element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_hR14_166_acd_ch Parameter names: ['a', 'c/a', 'x2', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.62645831] [0.5 0. 0.5 ] [0. 0. 0.75524668] [0.50862298 0.49137702 0.25010957]] spacegroup = 166 cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]] ========================================= Step Time Energy fmax BFGS: 0 10:33:49 -327.411543 8.489501 BFGS: 1 10:33:50 -334.314302 7.951782 BFGS: 2 10:33:51 -337.304549 8.001429 BFGS: 3 10:33:53 -339.439368 7.962818 BFGS: 4 10:33:54 -341.212623 7.904780 BFGS: 5 10:33:57 -342.779645 7.830500 BFGS: 6 10:33:57 -344.214985 7.747284 BFGS: 7 10:33:58 -345.557904 7.658094 BFGS: 8 10:33:58 -346.831880 7.564673 BFGS: 9 10:33:59 -348.052106 7.471092 BFGS: 10 10:34:00 -349.228813 7.376619 BFGS: 11 10:34:00 -350.369586 7.275582 BFGS: 12 10:34:01 -351.479606 7.172821 BFGS: 13 10:34:02 -352.562792 7.068479 BFGS: 14 10:34:02 -353.622140 6.962662 BFGS: 15 10:34:02 -354.660215 6.856260 BFGS: 16 10:34:03 -355.679025 6.747566 BFGS: 17 10:34:04 -356.679388 6.637457 BFGS: 18 10:34:05 -357.662341 6.525888 BFGS: 19 10:34:05 -358.628638 6.412795 BFGS: 20 10:34:05 -359.578790 6.298098 BFGS: 21 10:34:06 -360.513106 6.181698 BFGS: 22 10:34:06 -361.431719 6.063482 BFGS: 23 10:34:07 -362.334602 5.943323 BFGS: 24 10:34:07 -363.221588 5.821080 BFGS: 25 10:34:08 -364.092384 5.696598 BFGS: 26 10:34:09 -364.946862 5.572842 BFGS: 27 10:34:10 -365.784482 5.448008 BFGS: 28 10:34:10 -366.604700 5.315770 BFGS: 29 10:34:10 -367.406612 5.180868 BFGS: 30 10:34:11 -368.189623 5.043471 BFGS: 31 10:34:11 -368.953154 4.902307 BFGS: 32 10:34:12 -369.695771 4.757087 BFGS: 33 10:34:13 -370.416700 4.608291 BFGS: 34 10:34:13 -371.114950 4.455428 BFGS: 35 10:34:14 -371.789582 4.298426 BFGS: 36 10:34:15 -372.439607 4.137015 BFGS: 37 10:34:16 -373.064047 3.971037 BFGS: 38 10:34:17 -373.661913 3.800276 BFGS: 39 10:34:17 -374.232226 3.624567 BFGS: 40 10:34:17 -374.774012 3.443721 BFGS: 41 10:34:18 -375.286311 3.257582 BFGS: 42 10:34:18 -375.768179 3.065986 BFGS: 43 10:34:18 -376.218689 2.868798 BFGS: 44 10:34:19 -376.636935 2.665878 BFGS: 45 10:34:20 -377.022032 2.457118 BFGS: 46 10:34:20 -377.373120 2.242407 BFGS: 47 10:34:20 -377.689367 2.021680 BFGS: 48 10:34:21 -377.969969 1.794858 BFGS: 49 10:34:21 -378.214167 1.561954 BFGS: 50 10:34:22 -378.421243 1.322931 BFGS: 51 10:34:22 -378.590553 1.077981 BFGS: 52 10:34:23 -378.721547 0.827118 BFGS: 53 10:34:23 -378.813984 0.574157 BFGS: 54 10:34:24 -378.867849 0.314376 BFGS: 55 10:34:24 -378.884104 0.168934 BFGS: 56 10:34:24 -378.884727 0.159508 BFGS: 57 10:34:25 -378.891623 0.262695 BFGS: 58 10:34:25 -378.897576 0.437707 BFGS: 59 10:34:25 -378.905808 0.587336 