element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:04 -91.321273 74.1385 BFGS: 1 16:21:04 -93.259608 69.1944 BFGS: 2 16:21:04 -92.003465 65.9827 BFGS: 3 16:21:04 -91.328511 62.6658 BFGS: 4 16:21:04 -90.619808 59.5657 BFGS: 5 16:21:04 -89.936766 56.6843 BFGS: 6 16:21:04 -89.281065 53.9921 BFGS: 7 16:21:04 -88.654362 51.4669 BFGS: 8 16:21:04 -88.064857 49.1179 BFGS: 9 16:21:04 -87.514758 46.9341 BFGS: 10 16:21:04 -87.004473 44.9032 BFGS: 11 16:21:04 -86.533824 43.0124 BFGS: 12 16:21:04 -86.101995 41.2483 BFGS: 13 16:21:04 -85.708712 39.5969 BFGS: 14 16:21:04 -85.354778 38.0431 BFGS: 15 16:21:04 -85.042720 36.5697 BFGS: 16 16:21:04 -84.777269 35.1576 BFGS: 17 16:21:04 -84.563781 33.7860 BFGS: 18 16:21:04 -84.405991 32.4350 BFGS: 19 16:21:04 -84.302276 31.0884 BFGS: 20 16:21:04 -84.243560 29.7607 BFGS: 21 16:21:04 -84.210532 28.5002 BFGS: 22 16:21:04 -84.179023 27.3099 BFGS: 23 16:21:04 -84.129836 26.1915 BFGS: 24 16:21:04 -84.049997 25.1443 BFGS: 25 16:21:04 -83.932387 24.1656 BFGS: 26 16:21:04 -83.774420 24.5447 BFGS: 27 16:21:04 -83.385371 22.3990 BFGS: 28 16:21:04 -83.192231 21.5956 BFGS: 29 16:21:04 -82.931359 20.8445 BFGS: 30 16:21:04 -82.622030 20.1390 BFGS: 31 16:21:04 -82.276049 19.4738 BFGS: 32 16:21:04 -81.901224 18.8444 BFGS: 33 16:21:04 -81.503064 18.2473 BFGS: 34 16:21:04 -81.085605 17.6796 BFGS: 35 16:21:04 -80.652151 17.6569 BFGS: 36 16:21:04 -80.135881 17.0943 BFGS: 37 16:21:04 -79.624466 16.5939 BFGS: 38 16:21:04 -79.114473 16.2076 BFGS: 39 16:21:04 -78.604445 15.8317 BFGS: 40 16:21:04 -78.093992 15.4659 BFGS: 41 16:21:04 -77.583364 15.1101 BFGS: 42 16:21:04 -77.073005 14.7643 BFGS: 43 16:21:04 -76.563658 14.4282 BFGS: 44 16:21:04 -76.056079 14.1016 BFGS: 45 16:21:04 -75.551106 13.7842 BFGS: 46 16:21:04 -75.049362 12.5272 BFGS: 47 16:21:04 -74.634175 13.0798 BFGS: 48 16:21:04 -74.148037 11.9451 BFGS: 49 16:21:04 -73.728030 12.4510 BFGS: 50 16:21:04 -73.238182 11.3657 BFGS: 51 16:21:04 -72.809264 11.0764 BFGS: 52 16:21:04 -72.360442 11.3633 BFGS: 53 16:21:04 -71.869703 11.2561 BFGS: 54 16:21:04 -71.368523 10.2887 BFGS: 55 16:21:04 -70.924634 10.0348 BFGS: 56 16:21:04 -70.477101 9.7918 BFGS: 57 16:21:04 -70.030121 9.5585 BFGS: 58 16:21:04 -69.586431 9.3339 BFGS: 59 16:21:04 -69.151393 9.1188 BFGS: 60 16:21:04 -68.728393 9.1911 BFGS: 61 16:21:04 -68.303864 8.9809 BFGS: 62 16:21:04 -67.892436 8.7787 BFGS: 63 16:21:04 -67.493487 8.5842 BFGS: 64 16:21:04 -67.106439 8.3965 BFGS: 65 16:21:04 -66.730689 8.2152 BFGS: 66 16:21:04 -66.365749 8.0397 BFGS: 67 16:21:04 -66.011162 7.8694 BFGS: 68 16:21:04 -65.666517 8.0124 BFGS: 69 16:21:04 -65.317487 7.5393 BFGS: 70 16:21:04 -64.990397 7.3752 BFGS: 71 16:21:04 -64.671317 7.2224 BFGS: 72 16:21:04 -64.360073 7.0709 BFGS: 73 16:21:04 -64.056428 6.9206 BFGS: 74 16:21:04 -63.760151 6.7715 BFGS: 75 16:21:04 -63.471042 6.6235 BFGS: 76 16:21:04 -63.188838 6.4803 BFGS: 77 16:21:04 -62.913374 6.3418 BFGS: 78 16:21:04 -62.644486 6.2054 BFGS: 79 16:21:04 -62.381780 5.7031 BFGS: 80 16:21:04 -62.136605 5.5768 BFGS: 81 16:21:04 -61.896519 5.4524 BFGS: 82 16:21:04 -61.661517 5.5094 BFGS: 83 16:21:04 -61.425643 5.3781 BFGS: 84 16:21:04 -61.194914 5.2486 BFGS: 85 16:21:04 -60.969210 5.1204 BFGS: 86 16:21:04 -60.748439 4.9933 BFGS: 87 16:21:04 -60.532408 4.8673 BFGS: 88 16:21:04 -60.321009 4.7421 BFGS: 89 16:21:05 -60.114080 4.6177 BFGS: 90 16:21:05 -59.911446 4.4938 BFGS: 91 16:21:05 -59.712841 4.3705 BFGS: 92 16:21:05 -59.517965 4.2477 BFGS: 93 16:21:05 -59.326546 4.1255 BFGS: 94 16:21:05 -59.138220 4.0039 BFGS: 95 16:21:05 -58.952489 3.8830 BFGS: 96 16:21:05 -58.768875 3.7629 BFGS: 97 16:21:05 -58.586847 3.6438 BFGS: 98 16:21:05 -58.405722 3.5258 BFGS: 99 16:21:05 -58.224870 3.4091 BFGS: 100 16:21:05 -58.043393 3.2940 BFGS: 101 16:21:05 -57.860529 3.1807 BFGS: 102 16:21:05 -57.675341 3.0694 BFGS: 103 16:21:05 -57.486930 2.9606 BFGS: 104 16:21:05 -57.294252 2.9202 BFGS: 105 16:21:05 -57.096346 2.8939 BFGS: 106 16:21:05 -56.892217 2.8647 BFGS: 107 16:21:05 -56.680895 2.8321 BFGS: 108 16:21:05 -56.461480 2.7956 BFGS: 109 16:21:05 -56.233135 2.7547 BFGS: 110 16:21:05 -55.995177 2.7090 BFGS: 111 16:21:05 -55.747012 2.6583 BFGS: 112 16:21:05 -55.488291 2.6024 BFGS: 113 16:21:05 -55.218779 2.5413 BFGS: 114 16:21:05 -54.938510 2.4750 BFGS: 115 16:21:05 -54.647683 2.4038 BFGS: 116 16:21:05 -54.346790 2.3279 BFGS: 117 16:21:05 -54.036612 2.1074 BFGS: 118 16:21:05 -53.721158 2.0252 BFGS: 119 16:21:05 -53.400822 1.9403 BFGS: 120 16:21:05 -53.076835 1.8536 BFGS: 121 16:21:05 -52.750682 1.7653 BFGS: 122 16:21:05 -52.423737 1.6766 BFGS: 123 16:21:05 -52.097275 1.5879 BFGS: 124 16:21:05 -51.772671 1.4998 BFGS: 125 16:21:05 -51.451038 1.4564 BFGS: 126 16:21:05 -51.133422 1.4343 BFGS: 127 16:21:05 -50.820563 1.4137 BFGS: 128 16:21:05 -50.513229 1.3943 BFGS: 129 16:21:05 -50.211752 1.3758 BFGS: 130 16:21:05 -49.916491 1.3579 BFGS: 131 16:21:05 -49.627613 1.3406 BFGS: 132 16:21:05 -49.345038 1.3236 BFGS: 133 16:21:05 -49.068721 1.3069 BFGS: 134 16:21:05 -48.798518 1.2902 BFGS: 135 16:21:05 -48.534105 1.2736 BFGS: 136 16:21:05 -48.275274 1.2569 BFGS: 137 16:21:05 -48.021732 1.2400 BFGS: 138 16:21:05 -47.773185 1.2230 BFGS: 139 16:21:05 -47.529357 1.2067 BFGS: 140 16:21:05 -47.290036 1.1968 BFGS: 141 16:21:05 -47.054881 1.1865 BFGS: 142 16:21:05 -46.823760 1.1757 BFGS: 143 16:21:05 -46.596778 1.1642 BFGS: 144 16:21:05 -46.373987 1.1521 BFGS: 145 16:21:05 -46.155449 1.1109 BFGS: 146 16:21:05 -45.943317 1.0973 BFGS: 147 16:21:05 -45.735245 1.0829 BFGS: 148 16:21:05 -45.531102 1.0676 BFGS: 149 16:21:05 -45.330818 1.0792 BFGS: 150 16:21:05 -45.135733 1.0341 BFGS: 151 16:21:05 -44.945571 1.0160 BFGS: 152 16:21:05 -44.758533 1.0244 BFGS: 153 16:21:05 -44.575517 0.9769 BFGS: 154 16:21:05 -44.396608 0.9560 BFGS: 155 16:21:05 -44.219895 0.9613 BFGS: 156 16:21:05 -44.046059 0.9114 BFGS: 157 16:21:05 -43.875447 0.9147 BFGS: 158 16:21:05 -43.706857 0.8633 BFGS: 159 16:21:05 -43.540920 0.8381 BFGS: 160 16:21:05 -43.375991 0.8120 BFGS: 161 16:21:05 -43.211874 0.7852 BFGS: 162 16:21:05 -43.048347 0.7575 BFGS: 163 16:21:05 -42.885446 0.7292 BFGS: 164 16:21:05 -42.722843 0.7003 BFGS: 165 16:21:05 -42.560233 0.6708 BFGS: 166 16:21:05 -42.397282 0.6409 BFGS: 167 16:21:05 -42.233487 0.6363 BFGS: 168 16:21:05 -42.068011 0.5798 BFGS: 169 16:21:05 -41.901804 0.5490 BFGS: 170 16:21:05 -41.733908 0.5180 BFGS: 171 16:21:05 -41.563820 0.4872 BFGS: 172 16:21:05 -41.391275 0.4567 BFGS: 173 16:21:05 -41.216211 0.4841 BFGS: 174 16:21:05 -41.038790 0.5259 BFGS: 175 16:21:05 -40.859954 0.5665 BFGS: 176 16:21:05 -40.731270 0.6283 BFGS: 177 16:21:05 -40.554184 0.6276 BFGS: 178 16:21:05 -40.544516 0.6228 BFGS: 179 16:21:05 -40.454134 0.5891 BFGS: 180 16:21:05 -40.360376 0.5587 BFGS: 181 16:21:05 -40.265121 0.5304 BFGS: 182 16:21:05 -40.169229 0.5101 BFGS: 183 16:21:05 -40.073218 0.4930 BFGS: 184 16:21:05 -39.977354 0.4882 BFGS: 185 16:21:05 -39.973570 0.5074 BFGS: 186 16:21:05 -39.926289 0.5476 BFGS: 187 16:21:05 -39.887614 0.5895 BFGS: 188 16:21:05 -39.848534 0.6271 BFGS: 189 16:21:05 -39.820059 0.6646 BFGS: 190 16:21:05 -39.798046 0.6988 BFGS: 191 16:21:05 -39.776085 0.7268 BFGS: 192 16:21:05 -39.740677 0.7452 BFGS: 193 16:21:05 -39.702478 0.7839 BFGS: 194 16:21:05 -39.663743 0.7726 BFGS: 195 16:21:05 -39.624267 0.7352 BFGS: 196 16:21:05 -39.585701 0.7382 BFGS: 197 16:21:05 -39.546128 0.7390 BFGS: 198 16:21:05 -39.504937 0.7377 BFGS: 199 16:21:05 -39.462140 0.7345 BFGS: 200 16:21:05 -39.418248 0.7064 BFGS: 201 16:21:05 -39.377379 0.6977 BFGS: 202 16:21:05 -39.336675 0.7071 BFGS: 203 16:21:05 -39.296689 0.7182 BFGS: 204 16:21:05 -39.257877 0.7287 BFGS: 205 16:21:05 -39.220580 0.7387 BFGS: 206 16:21:05 -39.185038 0.7480 BFGS: 207 16:21:05 -39.151400 0.7567 BFGS: 208 16:21:05 -39.119739 0.7646 BFGS: 209 16:21:05 -39.090047 0.7715 BFGS: 210 16:21:05 -39.062384 0.7770 BFGS: 211 16:21:05 -39.036653 0.7812 BFGS: 212 16:21:05 -39.012833 0.7835 BFGS: 213 16:21:05 -38.990464 0.7838 BFGS: 214 16:21:05 -38.975650 0.7796 BFGS: 215 16:21:05 -38.964144 0.7708 BFGS: 216 16:21:05 -38.953777 0.7595 BFGS: 217 16:21:05 -38.944513 0.7455 BFGS: 218 16:21:05 -38.936306 0.7287 BFGS: 219 16:21:05 -38.929089 0.7093 BFGS: 220 16:21:05 -38.922836 0.6870 BFGS: 221 16:21:05 -38.918122 0.6621 BFGS: 222 16:21:05 -38.913298 0.6349 BFGS: 223 16:21:05 -38.909599 0.6037 BFGS: 224 16:21:05 -38.905939 0.5706 BFGS: 225 16:21:05 -38.902198 0.5360 BFGS: 226 16:21:05 -38.898241 0.4999 BFGS: 227 16:21:05 -38.893937 0.4627 BFGS: 228 16:21:05 -38.888701 0.4248 