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 09:38:27 267.918425 190.593504 BFGS: 1 09:38:27 165.731336 145.916224 BFGS: 2 09:38:27 128.655329 135.379745 BFGS: 3 09:38:27 101.368975 127.542925 BFGS: 4 09:38:27 75.584443 117.607752 BFGS: 5 09:38:27 52.982635 106.863207 BFGS: 6 09:38:27 38.260713 98.851583 BFGS: 7 09:38:27 26.935052 92.149072 BFGS: 8 09:38:27 18.533578 86.871715 BFGS: 9 09:38:27 12.357348 82.819376 BFGS: 10 09:38:27 7.243126 79.355156 BFGS: 11 09:38:27 2.561654 76.105749 BFGS: 12 09:38:27 -1.436580 73.264598 BFGS: 13 09:38:27 -4.692046 70.895432 BFGS: 14 09:38:27 -7.846181 68.570195 BFGS: 15 09:38:27 -10.669357 66.454808 BFGS: 16 09:38:27 -13.222314 64.512972 BFGS: 17 09:38:27 -15.550726 62.717027 BFGS: 18 09:38:27 -17.689442 61.045450 BFGS: 19 09:38:27 -19.665767 59.481200 BFGS: 20 09:38:27 -21.501323 58.010576 BFGS: 21 09:38:27 -23.213613 56.622408 BFGS: 22 09:38:27 -24.816518 55.307500 BFGS: 23 09:38:28 -26.321880 54.058128 BFGS: 24 09:38:28 -27.740858 52.867844 BFGS: 25 09:38:28 -29.081086 51.731084 BFGS: 26 09:38:28 -30.349123 50.643096 BFGS: 27 09:38:28 -31.458079 49.665969 BFGS: 28 09:38:28 -32.617316 48.651084 BFGS: 29 09:38:28 -33.646712 47.726282 BFGS: 30 09:38:28 -34.634839 46.829049 BFGS: 31 09:38:28 -35.660552 45.904994 BFGS: 32 09:38:28 -36.582621 45.052274 BFGS: 33 09:38:28 -37.531612 44.181356 BFGS: 34 09:38:28 -38.443030 43.336989 BFGS: 35 09:38:28 -39.271555 42.549121 BFGS: 36 09:38:28 -40.070733 41.782011 BFGS: 37 09:38:28 -40.888665 41.003835 BFGS: 38 09:38:28 -41.676356 40.247328 BFGS: 39 09:38:28 -42.282197 39.594280 BFGS: 40 09:38:28 -43.090588 38.806877 BFGS: 41 09:38:28 -43.783012 38.101289 BFGS: 42 09:38:28 -44.503398 37.380867 BFGS: 43 09:38:28 -45.123998 36.728652 BFGS: 44 09:38:28 -45.785620 36.054346 BFGS: 45 09:38:28 -46.377793 35.426947 BFGS: 46 09:38:28 -46.922383 34.832500 BFGS: 47 09:38:28 -47.510554 34.216236 BFGS: 48 09:38:28 -48.076571 33.617469 BFGS: 49 09:38:28 -48.595704 33.049486 BFGS: 50 09:38:28 -49.123724 32.481379 BFGS: 51 09:38:28 -49.633457 31.927933 BFGS: 52 09:38:28 -50.125263 31.388598 BFGS: 53 09:38:28 -50.476901 30.926931 BFGS: 54 09:38:28 -50.959858 30.390645 BFGS: 55 09:38:28 -51.411575 29.877580 BFGS: 56 09:38:28 -51.834975 29.385359 BFGS: 57 09:38:28 -52.233665 28.911929 BFGS: 58 09:38:28 -52.609598 28.455576 BFGS: 59 09:38:28 -52.970263 28.009367 BFGS: 60 09:38:28 -53.324675 27.572537 BFGS: 61 09:38:28 -53.668567 27.144871 BFGS: 62 09:38:28 -53.999284 26.726117 