BFGS: 60 10:34:26 -378.914921 0.718816 BFGS: 61 10:34:26 -378.924518 0.848599 BFGS: 62 10:34:26 -378.935533 0.969750 BFGS: 63 10:34:27 -378.945491 1.086748 BFGS: 64 10:34:27 -378.956310 1.203774 BFGS: 65 10:34:27 -378.972785 1.318402 BFGS: 66 10:34:28 -378.990160 1.436407 BFGS: 67 10:34:28 -379.007914 1.553802 BFGS: 68 10:34:29 -379.026734 1.671406 BFGS: 69 10:34:29 -379.047390 1.777001 BFGS: 70 10:34:29 -379.069484 1.858216 BFGS: 71 10:34:30 -379.108197 1.883172 BFGS: 72 10:34:30 -379.148200 1.892076 BFGS: 73 10:34:31 -379.189018 1.897060 BFGS: 74 10:34:31 -379.238482 1.884350 BFGS: 75 10:34:32 -379.299309 1.829218 BFGS: 76 10:34:32 -379.367908 1.745992 BFGS: 77 10:34:33 -379.442768 1.812882 BFGS: 78 10:34:33 -379.521855 1.907753 BFGS: 79 10:34:34 -379.590919 1.954076 BFGS: 80 10:34:34 -379.664060 1.994276 BFGS: 81 10:34:35 -379.741248 2.026780 BFGS: 82 10:34:35 -379.822326 2.054041 BFGS: 83 10:34:36 -379.906839 2.077175 BFGS: 84 10:34:36 -379.994423 2.097089 BFGS: 85 10:34:36 -380.084775 2.114453 BFGS: 86 10:34:37 -380.177657 2.129785 BFGS: 87 10:34:37 -380.272882 2.143491 BFGS: 88 10:34:37 -380.370302 2.155894 BFGS: 89 10:34:38 -380.469801 2.167254 BFGS: 90 10:34:38 -380.571289 2.177782 BFGS: 91 10:34:39 -380.674696 2.187651 BFGS: 92 10:34:39 -380.779971 2.197005 BFGS: 93 10:34:40 -380.887071 2.205961 BFGS: 94 10:34:40 -380.995970 2.214619 BFGS: 95 10:34:41 -381.106646 2.223063 BFGS: 96 10:34:41 -381.219087 2.231361 BFGS: 97 10:34:42 -381.333284 2.239572 BFGS: 98 10:34:42 -381.449235 2.247745 BFGS: 99 10:34:42 -381.567049 2.255768 BFGS: 100 10:34:43 -381.687787 2.265610 BFGS: 101 10:34:43 -381.809383 2.273803 BFGS: 102 10:34:44 -381.932776 2.282340 BFGS: 103 10:34:44 -382.058145 2.297189 BFGS: 104 10:34:45 -382.185138 2.304764 BFGS: 105 10:34:45 -382.314136 2.313303 BFGS: 106 10:34:45 -382.445115 2.322833 BFGS: 107 10:34:46 -382.578564 2.332890 BFGS: 108 10:34:46 -382.713426 2.341620 BFGS: 109 10:34:47 -382.852478 2.354655 BFGS: 110 10:34:47 -382.991686 2.363580 BFGS: 111 10:34:48 -383.133001 2.373760 BFGS: 112 10:34:48 -383.276075 2.382342 BFGS: 113 10:34:49 -383.421335 2.392928 BFGS: 114 10:34:49 -383.568256 2.403389 BFGS: 115 10:34:49 -383.717116 2.414003 BFGS: 116 10:34:50 -383.867870 2.424723 BFGS: 117 10:34:50 -384.020551 2.435556 BFGS: 118 10:34:50 -384.175155 2.446497 BFGS: 119 10:34:50 -384.331688 2.457537 BFGS: 120 10:34:51 -384.490151 2.468673 BFGS: 121 10:34:51 -384.650547 2.479896 BFGS: 122 10:34:51 -384.812931 2.495990 BFGS: 123 10:34:52 -384.977096 2.506606 BFGS: 124 10:34:52 -385.143349 2.517815 BFGS: 125 10:34:52 -385.311590 2.528979 BFGS: 126 10:34:53 -385.481772 2.540316 BFGS: 127 10:34:53 -385.653887 2.551688 BFGS: 128 10:34:53 -385.827926 2.563138 BFGS: 129 10:34:54 -386.003882 2.574627 BFGS: 130 10:34:54 -386.181750 2.586158 BFGS: 131 10:34:55 -386.361524 2.597713 BFGS: 132 10:34:55 -386.543196 2.609286 BFGS: 133 10:34:56 -386.726758 2.620866 BFGS: 134 10:34:56 -386.912203 2.632443 BFGS: 135 10:34:57 -387.099520 2.644009 BFGS: 136 10:34:57 -387.288699 2.655553 BFGS: 137 10:34:57 -387.479782 2.672825 BFGS: 138 10:34:58 -387.671636 2.680998 BFGS: 139 10:34:59 -387.866920 2.693667 BFGS: 140 10:34:59 -388.063290 2.704147 BFGS: 141 10:35:00 -388.262285 2.725417 BFGS: 142 10:35:00 -388.462386 2.734986 BFGS: 143 10:35:01 -388.664495 2.745697 BFGS: 144 10:35:01 -388.868456 2.755881 BFGS: 145 10:35:02 -389.074192 2.766410 BFGS: 146 10:35:02 -389.281685 2.776702 BFGS: 147 10:35:03 -389.490895 2.787077 BFGS: 148 10:35:03 -389.701809 2.797307 BFGS: 149 10:35:03 -389.914398 2.807511 BFGS: 150 10:35:04 -390.128930 2.817585 BFGS: 151 10:35:04 -390.347198 2.830102 BFGS: 152 10:35:05 -390.565680 2.838849 BFGS: 153 10:35:05 -390.787498 2.852323 BFGS: 154 10:35:06 -391.008674 2.860727 BFGS: 155 10:35:06 -391.232532 2.871716 BFGS: 156 10:35:07 -391.457187 2.880763 BFGS: 157 10:35:07 -391.684500 2.891607 BFGS: 158 10:35:08 -391.912308 2.900415 BFGS: 159 10:35:08 -392.142012 2.910030 BFGS: 160 10:35:09 -392.372733 2.918719 BFGS: 161 10:35:09 -392.605038 2.927590 BFGS: 162 10:35:09 -392.838506 2.935941 BFGS: 163 10:35:10 -393.073379 2.944215 BFGS: 164 10:35:10 -393.309439 2.952122 BFGS: 165 10:35:11 -393.546783 2.959839 BFGS: 166 10:35:11 -393.785285 2.967246 BFGS: 167 10:35:11 -394.024977 2.974408 BFGS: 168 10:35:12 -394.265772 2.981275 BFGS: 169 10:35:12 -394.507671 2.987868 BFGS: 170 10:35:12 -394.750606 2.994164 BFGS: 171 10:35:13 -394.994559 3.000164 BFGS: 172 10:35:13 -395.239472 3.005859 BFGS: 173 10:35:14 -395.485317 3.011240 BFGS: 174 10:35:14 -395.732214 3.015853 BFGS: 175 10:35:14 -395.980655 3.021593 BFGS: 176 10:35:15 -396.229142 3.025739 BFGS: 177 10:35:15 -396.478781 3.030330 BFGS: 178 10:35:16 -396.728720 3.033916 BFGS: 179 10:35:16 -396.979583 3.037584 BFGS: 180 10:35:17 -397.230793 3.040520 BFGS: 181 10:35:17 -397.482740 3.043328 BFGS: 182 10:35:17 -397.735009 3.045546 BFGS: 183 10:35:18 -397.987858 3.047509 BFGS: 184 10:35:18 -398.240966 3.048954 BFGS: 185 10:35:18 -398.494513 3.050065 BFGS: 186 10:35:18 -398.748484 3.049956 BFGS: 187 10:35:18 -399.005401 3.053846 BFGS: 188 10:35:18 -399.258994 3.051076 BFGS: 189 10:35:18 -399.516753 3.055790 BFGS: 190 10:35:18 -399.782017 3.073082 BFGS: 191 10:35:19 -400.048782 3.094272 BFGS: 192 10:35:19 -400.314724 3.125935 BFGS: 193 10:35:19 -400.579228 3.156444 BFGS: 194 10:35:19 -400.842192 3.186030 BFGS: 195 10:35:19 -401.102338 3.233665 BFGS: 196 