BFGS: 229 16:21:05 -38.884384 0.3872 BFGS: 230 16:21:05 -38.879340 0.3491 BFGS: 231 16:21:05 -38.873669 0.3107 BFGS: 232 16:21:05 -38.865686 0.2718 BFGS: 233 16:21:05 -38.856779 0.2334 BFGS: 234 16:21:05 -38.846798 0.2051 BFGS: 235 16:21:05 -38.835609 0.2068 BFGS: 236 16:21:05 -38.823103 0.2086 BFGS: 237 16:21:05 -38.809205 0.2106 BFGS: 238 16:21:05 -38.793870 0.2126 BFGS: 239 16:21:05 -38.777117 0.2147 BFGS: 240 16:21:05 -38.758871 0.2167 BFGS: 241 16:21:05 -38.739190 0.2186 BFGS: 242 16:21:05 -38.718181 0.2204 BFGS: 243 16:21:05 -38.696854 0.2217 BFGS: 244 16:21:05 -38.692517 0.2220 BFGS: 245 16:21:05 -38.688178 0.1564 BFGS: 246 16:21:05 -38.693986 0.1493 BFGS: 247 16:21:05 -38.719391 0.2172 BFGS: 248 16:21:05 -38.754410 0.2133 BFGS: 249 16:21:05 -38.793720 0.2090 BFGS: 250 16:21:05 -38.836332 0.2154 BFGS: 251 16:21:05 -38.881492 0.2301 BFGS: 252 16:21:05 -38.928654 0.2384 BFGS: 253 16:21:05 -38.977409 0.2411 BFGS: 254 16:21:05 -39.027442 0.2388 BFGS: 255 16:21:05 -39.078814 0.2322 BFGS: 256 16:21:05 -39.130826 0.2073 BFGS: 257 16:21:05 -39.189674 0.1824 BFGS: 258 16:21:05 -39.241266 0.1619 BFGS: 259 16:21:05 -39.292004 0.1567 BFGS: 260 16:21:05 -39.343928 0.1514 BFGS: 261 16:21:05 -39.395895 0.1460 BFGS: 262 16:21:05 -39.446075 0.1405 BFGS: 263 16:21:05 -39.471611 0.1375 BFGS: 264 16:21:05 -39.511002 0.1323 BFGS: 265 16:21:05 -39.545526 0.1286 BFGS: 266 16:21:05 -39.575644 0.1360 BFGS: 267 16:21:05 -39.602253 0.1425 BFGS: 268 16:21:05 -39.626056 0.1480 BFGS: 269 16:21:05 -39.646565 0.1525 BFGS: 270 16:21:05 -39.663598 0.1559 BFGS: 271 16:21:05 -39.677775 0.1585 BFGS: 272 16:21:05 -39.689349 0.1533 BFGS: 273 16:21:05 -39.705019 0.1556 BFGS: 274 16:21:05 -39.718718 0.1573 BFGS: 275 16:21:05 -39.730390 0.1584 BFGS: 276 16:21:05 -39.739937 0.1588 BFGS: 277 16:21:05 -39.747102 0.1586 BFGS: 278 16:21:05 -39.751868 0.1577 BFGS: 279 16:21:05 -39.754014 0.1562 BFGS: 280 16:21:05 -39.753330 0.1538 BFGS: 281 16:21:05 -39.749569 0.1508 BFGS: 282 16:21:05 -39.742460 0.1469 BFGS: 283 16:21:05 -39.731694 0.1422 BFGS: 284 16:21:05 -39.716933 0.1365 BFGS: 285 16:21:05 -39.697769 0.1298 BFGS: 286 16:21:05 -39.673687 0.1219 BFGS: 287 16:21:05 -39.643881 0.1126 BFGS: 288 16:21:06 -39.606455 0.1013 BFGS: 289 16:21:06 -39.583514 0.1124 BFGS: 290 16:21:06 -39.536625 0.1373 BFGS: 291 16:21:06 -39.490857 0.1548 BFGS: 292 16:21:06 -39.449109 0.1621 BFGS: 293 16:21:06 -39.412562 0.1573 BFGS: 294 16:21:06 -39.381330 0.1386 BFGS: 295 16:21:06 -39.356462 0.1052 BFGS: 296 16:21:06 -39.341248 0.0675 BFGS: 297 16:21:06 -39.340950 0.0589 BFGS: 298 16:21:06 -39.354426 0.0432 BFGS: 299 16:21:06 -39.373343 0.0409 BFGS: 300 16:21:06 -39.377304 0.0412 BFGS: 301 16:21:06 -39.378984 0.0412 BFGS: 302 16:21:06 -39.381381 0.0413 BFGS: 303 16:21:06 -39.389141 0.0414 BFGS: 304 16:21:06 -39.411817 0.0409 BFGS: 305 16:21:06 -39.474632 0.0532 BFGS: 306 16:21:06 -39.533246 0.0656 BFGS: 307 16:21:06 -39.588751 0.0696 BFGS: 308 16:21:06 -39.642495 0.0685 BFGS: 309 16:21:06 -39.695036 0.0643 BFGS: 310 16:21:06 -39.746727 0.0581 BFGS: 311 16:21:06 -39.797808 0.0505 BFGS: 312 16:21:06 -39.848445 0.0421 BFGS: 313 16:21:06 -39.898723 0.0387 BFGS: 314 16:21:06 -39.948675 0.0399 BFGS: 315 16:21:06 -39.998249 0.0411 BFGS: 316 16:21:06 -40.047184 0.0424 BFGS: 317 16:21:06 -40.073675 0.0430 BFGS: 318 16:21:06 -40.087550 0.0434 BFGS: 319 16:21:06 -40.104367 0.0437 BFGS: 320 16:21:06 -40.111675 0.0439 BFGS: 321 16:21:06 -40.134694 0.0443 BFGS: 322 16:21:06 -40.161588 0.0455 BFGS: 323 16:21:06 -40.193603 0.0486 BFGS: 324 16:21:06 -40.213513 0.0508 BFGS: 325 16:21:06 -40.220529 0.0520 BFGS: 326 16:21:06 -40.218099 0.0524 BFGS: 327 16:21:06 -40.208439 0.0522 BFGS: 328 16:21:06 -40.192975 0.0516 BFGS: 329 16:21:06 -40.172679 0.0506 BFGS: 330 16:21:06 -40.148261 0.0492 BFGS: 331 16:21:06 -40.120271 0.0475 BFGS: 332 16:21:06 -40.089160 0.0866 BFGS: 333 16:21:06 -40.059487 0.0807 BFGS: 334 16:21:06 -40.031792 0.0778 BFGS: 335 16:21:06 -40.001536 0.0752 BFGS: 336 16:21:06 -39.968596 0.0724 BFGS: 337 16:21:06 -39.933147 0.0694 BFGS: 338 16:21:06 -39.895350 0.0663 BFGS: 339 16:21:06 -39.855350 0.0630 BFGS: 340 16:21:06 -39.813266 0.0596 BFGS: 341 16:21:06 -39.769157 0.0561 BFGS: 342 16:21:06 -39.723132 0.0525 BFGS: 343 16:21:06 -39.675339 0.0485 BFGS: 344 16:21:06 -39.626134 0.0448 BFGS: 345 16:21:06 -39.575335 0.0409 BFGS: 346 16:21:06 -39.522672 0.0369 BFGS: 347 16:21:06 -39.468228 0.0323 BFGS: 348 16:21:06 -39.412214 0.0284 BFGS: 349 16:21:06 -39.351983 0.0237 BFGS: 350 16:21:06 -39.289650 0.0133 BFGS: 351 16:21:06 -39.306473 0.0094 BFGS: 352 16:21:06 -39.363609 0.0023 BFGS: 353 16:21:06 -39.392028 0.0012 BFGS: 354 16:21:06 -39.409112 0.0334 BFGS: 355 16:21:06 -39.392333 0.0304 BFGS: 356 16:21:06 -39.335404 0.0072 BFGS: 357 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16:21:53 -39.407337 0.0328 BFGS: 9852 16:21:53 -39.369317 0.0295 BFGS: 9853 16:21:53 -39.253663 0.0129 BFGS: 9854 16:21:53 -39.288764 0.0100 BFGS: 9855 16:21:53 -39.404667 0.0325 BFGS: 9856 16:21:53 -39.315892 0.0077 BFGS: 9857 16:21:53 -39.332862 0.0063 BFGS: 9858 16:21:53 -39.407855 0.0328 BFGS: 9859 16:21:53 -39.344897 0.0053 BFGS: 9860 16:21:53 -39.353603 0.0045 BFGS: 9861 16:21:53 -39.407532 0.0328 BFGS: 9862 16:21:53 -39.360154 0.0040 BFGS: 9863 16:21:53 -39.365285 0.0035 BFGS: 9864 16:21:53 -39.407331 0.0328 BFGS: 9865 16:21:53 -39.369317 0.0295 BFGS: 9866 16:21:53 -39.253660 0.0129 BFGS: 9867 16:21:53 -39.288762 0.0100 BFGS: 9868 16:21:53 -39.404668 0.0325 BFGS: 9869 16:21:53 -39.315891 0.0077 BFGS: 9870 16:21:53 -39.332861 0.0063 BFGS: 9871 16:21:53 -39.407855 0.0328 BFGS: 9872 16:21:53 -39.344897 0.0053 BFGS: 9873 16:21:53 -39.353603 0.0045 BFGS: 9874 16:21:53 -39.407529 0.0328 BFGS: 9875 16:21:53 -39.360153 0.0040 BFGS: 9876 16:21:53 -39.365285 0.0035 BFGS: 9877 16:21:53 -39.407335 0.0328 BFGS: 9878 16:21:53 -39.369317 0.0295 BFGS: 9879 16:21:53 -39.253661 0.0129 BFGS: 9880 16:21:53 -39.288763 0.0100 BFGS: 9881 16:21:53 -39.404668 0.0325 BFGS: 9882 16:21:53 -39.315891 0.0077 BFGS: 9883 16:21:53 -39.332862 0.0063 BFGS: 9884 16:21:53 -39.407854 0.0328 BFGS: 9885 16:21:53 -39.344897 0.0053 BFGS: 9886 16:21:53 -39.353603 0.0045 BFGS: 9887 16:21:53 -39.407529 0.0328 BFGS: 9888 16:21:53 -39.360153 0.0040 BFGS: 9889 16:21:53 -39.365285 0.0035 BFGS: 9890 16:21:53 -39.407334 0.0328 BFGS: 9891 16:21:53 -39.369317 0.0295 BFGS: 9892 16:21:53 -39.253661 0.0129 BFGS: 9893 16:21:53 -39.288763 0.0100 BFGS: 9894 16:21:53 -39.404668 0.0325 BFGS: 9895 16:21:53 -39.315891 0.0077 BFGS: 9896 16:21:53 -39.332861 0.0063 BFGS: 9897 16:21:53 -39.407855 0.0328 BFGS: 9898 16:21:53 -39.344897 0.0053 BFGS: 9899 16:21:53 -39.353603 0.0045 BFGS: 9900 16:21:53 -39.407532 0.0328 BFGS: 9901 16:21:53 -39.360154 0.0040 BFGS: 9902 16:21:53 -39.365285 0.0035 BFGS: 9903 16:21:53 -39.407333 0.0328 BFGS: 9904 16:21:53 -39.369317 0.0295 BFGS: 9905 16:21:53 -39.253658 0.0129 BFGS: 9906 16:21:53 -39.288761 0.0100 BFGS: 9907 16:21:53 -39.404669 0.0325 BFGS: 9908 16:21:53 -39.315890 0.0077 BFGS: 9909 16:21:53 -39.332861 0.0063 BFGS: 9910 16:21:53 -39.407855 0.0328 BFGS: 9911 16:21:53 -39.344897 0.0053 BFGS: 9912 16:21:53 -39.353603 0.0045 BFGS: 9913 16:21:53 -39.407532 0.0328 BFGS: 9914 16:21:53 -39.360154 0.0040 BFGS: 9915 16:21:53 -39.365285 0.0035 BFGS: 9916 16:21:53 -39.407335 0.0328 BFGS: 9917 16:21:53 -39.369317 0.0295 BFGS: 9918 16:21:53 -39.253659 0.0129 BFGS: 9919 16:21:54 -39.288762 0.0100 BFGS: 9920 16:21:54 -39.404669 0.0325 BFGS: 9921 16:21:54 -39.315891 0.0077 BFGS: 9922 16:21:54 -39.332861 0.0063 BFGS: 9923 16:21:54 -39.407855 0.0328 BFGS: 9924 16:21:54 -39.344897 0.0053 BFGS: 9925 16:21:54 -39.353603 0.0045 BFGS: 9926 16:21:54 -39.407530 0.0328 BFGS: 9927 16:21:54 -39.360153 0.0040 BFGS: 9928 16:21:54 -39.365285 0.0035 BFGS: 9929 16:21:54 -39.407336 0.0328 BFGS: 9930 16:21:54 -39.369317 0.0295 BFGS: 9931 16:21:54 -39.253662 0.0129 BFGS: 9932 16:21:54 -39.288763 0.0100 BFGS: 9933 16:21:54 -39.404666 0.0325 BFGS: 9934 16:21:54 -39.315891 0.0077 BFGS: 9935 16:21:54 -39.332861 0.0063 BFGS: 9936 16:21:54 -39.407856 0.0328 BFGS: 9937 16:21:54 -39.344897 0.0053 BFGS: 9938 16:21:54 -39.353603 0.0045 BFGS: 9939 16:21:54 -39.407532 0.0328 BFGS: 9940 16:21:54 -39.360154 0.0040 BFGS: 9941 16:21:54 -39.365285 0.0035 BFGS: 9942 16:21:54 -39.407335 0.0328 BFGS: 9943 16:21:54 -39.369317 0.0295 BFGS: 9944 16:21:54 -39.253659 0.0129 BFGS: 9945 16:21:54 -39.288762 0.0100 BFGS: 9946 16:21:54 -39.404669 0.0325 BFGS: 9947 16:21:54 -39.315891 