170893 37.867518 BFGS: 42 16:36:13 -44.829273 37.204538 BFGS: 43 16:36:14 -45.499924 36.537010 BFGS: 44 16:36:14 -46.147151 35.886892 BFGS: 45 16:36:14 -46.749513 35.266355 BFGS: 46 16:36:14 -47.356002 34.647202 BFGS: 47 16:36:14 -47.942691 34.043013 BFGS: 48 16:36:14 -48.497102 33.459806 BFGS: 49 16:36:14 -49.048944 32.882857 BFGS: 50 16:36:14 -49.583478 32.318959 BFGS: 51 16:36:14 -50.100273 31.766690 BFGS: 52 16:36:14 -50.602699 31.226201 BFGS: 53 16:36:14 -51.094197 30.697707 BFGS: 54 16:36:14 -51.571818 30.180198 BFGS: 55 16:36:14 -52.036406 29.673426 BFGS: 56 16:36:14 -52.487707 29.177182 BFGS: 57 16:36:14 -52.926826 28.691197 BFGS: 58 16:36:14 -53.353539 28.215264 BFGS: 59 16:36:14 -53.769081 27.739933 BFGS: 60 16:36:14 -54.175162 27.276690 BFGS: 61 16:36:14 -54.569621 26.823652 BFGS: 62 16:36:14 -54.950915 26.379588 BFGS: 63 16:36:14 -55.323199 25.946315 BFGS: 64 16:36:14 -55.684760 25.522338 BFGS: 65 16:36:14 -56.034114 25.106223 BFGS: 66 16:36:14 -56.376447 24.701337 BFGS: 67 16:36:14 -56.709278 24.304837 BFGS: 68 16:36:14 -57.032579 23.916501 BFGS: 69 16:36:14 -57.348245 23.523337 BFGS: 70 16:36:14 -57.656838 23.141477 BFGS: 71 16:36:14 -57.955674 22.768239 BFGS: 72 16:36:14 -58.246270 22.403344 BFGS: 73 16:36:14 -58.528252 22.046523 BFGS: 74 16:36:14 -58.801897 21.697521 BFGS: 75 16:36:14 -59.067427 21.356102 BFGS: 76 16:36:14 -59.325119 21.022043 BFGS: 77 16:36:15 -59.576974 20.677460 BFGS: 78 16:36:15 -59.822859 20.344318 BFGS: 79 16:36:15 -60.061722 20.019268 BFGS: 80 16:36:15 -60.293104 19.701987 BFGS: 81 16:36:15 -60.517248 19.392180 BFGS: 82 16:36:15 -60.734376 19.089572 BFGS: 83 16:36:15 -60.944683 18.793906 BFGS: 84 16:36:15 -61.148387 18.504939 BFGS: 85 16:36:15 -61.345255 18.222462 BFGS: 86 16:36:15 -61.536279 17.946225 BFGS: 87 16:36:15 -61.721227 17.676050 BFGS: 88 16:36:15 -61.900124 17.411731 BFGS: 89 16:36:15 -62.073697 17.141520 BFGS: 90 16:36:15 -62.243328 16.880361 BFGS: 91 16:36:15 -62.407102 16.625306 BFGS: 92 16:36:15 -62.565604 16.376131 BFGS: 93 16:36:15 -62.718751 16.132629 BFGS: 94 16:36:15 -62.865814 15.894591 BFGS: 95 16:36:15 -63.007674 15.659172 BFGS: 96 16:36:15 -63.145867 15.430783 BFGS: 97 16:36:15 -63.278087 15.207424 BFGS: 98 16:36:15 -63.406818 14.988925 BFGS: 99 16:36:15 -63.530994 14.775147 BFGS: 100 16:36:15 -63.650729 14.565941 BFGS: 101 16:36:15 -63.765741 14.361175 BFGS: 102 16:36:15 -63.876948 14.160717 BFGS: 103 16:36:15 -63.984047 13.964443 BFGS: 104 16:36:15 -64.087138 13.772234 BFGS: 105 16:36:15 -64.185727 13.583978 BFGS: 106 16:36:16 -64.281035 13.399582 BFGS: 107 16:36:16 -64.371770 13.209662 BFGS: 108 16:36:16 -64.460457 13.026350 BFGS: 109 16:36:16 -64.545687 12.847095 