10:35:19 -401.352543 3.304611 BFGS: 197 10:35:19 -401.607846 3.401025 BFGS: 198 10:35:19 -401.835543 3.514108 BFGS: 199 10:35:19 -402.037401 3.642374 BFGS: 200 10:35:20 -402.224583 3.762269 BFGS: 201 10:35:20 -402.404141 3.904584 BFGS: 202 10:35:20 -402.581502 4.041533 BFGS: 203 10:35:20 -402.759241 4.176522 BFGS: 204 10:35:20 -402.934036 4.308458 BFGS: 205 10:35:20 -403.109417 4.449821 BFGS: 206 10:35:20 -403.284269 4.573289 BFGS: 207 10:35:20 -403.458700 4.712725 BFGS: 208 10:35:20 -403.632300 4.828398 BFGS: 209 10:35:21 -403.805438 4.971685 BFGS: 210 10:35:21 -403.978039 5.093570 BFGS: 211 10:35:21 -404.149193 5.217316 BFGS: 212 10:35:21 -404.319676 5.325163 BFGS: 213 10:35:21 -404.490919 5.436461 BFGS: 214 10:35:21 -404.662867 5.537365 BFGS: 215 10:35:21 -404.835550 5.636750 BFGS: 216 10:35:21 -405.008835 5.728526 BFGS: 217 10:35:21 -405.182707 5.816617 BFGS: 218 10:35:21 -405.357140 5.898140 BFGS: 219 10:35:21 -405.531237 5.974460 BFGS: 220 10:35:22 -405.701181 6.042574 BFGS: 221 10:35:22 -405.867408 6.103722 BFGS: 222 10:35:22 -406.030243 6.157535 BFGS: 223 10:35:22 -406.190003 6.204766 BFGS: 224 10:35:22 -406.346936 6.245353 BFGS: 225 10:35:22 -406.501391 6.284010 BFGS: 226 10:35:22 -406.653296 6.317556 BFGS: 227 10:35:22 -406.802815 6.340851 BFGS: 228 10:35:22 -406.950292 6.358612 BFGS: 229 10:35:22 -407.095882 6.371316 BFGS: 230 10:35:22 -407.239610 6.378524 BFGS: 231 10:35:22 -407.381603 6.380910 BFGS: 232 10:35:22 -407.521916 6.378349 BFGS: 233 10:35:23 -407.660621 6.371262 BFGS: 234 10:35:23 -407.797765 6.359655 BFGS: 235 10:35:23 -407.933394 6.343828 BFGS: 236 10:35:23 -408.067542 6.323854 BFGS: 237 10:35:23 -408.200239 6.299963 BFGS: 238 10:35:23 -408.331506 6.272260 BFGS: 239 10:35:23 -408.461363 6.240936 BFGS: 240 10:35:23 -408.589822 6.206112 BFGS: 241 10:35:23 -408.716891 6.167954 BFGS: 242 10:35:23 -408.842642 6.126109 BFGS: 243 10:35:23 -408.967050 6.081913 BFGS: 244 10:35:23 -409.090219 6.034126 BFGS: 245 10:35:24 -409.212012 5.984646 BFGS: 246 10:35:24 -409.332343 5.931648 BFGS: 247 10:35:24 -409.451276 5.876536 BFGS: 248 10:35:24 -409.568811 5.818722 BFGS: 249 10:35:24 -409.684951 5.758880 BFGS: 250 10:35:24 -409.800111 5.696749 BFGS: 251 10:35:24 -409.914451 5.634595 BFGS: 252 10:35:24 -410.027112 5.568258 BFGS: 253 10:35:24 -410.138327 5.501073 BFGS: 254 10:35:24 -410.248101 5.431587 BFGS: 255 10:35:25 -410.356455 5.361060 BFGS: 256 10:35:25 -410.463381 5.288867 BFGS: 257 10:35:25 -410.568892 5.215615 BFGS: 258 10:35:25 -410.672991 5.141111 BFGS: 259 10:35:25 -410.775688 5.065678 BFGS: 260 10:35:25 -410.876998 4.991072 BFGS: 261 10:35:25 -410.976889 4.913905 BFGS: 262 10:35:25 -411.075483 4.836071 BFGS: 263 10:35:25 -411.172740 4.757843 