0.0077 BFGS: 9948 16:21:54 -39.332861 0.0063 BFGS: 9949 16:21:54 -39.407855 0.0328 BFGS: 9950 16:21:54 -39.344897 0.0053 BFGS: 9951 16:21:54 -39.353603 0.0045 BFGS: 9952 16:21:54 -39.407530 0.0328 BFGS: 9953 16:21:54 -39.360153 0.0040 BFGS: 9954 16:21:54 -39.365285 0.0035 BFGS: 9955 16:21:54 -39.407335 0.0328 BFGS: 9956 16:21:54 -39.369317 0.0295 BFGS: 9957 16:21:54 -39.253661 0.0129 BFGS: 9958 16:21:54 -39.288763 0.0100 BFGS: 9959 16:21:54 -39.404666 0.0325 BFGS: 9960 16:21:54 -39.315891 0.0077 BFGS: 9961 16:21:54 -39.332861 0.0063 BFGS: 9962 16:21:54 -39.407854 0.0328 BFGS: 9963 16:21:54 -39.344896 0.0053 BFGS: 9964 16:21:54 -39.353603 0.0045 BFGS: 9965 16:21:54 -39.407533 0.0328 BFGS: 9966 16:21:54 -39.360153 0.0040 BFGS: 9967 16:21:54 -39.365285 0.0035 BFGS: 9968 16:21:54 -39.407335 0.0328 BFGS: 9969 16:21:54 -39.369317 0.0295 BFGS: 9970 16:21:54 -39.253660 0.0129 BFGS: 9971 16:21:54 -39.288763 0.0100 BFGS: 9972 16:21:54 -39.404669 0.0325 BFGS: 9973 16:21:54 -39.315891 0.0077 BFGS: 9974 16:21:54 -39.332862 0.0063 BFGS: 9975 16:21:54 -39.407854 0.0328 BFGS: 9976 16:21:54 -39.344897 0.0053 BFGS: 9977 16:21:54 -39.353603 0.0045 BFGS: 9978 16:21:54 -39.407529 0.0328 BFGS: 9979 16:21:54 -39.360153 0.0040 BFGS: 9980 16:21:54 -39.365285 0.0035 BFGS: 9981 16:21:54 -39.407335 0.0328 BFGS: 9982 16:21:54 -39.369317 0.0295 BFGS: 9983 16:21:54 -39.253661 0.0129 BFGS: 9984 16:21:54 -39.288763 0.0100 BFGS: 9985 16:21:54 -39.404666 0.0325 BFGS: 9986 16:21:54 -39.315890 0.0077 BFGS: 9987 16:21:54 -39.332861 0.0063 BFGS: 9988 16:21:54 -39.407855 0.0328 BFGS: 9989 16:21:54 -39.344896 0.0053 BFGS: 9990 16:21:54 -39.353603 0.0045 BFGS: 9991 16:21:54 -39.407530 0.0328 BFGS: 9992 16:21:54 -39.360153 0.0040 BFGS: 9993 16:21:54 -39.365285 0.0035 BFGS: 9994 16:21:54 -39.407334 0.0328 BFGS: 9995 16:21:54 -39.369317 0.0295 BFGS: 9996 16:21:54 -39.253659 0.0129 BFGS: 9997 16:21:54 -39.288762 0.0100 BFGS: 9998 16:21:54 -39.404668 0.0325 BFGS: 9999 16:21:54 -39.315890 0.0077 BFGS: 10000 16:21:54 -39.332861 0.0063 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.8295186218410855e-07 eV/Angstrom Maximum stress component: 1.6605231708169048e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.99999951e-01 0.00000000e+00 7.49999893e-01] [4.89241534e-08 6.54232194e-33 2.50000107e-01] [4.99999951e-01 5.00000000e-01 7.49999893e-01] [5.00000049e-01 5.00000000e-01 2.50000107e-01]] cellpar = Cell([[26.01086600071352, -4.2777800843232795e-17, -2.2841952107551564], [3.574056842870553e-17, 15.072265475640894, 3.044642979245106e-16], [-16.800965686244634, 1.8907018762222515e-16, 7.653137405821164]]) forces = [[-2.07240836e-07 7.25946276e-24 2.82951862e-07] [ 2.07240836e-07 -7.25946276e-24 -2.82951862e-07] [-2.07240836e-07 7.25946276e-24 2.82951862e-07] [ 2.07240836e-07 -7.25946276e-24 -2.82951862e-07]] stress = [ 1.65776338e-05 1.64926333e-05 1.66052317e-05 2.20768135e-23 5.52926594e-10 -2.68475867e-23] energy per atom = -9.833215270804821 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:55 -116.717234 110.9199 BFGS: 1 16:21:55 -116.819879 111.9747 BFGS: 2 16:21:55 -117.501965 99.1375 BFGS: 3 16:21:55 -117.353003 94.0717 BFGS: 4 16:21:55 -117.082238 89.3930 BFGS: 5 16:21:55 -116.679005 85.0655 BFGS: 6 16:21:55 -116.153413 81.0486 BFGS: 7 16:21:55 -115.524932 77.3056 BFGS: 8 16:21:55 -114.825335 71.2044 BFGS: 9 16:21:55 -114.031115 70.7648 BFGS: 10 16:21:55 -113.290343 65.2928 BFGS: 11 16:21:55 -112.492830 62.7048 BFGS: 12 16:21:55 -111.705484 60.2958 BFGS: 13 16:21:55 -110.933826 58.0471 BFGS: 14 16:21:55 -110.181950 55.9423 BFGS: 15 16:21:55 -109.453008 56.2728 BFGS: 16 16:21:55 -108.730909 51.9824 BFGS: 17 16:21:55 -108.018364 50.1762 BFGS: 18 16:21:55 -107.330595 48.4741 BFGS: 19 16:21:55 -106.667765 50.1620 BFGS: 20 16:21:55 -105.878453 45.0084 BFGS: 21 16:21:55 -105.117034 43.3664 BFGS: 22 16:21:55 -104.377508 41.8258 BFGS: 23 16:21:55 -103.657825 40.3753 BFGS: 24 16:21:55 -102.956129 39.0055 BFGS: 25 16:21:55 -102.270945 37.7089 BFGS: 26 16:21:55 -101.600953 36.4788 BFGS: 27 16:21:55 -100.944983 35.3095 BFGS: 28 16:21:55 -100.301966 34.1962 BFGS: 29 16:21:55 -99.670984 33.1347 BFGS: 30 16:21:55 -99.051185 32.1211 BFGS: 31 16:21:55 -98.441705 29.8774 BFGS: 32 16:21:55 -97.854333 