BFGS: 110 16:36:16 -64.627277 12.671781 BFGS: 111 16:36:16 -64.705539 12.500257 BFGS: 112 16:36:16 -64.780345 12.332414 BFGS: 113 16:36:16 -64.850837 12.159886 BFGS: 114 16:36:16 -64.919429 11.993523 BFGS: 115 16:36:16 -64.985230 11.830972 BFGS: 116 16:36:16 -65.047838 11.672104 BFGS: 117 16:36:16 -65.106264 11.509152 BFGS: 118 16:36:16 -65.163422 11.352219 BFGS: 119 16:36:16 -65.217266 11.198987 BFGS: 120 16:36:16 -65.268560 11.049324 BFGS: 121 16:36:16 -65.315787 10.896111 BFGS: 122 16:36:16 -65.361995 10.748663 BFGS: 123 16:36:16 -65.405517 10.604759 BFGS: 124 16:36:16 -65.446462 10.464267 BFGS: 125 16:36:17 -65.484702 10.327077 BFGS: 126 16:36:17 -65.518985 10.186763 BFGS: 127 16:36:17 -65.550195 10.049978 BFGS: 128 16:36:17 -65.581493 9.946173 BFGS: 129 16:36:17 -65.610497 9.845925 BFGS: 130 16:36:17 -65.637258 9.747204 BFGS: 131 16:36:17 -65.661837 9.649981 BFGS: 132 16:36:17 -65.684068 9.554226 BFGS: 133 16:36:17 -65.703019 9.460410 BFGS: 134 16:36:17 -65.721310 9.367228 BFGS: 135 16:36:17 -65.737418 9.275433 BFGS: 136 16:36:18 -65.751755 9.185013 BFGS: 137 16:36:18 -65.764217 9.095933 BFGS: 138 16:36:18 -65.774819 9.008170 BFGS: 139 16:36:18 -65.783631 8.921700 BFGS: 140 16:36:18 -65.790663 8.836499 BFGS: 141 16:36:18 -65.795981 8.752546 BFGS: 142 16:36:18 -65.799628 8.669816 BFGS: 143 16:36:18 -65.801625 8.588289 BFGS: 144 16:36:18 -65.802043 8.507942 BFGS: 145 16:36:18 -65.800695 8.428758 BFGS: 146 16:36:18 -65.798027 8.350715 BFGS: 147 16:36:18 -65.793845 8.273793 BFGS: 148 16:36:18 -65.788060 8.197973 BFGS: 149 16:36:18 -65.781005 8.123237 BFGS: 150 16:36:18 -65.772578 8.049567 BFGS: 151 16:36:18 -65.762794 7.976948 BFGS: 152 16:36:18 -65.751681 7.905355 BFGS: 153 16:36:18 -65.739279 7.834779 BFGS: 154 16:36:18 -65.725443 7.765198 BFGS: 155 16:36:18 -65.710178 7.696597 BFGS: 156 16:36:18 -65.694089 7.628959 BFGS: 157 16:36:18 -65.676815 7.562270 BFGS: 158 16:36:18 -65.658037 7.496512 BFGS: 159 16:36:19 -65.638492 7.431672 BFGS: 160 16:36:19 -65.617494 7.367734 BFGS: 161 16:36:19 -65.595794 7.304684 BFGS: 162 16:36:19 -65.573041 7.242505 BFGS: 163 16:36:19 -65.549269 7.181185 BFGS: 164 16:36:19 -65.524517 7.120711 BFGS: 165 16:36:19 -65.498781 7.061066 BFGS: 166 16:36:19 -65.471917 7.002240 BFGS: 167 16:36:19 -65.444137 6.944218 BFGS: 168 16:36:19 -65.415630 6.886985 BFGS: 169 16:36:19 -65.386250 6.830532 BFGS: 170 16:36:19 -65.356010 6.774842 BFGS: 171 16:36:19 -65.324908 6.719907 BFGS: 172 16:36:19 -65.292975 6.665707 BFGS: 173 16:36:19 -65.260718 6.612054 BFGS: 174 16:36:19 -65.227212 6.559300 BFGS: 175 16:36:19 -65.193385 6.507064 BFGS: 176 16:36:19 -65.158458 6.455525 BFGS: 177 16:36:19 -65.123165 6.404671 