BFGS: 63 09:38:28 -54.326228 26.316214 BFGS: 64 09:38:28 -54.643517 25.914550 BFGS: 65 09:38:28 -54.951826 25.520916 BFGS: 66 09:38:28 -55.250988 25.135113 BFGS: 67 09:38:28 -55.541618 24.756953 BFGS: 68 09:38:28 -55.823733 24.386252 BFGS: 69 09:38:28 -56.097578 24.022828 BFGS: 70 09:38:28 -56.362947 23.666509 BFGS: 71 09:38:28 -56.620651 23.317134 BFGS: 72 09:38:28 -56.870774 22.974540 BFGS: 73 09:38:28 -57.113218 22.624326 BFGS: 74 09:38:28 -57.352681 22.283109 BFGS: 75 09:38:28 -57.584408 21.949430 BFGS: 76 09:38:28 -57.809293 21.622990 BFGS: 77 09:38:28 -58.026640 21.287962 BFGS: 78 09:38:28 -58.241089 20.962704 BFGS: 79 09:38:28 -58.448731 20.645278 BFGS: 80 09:38:28 -58.649087 20.335372 BFGS: 81 09:38:28 -58.843113 20.032639 BFGS: 82 09:38:28 -59.029852 19.724520 BFGS: 83 09:38:28 -59.214152 19.425802 BFGS: 84 09:38:28 -59.392095 19.134427 BFGS: 85 09:38:28 -59.563878 18.850084 BFGS: 86 09:38:28 -59.729686 18.572484 BFGS: 87 09:38:28 -59.889704 18.301362 BFGS: 88 09:38:28 -60.044108 18.036469 BFGS: 89 09:38:28 -60.191854 17.777573 BFGS: 90 09:38:28 -60.335104 17.524445 BFGS: 91 09:38:28 -60.472334 17.265857 BFGS: 92 09:38:28 -60.607996 17.015427 BFGS: 93 09:38:28 -60.738193 16.770907 BFGS: 94 09:38:28 -60.863865 16.532136 BFGS: 95 09:38:28 -60.983035 16.288583 BFGS: 96 09:38:28 -61.100796 16.053088 BFGS: 97 09:38:28 -61.214313 15.823323 BFGS: 98 09:38:28 -61.322910 15.599059 BFGS: 99 09:38:28 -61.427514 15.380084 BFGS: 100 09:38:28 -61.527280 15.166195 BFGS: 101 09:38:28 -61.623407 14.957206 BFGS: 102 09:38:28 -61.713862 14.748845 BFGS: 103 09:38:28 -61.802667 14.546725 BFGS: 104 09:38:28 -61.887606 14.349194 BFGS: 105 09:38:28 -61.968589 14.156094 BFGS: 106 09:38:28 -62.046092 13.967265 BFGS: 107 09:38:28 -62.119651 13.782552 BFGS: 108 09:38:28 -62.190100 13.601848 BFGS: 109 09:38:28 -62.257162 13.425011 BFGS: 110 09:38:28 -62.320846 13.251928 BFGS: 111 09:38:28 -62.381361 13.082463 BFGS: 112 09:38:28 -62.438752 12.916519 BFGS: 113 09:38:28 -62.493058 12.753991 BFGS: 114 09:38:28 -62.544349 12.594781 BFGS: 115 09:38:28 -62.592527 12.438802 BFGS: 116 09:38:28 -62.636403 12.281101 BFGS: 117 09:38:28 -62.679620 12.128172 BFGS: 118 09:38:28 -62.720108 11.978429 BFGS: 119 09:38:28 -62.757881 11.831783 BFGS: 120 09:38:28 -62.793033 11.688140 BFGS: 121 09:38:28 -62.825648 11.547416 BFGS: 122 09:38:28 -62.855739 11.409526 BFGS: 123 09:38:28 -62.883419 11.274392 BFGS: 124 09:38:28 -62.908126 11.141943 BFGS: 125 09:38:28 -62.931064 11.012106 