28.9793 BFGS: 33 16:21:55 -97.275668 28.1167 BFGS: 34 16:21:55 -96.705350 27.2877 BFGS: 35 16:21:55 -96.142930 26.4905 BFGS: 36 16:21:55 -95.588089 26.9780 BFGS: 37 16:21:55 -94.980498 24.9116 BFGS: 38 16:21:55 -94.400014 24.1602 BFGS: 39 16:21:55 -93.828838 24.6688 BFGS: 40 16:21:55 -93.211699 22.6869 BFGS: 41 16:21:55 -92.624361 23.8594 BFGS: 42 16:21:55 -91.961059 21.2347 BFGS: 43 16:21:55 -91.343889 20.5526 BFGS: 44 16:21:55 -90.739243 19.9022 BFGS: 45 16:21:55 -90.145967 19.2907 BFGS: 46 16:21:55 -89.563028 18.7244 BFGS: 47 16:21:55 -88.989499 18.1770 BFGS: 48 16:21:55 -88.424663 17.6475 BFGS: 49 16:21:55 -87.867853 17.1350 BFGS: 50 16:21:55 -87.318507 16.6386 BFGS: 51 16:21:55 -86.776127 16.1576 BFGS: 52 16:21:55 -86.240320 15.6912 BFGS: 53 16:21:55 -85.710685 15.2389 BFGS: 54 16:21:55 -85.186887 14.7999 BFGS: 55 16:21:55 -84.668620 14.3740 BFGS: 56 16:21:55 -84.155674 13.9604 BFGS: 57 16:21:55 -83.647763 13.5589 BFGS: 58 16:21:55 -83.144720 13.1689 BFGS: 59 16:21:55 -82.646353 12.7900 BFGS: 60 16:21:55 -82.152505 12.4219 BFGS: 61 16:21:55 -81.663009 12.0642 BFGS: 62 16:21:55 -81.177759 11.7167 BFGS: 63 16:21:55 -80.696634 11.3790 BFGS: 64 16:21:55 -80.219541 11.0508 BFGS: 65 16:21:55 -79.746383 10.7371 BFGS: 66 16:21:55 -79.277077 10.4396 BFGS: 67 16:21:55 -78.811539 10.1507 BFGS: 68 16:21:55 -78.349753 9.8704 BFGS: 69 16:21:55 -77.891608 9.5981 BFGS: 70 16:21:55 -77.437108 9.3336 BFGS: 71 16:21:55 -76.986182 9.0768 BFGS: 72 16:21:55 -76.538808 8.8273 BFGS: 73 16:21:55 -76.094915 8.5849 BFGS: 74 16:21:55 -75.654577 8.3493 BFGS: 75 16:21:55 -75.217695 8.1205 BFGS: 76 16:21:55 -74.784218 7.8981 BFGS: 77 16:21:55 -74.354276 7.9626 BFGS: 78 16:21:55 -73.923032 7.7379 BFGS: 79 16:21:55 -73.495506 7.5200 BFGS: 80 16:21:55 -73.071646 7.3154 BFGS: 81 16:21:55 -72.651399 7.1214 BFGS: 82 16:21:55 -72.234772 6.9326 BFGS: 83 16:21:55 -71.821684 6.7489 BFGS: 84 16:21:55 -71.412049 6.5702 BFGS: 85 16:21:55 -71.006980 6.3968 BFGS: 86 16:21:55 -70.607573 6.2288 BFGS: 87 16:21:55 -70.213638 6.0662 BFGS: 88 16:21:55 -69.824976 5.9087 BFGS: 89 16:21:55 -69.441438 5.7559 BFGS: 90 16:21:55 -69.062801 5.6078 BFGS: 91 16:21:55 -68.688949 5.4640 BFGS: 92 16:21:55 -68.319638 5.3245 BFGS: 93 16:21:55 -67.954749 5.1891 BFGS: 94 16:21:55 -67.594124 5.0576 BFGS: 95 16:21:55 -67.237665 4.9299 BFGS: 96 16:21:55 -66.885150 4.8058 BFGS: 97 16:21:55 -66.536500 4.5747 BFGS: 98 16:21:55 -66.192036 4.4582 BFGS: 99 16:21:55 -65.851170 4.3450 BFGS: 100 16:21:55 -65.513714 4.2350 BFGS: 101 16:21:55 -65.179706 4.2348 BFGS: 102 16:21:55 -64.848392 4.0236 BFGS: 103 16:21:55 -64.520752 3.9222 BFGS: 104 16:21:55 -64.196190 3.9278 BFGS: 105 16:21:55 -63.873929 3.7272 BFGS: 106 16:21:55 -63.555074 3.6336 BFGS: 107 16:21:55 -63.238983 3.5423 BFGS: 108 16:21:55 -62.925526 3.4534 BFGS: 109 16:21:55 -62.614637 3.3668 BFGS: 110 16:21:55 -62.306241 3.2824 BFGS: 111 16:21:55 -62.000268 3.2001 BFGS: 112 16:21:55 -61.696609 3.1198 BFGS: 113 16:21:55 -61.395251 3.0416 BFGS: 114 16:21:55 -61.096052 2.9652 BFGS: 115 16:21:55 -60.798977 2.9867 BFGS: 116 16:21:55 -60.503226 2.8180 BFGS: 117 16:21:56 -60.209971 2.8416 BFGS: 118 16:21:56 -59.917931 2.6778 BFGS: 119 16:21:56 -59.628231 2.6102 BFGS: 120 16:21:56 -59.340401 2.5442 BFGS: 121 16:21:56 -59.054329 2.4798 BFGS: 122 16:21:56 -58.769996 2.4170 BFGS: 123 16:21:56 -58.487362 2.3007 BFGS: 124 16:21:56 -58.206560 2.2413 BFGS: 125 16:21:56 -57.927363 2.1832 BFGS: 126 16:21:56 -57.649724 2.1265 BFGS: 127 16:21:56 -57.373653 2.0712 BFGS: 128 16:21:56 -57.099005 2.0171 BFGS: 129 16:21:56 -56.825816 2.0767 BFGS: 130 16:21:56 -56.552957 1.9126 BFGS: 131 16:21:56 -56.281934 1.9138 BFGS: 132 16:21:56 -56.012170 1.8639 BFGS: 133 16:21:56 -55.743615 1.7646 BFGS: 134 16:21:56 -55.476542 1.7680 BFGS: 135 16:21:56 -55.210633 1.6716 BFGS: 136 16:21:56 -54.946112 1.6268 BFGS: 137 16:21:56 -54.682869 1.5829 BFGS: 138 16:21:56 -54.420853 1.5400 BFGS: 139 16:21:56 -54.160043 1.5463 BFGS: 140 16:21:56 -53.900203 1.4571 BFGS: 141 16:21:56 -53.641669 1.4171 BFGS: 142 16:21:56 -53.384253 1.3780 BFGS: 143 16:21:56 -53.127970 1.3397 BFGS: 144 16:21:56 -52.872827 1.3023 BFGS: 145 16:21:56 -52.618750 1.3115 BFGS: 146 16:21:56 -52.365685 1.1860 BFGS: 147 16:21:56 -52.113745 1.1577 BFGS: 