BFGS: 178 16:36:19 -65.087176 6.354492 BFGS: 179 16:36:20 -65.050497 6.304978 BFGS: 180 16:36:20 -65.013140 6.256116 BFGS: 181 16:36:20 -64.975133 6.207897 BFGS: 182 16:36:20 -64.936483 6.160310 BFGS: 183 16:36:20 -64.897226 6.113345 BFGS: 184 16:36:20 -64.857355 6.066992 BFGS: 185 16:36:20 -64.816917 6.021250 BFGS: 186 16:36:20 -64.775413 5.976280 BFGS: 187 16:36:20 -64.733807 5.931701 BFGS: 188 16:36:20 -64.691661 5.887696 BFGS: 189 16:36:20 -64.648981 5.844254 BFGS: 190 16:36:20 -64.605609 5.801368 BFGS: 191 16:36:20 -64.561920 5.759029 BFGS: 192 16:36:21 -64.517743 5.717227 BFGS: 193 16:36:21 -64.471974 5.675953 BFGS: 194 16:36:21 -64.427611 5.634708 BFGS: 195 16:36:21 -64.383160 5.593987 BFGS: 196 16:36:21 -64.338265 5.553780 BFGS: 197 16:36:21 -64.293010 5.514089 BFGS: 198 16:36:21 -64.245290 5.475234 BFGS: 199 16:36:21 -64.198724 5.436523 BFGS: 200 16:36:21 -64.151839 5.398294 BFGS: 201 16:36:21 -64.104580 5.360535 BFGS: 202 16:36:21 -64.057060 5.323248 BFGS: 203 16:36:21 -64.007794 5.286760 BFGS: 204 16:36:21 -63.959109 5.250379 BFGS: 205 16:36:21 -63.910215 5.214443 BFGS: 206 16:36:21 -63.859402 5.179285 BFGS: 207 16:36:21 -63.809400 5.144206 BFGS: 208 16:36:22 -63.759225 5.109550 BFGS: 209 16:36:22 -63.708637 5.075648 BFGS: 210 16:36:22 -63.654268 5.042465 BFGS: 211 16:36:22 -63.602599 5.009024 BFGS: 212 16:36:23 -63.549300 4.976311 BFGS: 213 16:36:23 -63.496691 4.943634 BFGS: 214 16:36:23 -63.443879 4.911328 BFGS: 215 16:36:23 -63.390828 4.879389 BFGS: 216 16:36:23 -63.337585 4.847809 BFGS: 217 16:36:23 -63.284122 4.816587 BFGS: 218 16:36:24 -63.230479 4.785714 BFGS: 219 16:36:24 -63.176629 4.755188 BFGS: 220 16:36:24 -63.122625 4.725000 BFGS: 221 16:36:24 -63.068243 4.695151 BFGS: 222 16:36:24 -63.013985 4.665633 BFGS: 223 16:36:24 -62.957904 4.636797 BFGS: 224 16:36:24 -62.902838 4.607932 BFGS: 225 16:36:24 -62.847732 4.579381 BFGS: 226 16:36:24 -62.790991 4.551498 BFGS: 227 16:36:24 -62.735118 4.523567 BFGS: 228 16:36:24 -62.679128 4.495933 BFGS: 229 16:36:25 -62.622759 4.468593 BFGS: 230 16:36:25 -62.566548 4.441542 BFGS: 231 16:36:25 -62.510228 4.414775 BFGS: 232 16:36:25 -62.453804 4.388290 BFGS: 233 16:36:25 -62.397302 4.362081 BFGS: 234 16:36:25 -62.340709 4.336144 BFGS: 235 16:36:25 -62.284132 4.310481 BFGS: 236 16:36:25 -62.225763 4.285434 BFGS: 237 16:36:25 -62.168521 4.260303 BFGS: 238 16:36:25 -62.111354 4.235432 BFGS: 239 16:36:25 -62.052542 4.211152 BFGS: 240 16:36:25 -61.994850 4.186787 BFGS: 241 16:36:25 -61.935372 4.162994 BFGS: 242 16:36:26 -61.877084 4.139104 BFGS: 243 16:36:26 -61.818766 4.115448 BFGS: 244 16:36:26 -61.760420 4.092023 BFGS: 245 16:36:26 -61.702045 4.068826 BFGS: 246 16:36:26 -61.643805 4.045850 BFGS: 247 16:36:26 -61.583914 4.023442 BFGS: 248 16:36:26 -61.525268 4.000902 BFGS: 249 16:36:26 -61.465008 3.978920 BFGS: 250 16:36:26 -61.404897 3.957134 BFGS: 251 16:36:26 -61.344606 3.935551 BFGS: 252 16:36:26 -61.285651 3.913831 BFGS: 253 16:36:26 -61.225013 3.892638 BFGS: 254 16:36:27 -61.165742 3.871301 BFGS: 255 16:36:27 -61.104809 3.850479 BFGS: 256 16:36:27 -61.044567 3.829518 BFGS: 257 16:36:27 -60.984844 3.808733 BFGS: 258 16:36:27 -60.925149 3.788136 BFGS: 259 16:36:27 -60.865765 3.767749 BFGS: 260 16:36:27 -60.804576 3.747807 BFGS: 261 16:36:27 -60.744522 3.727732 BFGS: 262 16:36:27 -60.684670 3.707830 BFGS: 263 16:36:28 -60.625175 3.688134 BFGS: 264 16:36:28 -60.563828 3.668852 BFGS: 265 16:36:28 -60.503840 3.649431 BFGS: 266 16:36:28 -60.443896 3.630179 BFGS: 267 16:36:28 -60.384013 3.611094 BFGS: 268 16:36:28 -60.324182 3.592174 BFGS: 269 16:36:28 -60.264241 3.573425 BFGS: 270 16:36:28 -60.204528 3.554831 BFGS: 271 16:36:28 -60.144863 3.536396 BFGS: 272 16:36:28 -60.085259 3.518120 BFGS: 273 16:36:29 -60.025727 3.500001 BFGS: 274 16:36:29 -59.966245 3.482037 BFGS: 275 16:36:29 -59.906793 3.464224 BFGS: 276 16:36:29 -59.847865 3.446429 BFGS: 277 16:36:29 -59.788996 3.428786 BFGS: 278 16:36:29 -59.730039 3.411289 BFGS: 279 16:36:29 -59.671300 3.393945 BFGS: 280 16:36:29 -59.612634 3.376749 BFGS: 281 16:36:29 -59.554038 3.359699 BFGS: 282 16:36:29 -59.495510 3.342794 BFGS: 283 16:36:29 -59.437058 3.326031 BFGS: 284 16:36:30 -59.378663 3.309410 BFGS: 285 16:36:30 -59.320352 3.292929 BFGS: 286 16:36:30 -59.262105 3.276588 BFGS: 287 16:36:30 -59.203936 3.260383 BFGS: 288 16:36:30 -59.145837 3.244315 BFGS: 289 16:36:30 -59.087816 3.228381 BFGS: 290 16:36:30 -59.029866 3.212582 BFGS: 291 16:36:30 -58.971995 3.196914 BFGS: 292 16:36:30 -58.914204 3.181377 BFGS: 293 16:36:30 -58.856486 3.165970 BFGS: 294 16:36:30 -58.798843 3.150691 BFGS: 295 16:36:30 -58.741283 3.135540 BFGS: 296 16:36:30 -58.683798 3.120516 BFGS: 297 16:36:30 -58.626399 3.105615 BFGS: 298 16:36:30 -58.569071 3.090839 BFGS: 299 16:36:30 -58.511831 3.076184 BFGS: 300 16:36:30 -58.454665 3.061652 BFGS: 301 16:36:30 -58.397585 3.047241 BFGS: 302 16:36:30 -58.340582 3.032948 BFGS: 303 16:36:31 -58.283661 3.018774 BFGS: 304 16:36:31 -58.226831 3.004716 BFGS: 305 16:36:31 -58.170071 2.990775 BFGS: 306 16:36:31 -58.113401 2.976949 BFGS: 307 16:36:31 -58.056812 2.963237 BFGS: 308 16:36:31 -58.000308 2.949638 BFGS: 309 16:36:31 -57.943888 2.936151 BFGS: 310 16:36:31 -57.887548 2.922775 BFGS: 311 16:36:31 -57.831293 2.909509 BFGS: 312 16:36:31 -57.775126 2.896351 BFGS: 313 16:36:31 -57.719038 2.883302 BFGS: 314 16:36:31 -57.663040 2.870361 BFGS: 