BFGS: 126 09:38:28 -62.951750 10.884810 BFGS: 127 09:38:28 -62.970203 10.759988 BFGS: 128 09:38:28 -62.986498 10.637579 BFGS: 129 09:38:28 -63.000657 10.517523 BFGS: 130 09:38:28 -63.012756 10.399759 BFGS: 131 09:38:28 -63.022824 10.284229 BFGS: 132 09:38:28 -63.030742 10.170880 BFGS: 133 09:38:28 -63.036896 10.059663 BFGS: 134 09:38:28 -63.041184 9.950523 BFGS: 135 09:38:28 -63.043443 9.843410 BFGS: 136 09:38:28 -63.044079 9.738281 BFGS: 137 09:38:28 -63.042946 9.635088 BFGS: 138 09:38:28 -63.039750 9.533785 BFGS: 139 09:38:28 -63.035230 9.434330 BFGS: 140 09:38:28 -63.028709 9.336682 BFGS: 141 09:38:28 -63.020940 9.240800 BFGS: 142 09:38:28 -63.011267 9.146644 BFGS: 143 09:38:28 -63.000243 9.054179 BFGS: 144 09:38:28 -62.987716 8.963360 BFGS: 145 09:38:29 -62.973921 8.874162 BFGS: 146 09:38:29 -62.958704 8.786547 BFGS: 147 09:38:29 -62.942105 8.700477 BFGS: 148 09:38:29 -62.924128 8.615925 BFGS: 149 09:38:29 -62.904844 8.532855 BFGS: 150 09:38:29 -62.884267 8.451234 BFGS: 151 09:38:29 -62.862251 8.371037 BFGS: 152 09:38:29 -62.839164 8.292233 BFGS: 153 09:38:29 -62.814886 8.214792 BFGS: 154 09:38:29 -62.789431 8.142681 BFGS: 155 09:38:29 -62.762840 8.073091 BFGS: 156 09:38:29 -62.735122 8.004469 BFGS: 157 09:38:29 -62.706312 7.936802 BFGS: 158 09:38:29 -62.676440 7.870073 BFGS: 159 09:38:29 -62.645529 7.804268 BFGS: 160 09:38:29 -62.613603 7.739373 BFGS: 161 09:38:29 -62.580701 7.675371 BFGS: 162 09:38:29 -62.546811 7.612252 BFGS: 163 09:38:29 -62.512004 7.549998 BFGS: 164 09:38:29 -62.476095 7.488599 BFGS: 165 09:38:29 -62.439475 7.428038 BFGS: 166 09:38:29 -62.400852 7.368301 BFGS: 167 09:38:29 -62.363773 7.308839 BFGS: 168 09:38:29 -62.325854 7.250189 BFGS: 169 09:38:29 -62.287122 7.192339 BFGS: 170 09:38:29 -62.247583 7.135275 BFGS: 171 09:38:29 -62.207265 7.078986 BFGS: 172 09:38:29 -62.166197 7.023458 BFGS: 173 09:38:29 -62.124368 6.968681 BFGS: 174 09:38:29 -62.081386 6.914632 BFGS: 175 09:38:29 -62.038524 6.861005 BFGS: 176 09:38:29 -61.995339 6.808097 BFGS: 177 09:38:29 -61.951504 6.755896 BFGS: 178 09:38:29 -61.907021 6.704392 BFGS: 179 09:38:29 -61.861888 6.653574 BFGS: 180 09:38:29 -61.815585 6.603434 BFGS: 181 09:38:29 -61.769253 6.553956 BFGS: 182 09:38:29 -61.723578 6.505126 BFGS: 183 09:38:29 -61.672891 6.457448 BFGS: 184 09:38:29 -61.624660 6.409762 BFGS: 185 09:38:29 -61.577295 6.362695 BFGS: 186 09:38:29 -61.524280 6.316857 BFGS: 187 09:38:29 -61.474245 6.270821 BFGS: 188 09:38:29 -61.423744 6.225377 BFGS: 189 09:38:29 -61.372794 6.180517 BFGS: 190 09:38:29 -61.321039 6.136230 BFGS: 191 09:38:29 -61.270764 6.092496 BFGS: 192 09:38:29 -61.216823 6.049810 BFGS: 193 09:38:29 -61.160975 6.007672 BFGS: 194 09:38:29 -61.107802 5.965455 BFGS: 195 09:38:29 -61.054276 5.923770 BFGS: 196 09:38:29 -61.000394 5.882606 BFGS: 197 09:38:29 -60.946015 5.841959 BFGS: 198 09:38:29 -60.890452 5.802093 BFGS: 199 09:38:29 -60.835517 5.762402 BFGS: 200 09:38:29 -60.780277 5.723203 BFGS: 201 09:38:29 -60.724733 5.684489 BFGS: 202 09:38:29 -60.669009 5.646253 BFGS: 203 09:38:29 -60.611890 5.608761 BFGS: 204 09:38:29 -60.555448 5.571407 BFGS: 205 09:38:29 -60.498854 5.534510 BFGS: 206 09:38:29 -60.440902 5.498337 BFGS: 207 09:38:29 -60.383478 5.462280 BFGS: 208 09:38:29 -60.326130 5.426656 BFGS: 209 09:38:29 -60.267358 5.391743 BFGS: 210 09:38:29 -60.208434 5.357243 BFGS: 211 09:38:29 -60.150410 5.322832 BFGS: 212 09:38:29 -60.091015 5.289108 BFGS: 213 09:38:29 -60.032438 5.255459 BFGS: 214 09:38:29 -59.973510 5.222205 BFGS: 215 09:38:29 -59.914591 5.189343 BFGS: 216 09:38:29 -59.855507 5.156868 BFGS: 217 09:38:29 -59.796287 5.124770 BFGS: 218 09:38:29 -59.736916 5.093046 BFGS: 219 09:38:29 -59.677225 5.061692 BFGS: 220 09:38:29 -59.617596 5.030699 BFGS: 221 09:38:29 -59.557827 5.000064 BFGS: 222 09:38:29 -59.498069 4.969781 BFGS: 223 09:38:29 -59.437002 4.940123 BFGS: 224 09:38:29 -59.376663 4.910477 BFGS: 225 09:38:29 -59.316542 4.881166 BFGS: 226 09:38:29 -59.255108 4.852470 BFGS: 227 09:38:29 -59.194601 4.823771 BFGS: 228 09:38:29 -59.134039 4.795391 BFGS: 229 09:38:29 -59.073389 4.767329 BFGS: 230 09:38:29 -59.012677 4.739578 BFGS: 231 09:38:29 -58.951901 4.712137 BFGS: 232 09:38:29 -58.891065 4.684999 BFGS: 233 09:38:29 -58.830186 4.658158 BFGS: 234 09:38:29 -58.769241 4.631613 BFGS: 235 09:38:29 -58.708407 4.605353 BFGS: 236 09:38:29 -58.646286 4.579659 BFGS: 237 09:38:29 -58.585193 4.553920 BFGS: 238 09:38:29 -58.524181 4.528455 BFGS: 239 09:38:29 -58.461951 4.503536 BFGS: 240 09:38:29 -58.400866 4.478559 BFGS: 241 09:38:29 -58.338568 4.454117 BFGS: 242 09:38:29 -58.277312 4.429611 BFGS: 243 09:38:29 -58.215872 4.405367 BFGS: 244 09:38:29 -58.154615 4.381372 BFGS: 245 09:38:29 -58.093353 4.357628 BFGS: 246 09:38:29 -58.032247 4.334132 BFGS: 247 09:38:29 -57.969917 4.311133 BFGS: 248 09:38:29 -57.908830 4.288059 BFGS: 249 09:38:29 -57.846387 4.265495 BFGS: 250 09:38:29 -57.784262 4.243135 BFGS: 251 09:38:29 -57.721974 4.220986 BFGS: 252 09:38:29 -57.661033 4.198775 BFGS: 253 