148 16:21:56 -51.862855 1.1902 BFGS: 149 16:21:56 -51.612816 1.1031 BFGS: 150 16:21:56 -51.363827 1.0766 BFGS: 151 16:21:56 -51.115875 1.1096 BFGS: 152 16:21:56 -50.868802 1.0839 BFGS: 153 16:21:56 -50.622879 1.0007 BFGS: 154 16:21:56 -50.377933 0.9765 BFGS: 155 16:21:56 -50.134098 0.9528 BFGS: 156 16:21:56 -49.891372 0.9296 BFGS: 157 16:21:56 -49.649746 0.9069 BFGS: 158 16:21:56 -49.409538 0.8847 BFGS: 159 16:21:56 -49.171779 0.8631 BFGS: 160 16:21:56 -48.936425 0.8971 BFGS: 161 16:21:56 -48.703892 0.8763 BFGS: 162 16:21:56 -48.473897 0.8019 BFGS: 163 16:21:56 -48.247769 0.7913 BFGS: 164 16:21:56 -48.024033 0.8170 BFGS: 165 16:21:56 -47.803166 0.8188 BFGS: 166 16:21:56 -47.586358 0.8312 BFGS: 167 16:21:56 -47.371986 0.8432 BFGS: 168 16:21:56 -47.160033 0.8549 BFGS: 169 16:21:56 -46.950503 0.8662 BFGS: 170 16:21:56 -46.743391 0.8771 BFGS: 171 16:21:56 -46.538686 0.8876 BFGS: 172 16:21:56 -46.336388 0.8977 BFGS: 173 16:21:56 -46.136545 0.9074 BFGS: 174 16:21:56 -45.939030 0.9167 BFGS: 175 16:21:56 -45.744017 0.9257 BFGS: 176 16:21:56 -45.551269 0.9342 BFGS: 177 16:21:56 -45.360896 0.9423 BFGS: 178 16:21:56 -45.172885 0.9500 BFGS: 179 16:21:56 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9836 16:22:42 -39.360741 0.0138 BFGS: 9837 16:22:42 -39.232963 0.0763 BFGS: 9838 16:22:42 -39.341063 0.0721 BFGS: 9839 16:22:42 -39.469134 0.0189 BFGS: 9840 16:22:42 -39.442500 0.0176 BFGS: 9841 16:22:42 -39.314683 0.0732 BFGS: 9842 16:22:42 -39.417628 0.0165 BFGS: 9843 16:22:42 -39.398691 0.0156 BFGS: 9844 16:22:42 -39.270713 0.0749 BFGS: 9845 16:22:42 -39.376606 0.0145 BFGS: 9846 16:22:42 -39.359353 0.0137 BFGS: 9847 16:22:42 -39.231610 0.0764 BFGS: 9848 16:22:42 -39.339770 0.0722 BFGS: 9849 16:22:42 -39.467816 0.0188 BFGS: 9850 16:22:42 -39.441272 0.0176 BFGS: 9851 16:22:42 -39.313483 0.0732 BFGS: 9852 16:22:42 -39.416483 0.0164 BFGS: 9853 16:22:42 -39.397597 0.0155 BFGS: 9854 16:22:42 -39.269652 0.0749 BFGS: 9855 16:22:42 -39.375587 0.0145 BFGS: 9856 16:22:42 -39.358382 0.0137 BFGS: 9857 16:22:42 -39.230663 0.0764 BFGS: 9858 16:22:42 -39.338865 0.0722 BFGS: 9859 16:22:42 -39.466889 0.0188 BFGS: 9860 16:22:42 -39.440409 0.0175 BFGS: 9861 16:22:42 -39.312645 0.0733 BFGS: 9862 16:22:42 -39.415681 0.0164 BFGS: 9863 16:22:42 -39.396830 0.0155 BFGS: 9864 16:22:42 -39.268920 0.0749 BFGS: 9865 16:22:42 -39.374874 0.0145 BFGS: 9866 16:22:42 -39.357639 0.0715 BFGS: 9867 16:22:42 -39.371984 0.0143 BFGS: 9868 16:22:42 -39.369598 0.0142 BFGS: 9869 16:22:42 -39.241614 0.0760 BFGS: 9870 16:22:42 -39.349318 0.0718 BFGS: 9871 16:22:42 -39.477327 0.0193 BFGS: 9872 16:22:42 -39.450179 0.0180 BFGS: 9873 16:22:42 -39.322482 0.0729 BFGS: 9874 16:22:42 -39.424838 0.0168 BFGS: 9875 16:22:42 -39.405633 0.0159 BFGS: 9876 16:22:42 -39.277824 0.0746 BFGS: 9877 16:22:42 -39.383129 0.0148 BFGS: 9878 16:22:42 -39.365617 0.0140 BFGS: 9879 16:22:42 -39.238006 0.0761 BFGS: 9880 16:22:42 -39.345650 0.0720 BFGS: 9881 16:22:42 -39.473607 0.0191 BFGS: 9882 16:22:42 -39.446709 0.0178 BFGS: 9883 16:22:42 -39.319009 0.0730 BFGS: 9884 16:22:42 -39.421589 0.0166 BFGS: 9885 16:22:42 -39.402512 0.0158 BFGS: 9886 16:22:42 -39.274698 0.0747 BFGS: 9887 16:22:42 -39.380209 0.0147 BFGS: 9888 16:22:42 -39.362821 0.0139 BFGS: 9889 16:22:42 -39.235219 0.0763 BFGS: 9890 16:22:42 -39.343035 0.0721 BFGS: 9891 16:22:42 -39.470997 0.0190 BFGS: 9892 16:22:42 -39.444266 0.0177 BFGS: 9893 16:22:42 -39.316537 0.0731 BFGS: 9894 16:22:42 -39.419297 0.0165 BFGS: 9895 16:22:42 -39.400306 0.0157 BFGS: 9896 16:22:42 -39.272501 0.0748 BFGS: 9897 16:22:42 -39.378146 0.0146 BFGS: 9898 16:22:42 -39.360848 0.0138 BFGS: 9899 16:22:42 -39.233291 0.0763 BFGS: 9900 16:22:42 -39.341195 0.0721 BFGS: 9901 16:22:42 -39.469138 0.0189 BFGS: 9902 16:22:42 -39.442530 0.0176 BFGS: 9903 16:22:42 -39.314819 0.0732 BFGS: 9904 16:22:42 -39.417676 0.0165 BFGS: 9905 16:22:42 -39.398752 0.0156 BFGS: 9906 16:22:42 -39.270980 0.0749 BFGS: 9907 16:22:42 -39.376696 0.0145 BFGS: 9908 16:22:42 -39.359465 0.0137 BFGS: 9909 16:22:42 -39.231940 0.0764 BFGS: 9910 16:22:43 -39.339906 0.0722 BFGS: 9911 16:22:43 -39.467825 0.0188 BFGS: 9912 16:22:43 -39.441307 0.0176 BFGS: 9913 16:22:43 -39.313623 0.0732 BFGS: 9914 16:22:43 -39.416536 0.0164 BFGS: 9915 16:22:43 -39.397661 0.0155 BFGS: 9916 16:22:43 -39.269926 0.0749 BFGS: 9917 16:22:43 -39.375681 0.0145 BFGS: 9918 16:22:43 -39.358499 0.0137 BFGS: 9919 16:22:43 -39.231000 0.0764 BFGS: 9920 16:22:43 -39.339006 0.0722 BFGS: 9921 16:22:43 -39.466904 0.0188 BFGS: 9922 16:22:43 -39.440449 0.0175 BFGS: 9923 16:22:43 -39.312785 0.0733 BFGS: 9924 16:22:43 -39.415736 0.0164 BFGS: 9925 16:22:43 -39.396896 0.0155 BFGS: 9926 16:22:43 -39.269191 0.0749 BFGS: 9927 16:22:43 -39.374970 0.0145 BFGS: 9928 16:22:43 -39.357756 0.0715 BFGS: 9929 16:22:43 -39.372082 0.0143 BFGS: 9930 16:22:43 -39.369699 0.0142 BFGS: 9931 16:22:43 -39.241961 0.0760 BFGS: 9932 16:22:43 -39.349449 0.0718 BFGS: 9933 16:22:43 -39.477339 0.0193 BFGS: 9934 16:22:43 -39.450216 0.0180 BFGS: 9935 16:22:43 -39.322609 0.0729 BFGS: 9936 16:22:43 -39.424889 0.0168 BFGS: 9937 16:22:43 -39.405694 0.0159 BFGS: 9938 16:22:43 -39.278085 0.0746 BFGS: 9939 16:22:43 -39.383219 0.0149 BFGS: 9940 16:22:43 -39.365730 0.0140 BFGS: 9941 16:22:43 -39.238329 0.0761 BFGS: 9942 16:22:43 -39.345786 0.0720 BFGS: 9943 16:22:43 -39.473622 0.0191 BFGS: 9944 16:22:43 -39.446749 0.0178 BFGS: 9945 16:22:43 -39.319147 0.0730 BFGS: 9946 16:22:43 -39.421645 0.0167 BFGS: 9947 16:22:43 -39.402578 0.0158 BFGS: 9948 16:22:43 -39.274973 0.0747 BFGS: 9949 16:22:43 -39.380305 0.0147 BFGS: 9950 16:22:43 -39.362940 0.0139 BFGS: 9951 16:22:43 -39.235555 0.0762 BFGS: 9952 16:22:43 -39.343178 0.0721 BFGS: 9953 16:22:43 -39.471016 0.0190 BFGS: 9954 16:22:43 -39.444310 0.0177 BFGS: 9955 16:22:43 -39.316685 0.0731 BFGS: 9956 16:22:43 -39.419357 0.0165 BFGS: 9957 16:22:43 -39.400378 0.0157 BFGS: 9958 16:22:43 -39.272781 0.0748 BFGS: 9959 16:22:43 -39.378247 0.0146 BFGS: 9960 16:22:43 -39.360971 0.0138 BFGS: 9961 16:22:43 -39.233630 0.0763 BFGS: 9962 16:22:43 -39.341341 0.0721 BFGS: 9963 16:22:43 -39.469160 0.0189 BFGS: 9964 16:22:43 -39.442577 0.0176 BFGS: 9965 16:22:43 -39.314968 0.0732 BFGS: 9966 16:22:43 -39.417738 0.0165 BFGS: 9967 16:22:43 -39.398826 0.0156 BFGS: 9968 16:22:43 -39.271263 0.0749 BFGS: 9969 16:22:43 -39.376799 0.0146 BFGS: 9970 16:22:43 -39.359591 0.0138 BFGS: 9971 16:22:43 -39.232280 0.0764 BFGS: 9972 16:22:43 -39.340054 0.0722 BFGS: 9973 16:22:43 -39.467851 0.0188 BFGS: 9974 16:22:43 -39.441356 0.0176 BFGS: 9975 16:22:43 -39.313775 0.0732 BFGS: 9976 16:22:43 -39.416600 0.0164 BFGS: 9977 16:22:43 -39.397737 0.0155 BFGS: 9978 16:22:43 -39.270206 0.0749 BFGS: 9979 16:22:43 -39.375785 0.0145 BFGS: 9980 16:22:43 -39.358625 0.0137 BFGS: 9981 16:22:43 -39.231341 0.0764 BFGS: 9982 16:22:43 -39.339154 0.0722 BFGS: 9983 16:22:43 -39.466930 0.0188 BFGS: 9984 16:22:43 -39.440499 0.0175 BFGS: 9985 16:22:43 -39.312938 0.0732 BFGS: 9986 16:22:43 -39.415801 0.0164 BFGS: 9987 16:22:43 -39.396973 0.0155 BFGS: 9988 16:22:43 -39.269475 0.0749 BFGS: 9989 16:22:43 -39.375075 0.0145 BFGS: 9990 16:22:43 -39.357883 0.0715 BFGS: 9991 16:22:43 -39.372190 0.0143 BFGS: 9992 16:22:43 -39.369809 0.0142 BFGS: 9993 16:22:43 -39.242346 0.0760 BFGS: 9994 16:22:43 -39.349593 0.0718 BFGS: 9995 16:22:43 -39.477366 0.0193 BFGS: 9996 16:22:43 -39.450266 0.0180 BFGS: 9997 16:22:43 -39.322745 0.0729 BFGS: 9998 16:22:43 -39.424952 0.0168 BFGS: 9999 16:22:43 -39.405767 0.0159 BFGS: 10000 16:22:43 -39.278356 0.0746 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4998904991562967e-05 eV/Angstrom Maximum stress component: 0.0003633986709686011 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.00000885e-01 2.20553608e-32 2.49998584e-01] [4.99999115e-01 2.41792104e-31 7.50001416e-01] [8.85131444e-07 5.00000000e-01 2.49998584e-01] [9.99999115e-01 5.00000000e-01 7.50001416e-01]] cellpar = Cell([[13.594975844182624, -1.8365797226801354e-16, 6.547097076495495], [1.20600862167869e-16, 15.08933346148282, -4.89418700419179e-16], [-18.229538247175345, -7.4284713809344e-17, 3.076145569282033]]) forces = [[-1.49989050e-05 2.23039051e-23 -5.54322238e-07] [ 1.49989050e-05 -2.23039051e-23 5.54322238e-07] [-1.49989050e-05 2.23039051e-23 -5.54322238e-07] [ 1.49989050e-05 -2.23039051e-23 5.54322238e-07]] stress = [ 3.63169338e-04 3.63006931e-04 3.63398671e-04 3.93188821e-20 -2.43805709e-07 -1.78115622e-21] energy per atom = -9.819588943563312 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.