315 16:36:31 -57.607127 2.857526 BFGS: 316 16:36:31 -57.551294 2.844795 BFGS: 317 16:36:31 -57.495545 2.832169 BFGS: 318 16:36:31 -57.439888 2.819647 BFGS: 319 16:36:31 -57.384390 2.807224 BFGS: 320 16:36:31 -57.327953 2.795019 BFGS: 321 16:36:31 -57.272544 2.782766 BFGS: 322 16:36:32 -57.217226 2.770614 BFGS: 323 16:36:32 -57.161991 2.758561 BFGS: 324 16:36:32 -57.106840 2.746607 BFGS: 325 16:36:32 -57.051777 2.734749 BFGS: 326 16:36:32 -56.996797 2.722990 BFGS: 327 16:36:32 -56.942065 2.711334 BFGS: 328 16:36:32 -56.886620 2.699847 BFGS: 329 16:36:32 -56.831909 2.688337 BFGS: 330 16:36:32 -56.777287 2.676920 BFGS: 331 16:36:32 -56.722751 2.665596 BFGS: 332 16:36:32 -56.668300 2.654365 BFGS: 333 16:36:32 -56.613942 2.643225 BFGS: 334 16:36:32 -56.559657 2.632176 BFGS: 335 16:36:32 -56.505464 2.621217 BFGS: 336 16:36:32 -56.451355 2.610347 BFGS: 337 16:36:32 -56.397333 2.599565 BFGS: 338 16:36:32 -56.343395 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hitting the maximum of 10000 steps. Maximum force component: 1.8274716784651878e-08 eV/Angstrom Maximum stress component: 2.0769845922870248e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.13117973e-27 6.26007068e-01 2.50000000e-01] [3.24675128e-27 3.73992932e-01 7.50000000e-01] [5.00000000e-01 1.26007068e-01 2.50000000e-01] [5.00000000e-01 8.73992932e-01 7.50000000e-01] [3.29432037e-01 3.75543810e-01 2.50000000e-01] [6.70567963e-01 6.24456190e-01 7.50000000e-01] [6.70567963e-01 3.75543810e-01 2.50000000e-01] [3.29432037e-01 6.24456190e-01 7.50000000e-01] [8.29432037e-01 8.75543810e-01 2.50000000e-01] [1.70567963e-01 1.24456190e-01 7.50000000e-01] [1.70567963e-01 8.75543810e-01 2.50000000e-01] [8.29432037e-01 1.24456190e-01 7.50000000e-01]] cellpar = Cell([[17.231868286181562, 1.9233219491257449e-34, 0.0], [4.401055947522038e-34, 21.824686264049237, 0.0], [0.0, 0.0, 6.270871249415107]]) forces = [[-3.18598763e-31 -1.82747168e-08 9.66180697e-33] [ 5.30997938e-32 1.82747168e-08 -9.66180697e-33] [ 4.24798350e-31 -1.82747168e-08 -9.66180697e-33] [ 2.12399175e-31 1.82747168e-08 9.66180697e-33] [-5.60475877e-09 -1.37842560e-09 9.66180697e-33] [ 5.60475877e-09 1.37842560e-09 -9.66180697e-33] [ 5.60475877e-09 -1.37842560e-09 9.66180697e-33] [-5.60475877e-09 1.37842560e-09 -9.66180697e-33] [-5.60475877e-09 -1.37842560e-09 9.66180697e-33] [ 5.60475877e-09 1.37842560e-09 -9.66180697e-33] [ 5.60475877e-09 -1.37842560e-09 -9.66180697e-33] [-5.60475877e-09 1.37842560e-09 9.66180697e-33]] stress = [-2.07698459e-10 -9.49901584e-11 -1.94558513e-11 0.00000000e+00 0.00000000e+00 1.02421258e-36] energy per atom = -4.308257554250369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0