09:38:29 -57.598806 4.177009 BFGS: 254 09:38:29 -57.537960 4.155173 BFGS: 255 09:38:29 -57.475673 4.133778 BFGS: 256 09:38:29 -57.414743 4.112287 BFGS: 257 09:38:29 -57.353846 4.091008 BFGS: 258 09:38:29 -57.292996 4.069938 BFGS: 259 09:38:29 -57.232294 4.049107 BFGS: 260 09:38:29 -57.170389 4.028655 BFGS: 261 09:38:29 -57.109745 4.008116 BFGS: 262 09:38:29 -57.049164 3.987776 BFGS: 263 09:38:29 -56.988890 3.967655 BFGS: 264 09:38:29 -56.927273 3.947908 BFGS: 265 09:38:29 -56.866937 3.928065 BFGS: 266 09:38:30 -56.806665 3.908409 BFGS: 267 09:38:30 -56.746461 3.888940 BFGS: 268 09:38:30 -56.686321 3.869652 BFGS: 269 09:38:30 -56.626251 3.850546 BFGS: 270 09:38:30 -56.566249 3.831619 BFGS: 271 09:38:30 -56.506319 3.812867 BFGS: 272 09:38:30 -56.446464 3.794290 BFGS: 273 09:38:30 -56.386680 3.775884 BFGS: 274 09:38:30 -56.326972 3.757647 BFGS: 275 09:38:30 -56.267194 3.739569 BFGS: 276 09:38:30 -56.207635 3.721666 BFGS: 277 09:38:30 -56.148128 3.703932 BFGS: 278 09:38:30 -56.089107 3.686241 BFGS: 279 09:38:30 -56.030164 3.668710 BFGS: 280 09:38:30 -55.971307 3.651338 BFGS: 281 09:38:30 -55.912529 3.634123 BFGS: 282 09:38:30 -55.853835 3.617063 BFGS: 283 09:38:30 -55.795222 3.600156 BFGS: 284 09:38:30 -55.736691 3.583401 BFGS: 285 09:38:30 -55.678247 3.566796 BFGS: 286 09:38:30 -55.619890 3.550338 BFGS: 287 09:38:30 -55.561618 3.534027 BFGS: 288 09:38:30 -55.503435 3.517860 BFGS: 289 09:38:30 -55.445333 3.501836 BFGS: 290 09:38:30 -55.387321 3.485953 BFGS: 291 09:38:30 -55.329401 3.470210 BFGS: 292 09:38:30 -55.271566 3.454604 BFGS: 293 09:38:30 -55.213825 3.439135 BFGS: 294 09:38:30 -55.156176 3.423800 BFGS: 295 09:38:30 -55.098616 3.408598 BFGS: 296 09:38:30 -55.041145 3.393528 BFGS: 297 09:38:30 -54.983769 3.378588 BFGS: 298 09:38:30 -54.926479 3.363777 BFGS: 299 09:38:30 -54.869290 3.349093 BFGS: 300 09:38:30 -54.812195 3.334534 BFGS: 301 09:38:30 -54.755188 3.320100 BFGS: 302 09:38:30 -54.698279 3.305789 BFGS: 303 09:38:30 -54.641166 3.291618 BFGS: 304 09:38:30 -54.584445 3.277547 BFGS: 305 09:38:30 -54.527819 3.263595 BFGS: 306 09:38:30 -54.471282 3.249761 BFGS: 307 09:38:30 -54.414846 3.236044 BFGS: 308 09:38:30 -54.358509 3.222441 BFGS: 309 09:38:30 -54.302260 3.208952 BFGS: 310 09:38:30 -54.246114 3.195575 BFGS: 311 09:38:30 -54.190062 3.182311 BFGS: 312 09:38:30 -54.134108 3.169156 BFGS: 313 09:38:30 -54.078252 3.156110 BFGS: 314 09:38:30 -54.022490 3.143172 BFGS: 315 09:38:30 -53.966826 3.130340 BFGS: 316 09:38:30 -53.911260 3.117615 BFGS: 317 09:38:30 -53.855793 3.104992 BFGS: 318 09:38:30 -53.800425 3.092474 BFGS: 319 09:38:30 -53.745177 3.080053 BFGS: 320 09:38:30 -53.689586 3.067811 BFGS: 321 09:38:30 -53.634606 3.055559 BFGS: 322 09:38:30 -53.579719 3.043407 BFGS: 323 09:38:30 -53.524941 3.031352 BFGS: 324 09:38:30 -53.470247 3.019395 BFGS: 325 09:38:30 -53.415657 3.007533 BFGS: 326 09:38:30 -53.361167 2.995766 BFGS: 327 09:38:30 -53.306895 2.984093 BFGS: 328 09:38:30 -53.252167 2.972578 BFGS: 329 09:38:30 -53.198080 2.961052 BFGS: 330 09:38:30 -53.144090 2.949617 BFGS: 331 09:38:30 -53.089929 2.938248 BFGS: 332 09:38:30 -53.036138 2.926994 BFGS: 333 09:38:30 -52.982436 2.915829 BFGS: 334 09:38:30 -52.928838 2.904750 BFGS: 335 09:38:30 -52.875333 2.893759 BFGS: 336 09:38:30 -52.821928 2.882853 BFGS: 337 09:38:30 -52.768620 2.872033 BFGS: 338 09:38:30 -52.715409 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0.008155 BFGS: 1377 09:39:10 -51.777084 0.012590 BFGS: 1378 09:39:10 -51.777617 0.012378 BFGS: 1379 09:39:11 -51.781335 0.012155 BFGS: 1380 09:39:11 -51.783870 0.012083 BFGS: 1381 09:39:11 -51.788302 0.011903 BFGS: 1382 09:39:11 -51.793973 0.011581 BFGS: 1383 09:39:11 -51.801131 0.011071 BFGS: 1384 09:39:11 -51.807390 0.010555 BFGS: 1385 09:39:11 -51.812804 0.010134 BFGS: 1386 09:39:11 -51.822073 0.009797 BFGS: 1387 09:39:11 -51.842872 0.009895 BFGS: 1388 09:39:11 -51.889080 0.010595 BFGS: 1389 09:39:11 -51.943368 0.012478 BFGS: 1390 09:39:11 -52.004624 0.017229 BFGS: 1391 09:39:11 -51.976386 0.009408 BFGS: 1392 09:39:11 -51.981902 0.006361 BFGS: 1393 09:39:12 -51.996274 0.006511 BFGS: 1394 09:39:12 -52.015376 0.006196 BFGS: 1395 09:39:12 -52.050274 0.015776 BFGS: 1396 09:39:12 -52.023830 0.005752 BFGS: 1397 09:39:12 -52.029645 0.005518 BFGS: 1398 09:39:12 -52.120391 0.018839 BFGS: 1399 09:39:12 -52.050142 0.004809 BFGS: 1400 09:39:12 -52.064243 0.004356 BFGS: 1401 09:39:12 -52.154679 0.002088 BFGS: 1402 09:39:12 -52.213792 0.001884 BFGS: 1403 09:39:12 -52.219688 0.001038 BFGS: 1404 09:39:12 -52.219266 0.000033 BFGS: 1405 09:39:12 -52.218433 0.021234 BFGS: 1406 09:39:13 -52.217400 0.000052 BFGS: 1407 09:39:13 -52.217401 0.000023 BFGS: 1408 09:39:13 -52.217402 0.000023 BFGS: 1409 09:39:13 -52.217404 0.000023 BFGS: 1410 09:39:13 -52.217407 0.000023 BFGS: 1411 09:39:13 -52.217420 0.000023 BFGS: 1412 09:39:13 -52.217455 0.000022 BFGS: 1413 09:39:13 -52.217540 0.000020 BFGS: 1414 09:39:13 -52.217729 0.000021 BFGS: 1415 09:39:13 -52.218012 0.000021 BFGS: 1416 09:39:13 -52.218236 0.000012 BFGS: 1417 09:39:13 -52.218260 0.000003 BFGS: 1418 09:39:13 -52.218214 0.000000 BFGS: 1419 09:39:13 -52.218199 0.000000 BFGS: 1420 09:39:13 -52.218199 0.000000 BFGS: 1421 09:39:14 -52.218199 0.000000 BFGS: 1422 09:39:14 -52.218200 0.000000 BFGS: 1423 09:39:14 -52.218199 0.000000 BFGS: 1424 09:39:14 -52.218199 0.000000 BFGS: 1425 09:39:14 -52.218199 0.000000 BFGS: 1426 09:39:14 -52.218200 0.000000 BFGS: 1427 09:39:14 -52.218200 0.000000 BFGS: 1428 09:39:14 -52.218199 0.000000 BFGS: 1429 09:39:14 -52.218199 0.000000 BFGS: 1430 09:39:14 -52.218200 0.000000 BFGS: 1431 09:39:14 -52.218199 0.000000 BFGS: 1432 09:39:14 -52.218199 0.000000 BFGS: 1433 09:39:14 -52.218199 0.000000 BFGS: 1434 09:39:14 -52.218200 0.000000 BFGS: 1435 09:39:14 -52.218199 0.000000 Minimization converged after 1435 steps. Maximum force component: 2.5469414996142323e-09 eV/Angstrom Maximum stress component: 7.762688322084788e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.38978172e-34 8.33304586e-01 2.50000000e-01] [3.05199873e-33 1.66695414e-01 7.50000000e-01] [5.00000000e-01 3.33304586e-01 2.50000000e-01] [5.00000000e-01 6.66695414e-01 7.50000000e-01] [3.33336967e-01 8.33304508e-01 2.50000000e-01] [6.66663033e-01 1.66695492e-01 7.50000000e-01] [6.66663033e-01 8.33304508e-01 2.50000000e-01] [3.33336967e-01 1.66695492e-01 7.50000000e-01] [8.33336967e-01 3.33304508e-01 2.50000000e-01] [1.66663033e-01 6.66695492e-01 7.50000000e-01] [1.66663033e-01 3.33304508e-01 2.50000000e-01] [8.33336967e-01 6.66695492e-01 7.50000000e-01]] cellpar = Cell([[19.4736100048695, -8.702429442505157e-35, 0.0], [2.3896091731385236e-35, 11.241238831130213, 0.0], [0.0, 0.0, 10.615821847110622]]) forces = [[ 1.20015388e-31 2.46319288e-09 0.00000000e+00] [-1.20015388e-31 -2.46319288e-09 0.00000000e+00] [ 1.20015388e-31 2.46319288e-09 0.00000000e+00] [-1.20015388e-31 -2.46319288e-09 0.00000000e+00] [ 1.02876791e-09 -2.54694150e-09 3.27125267e-32] [-1.02876791e-09 2.54694150e-09 -3.27125267e-32] [-1.02876791e-09 -2.54694150e-09 0.00000000e+00] [ 1.02876791e-09 2.54694150e-09 0.00000000e+00] [ 1.02876791e-09 -2.54694150e-09 0.00000000e+00] [-1.02876791e-09 2.54694150e-09 0.00000000e+00] [-1.02876791e-09 -2.54694150e-09 -3.27125267e-32] [ 1.02876791e-09 2.54694150e-09 3.27125267e-32]] stress = [-5.48346223e-11 -2.14138662e-11 -7.76268832e-11 0.00000000e+00 0.00000000e+00 1.01396317e-46] energy per atom = -4.351516613545621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.