BFGS: 264 10:35:25 -411.268703 4.678562 BFGS: 265 10:35:26 -411.363418 4.599800 BFGS: 266 10:35:26 -411.456914 4.520607 BFGS: 267 10:35:26 -411.549220 4.441632 BFGS: 268 10:35:26 -411.640392 4.362714 BFGS: 269 10:35:26 -411.730708 4.283722 BFGS: 270 10:35:26 -411.820036 4.205886 BFGS: 271 10:35:26 -411.908408 4.128336 BFGS: 272 10:35:26 -411.995909 4.051657 BFGS: 273 10:35:26 -412.082633 3.975801 BFGS: 274 10:35:26 -412.168679 3.901022 BFGS: 275 10:35:26 -412.254162 3.827423 BFGS: 276 10:35:26 -412.339205 3.755185 BFGS: 277 10:35:27 -412.423949 3.684453 BFGS: 278 10:35:27 -412.508545 3.615391 BFGS: 279 10:35:27 -412.593399 3.556196 BFGS: 280 10:35:27 -412.679068 3.491539 BFGS: 281 10:35:27 -412.764815 3.429375 BFGS: 282 10:35:27 -412.851186 3.368835 BFGS: 283 10:35:27 -412.938414 3.313312 BFGS: 284 10:35:27 -413.026804 3.257673 BFGS: 285 10:35:27 -413.116339 3.204477 BFGS: 286 10:35:27 -413.207817 3.154002 BFGS: 287 10:35:27 -413.302173 3.106773 BFGS: 288 10:35:27 -413.400455 3.063282 BFGS: 289 10:35:28 -413.503839 3.024120 BFGS: 290 10:35:28 -413.613651 2.989933 BFGS: 291 10:35:28 -413.731390 2.961444 BFGS: 292 10:35:28 -413.858755 2.939447 BFGS: 293 10:35:28 -413.997682 2.924814 BFGS: 294 10:35:28 -414.150387 2.918497 BFGS: 295 10:35:28 -414.319423 2.921538 BFGS: 296 10:35:28 -414.507760 2.935078 BFGS: 297 10:35:28 -414.718871 2.960362 BFGS: 298 10:35:28 -414.956855 2.998758 BFGS: 299 10:35:28 -415.226572 3.051756 BFGS: 300 10:35:28 -415.533810 3.120983 BFGS: 301 10:35:28 -415.885487 3.208195 BFGS: 302 10:35:28 -416.289920 3.320506 BFGS: 303 10:35:28 -416.757390 3.449480 BFGS: 304 10:35:29 -417.298996 3.602284 BFGS: 305 10:35:29 -417.928598 3.780969 BFGS: 306 10:35:29 -418.661904 3.987381 BFGS: 307 10:35:29 -419.516858 4.223171 BFGS: 308 10:35:29 -420.513005 4.489547 BFGS: 309 10:35:29 -421.670772 4.787110 BFGS: 310 10:35:29 -423.009769 5.115596 BFGS: 311 10:35:29 -424.546754 5.474024 BFGS: 312 10:35:29 -426.290994 5.858998 BFGS: 313 10:35:29 -428.234227 6.263787 BFGS: 314 10:35:29 -430.352045 6.684548 BFGS: 315 10:35:29 -432.579839 7.108870 BFGS: 316 10:35:30 -434.811408 7.518709 BFGS: 317 10:35:30 -436.702891 7.821484 BFGS: 318 10:35:30 -438.254607 8.041125 BFGS: 319 10:35:30 -439.527399 8.180840 BFGS: 320 10:35:30 -440.572379 8.264197 BFGS: 321 10:35:30 -441.456192 8.300208 BFGS: 322 10:35:30 -442.209975 8.316431 BFGS: 323 10:35:30 -442.874859 8.300411 BFGS: 324 10:35:30 -443.464056 8.270146 BFGS: 325 10:35:30 -443.997703 8.223702 BFGS: 326 10:35:30 -444.486049 8.167733 BFGS: 327 10:35:30 -444.939180 8.102159 BFGS: 328 10:35:30 -445.362909 8.026315 BFGS: 329 10:35:31 -445.763206 7.942710 BFGS: 330 10:35:31 -446.143815 7.852223 BFGS: 331 10:35:31 -446.507443 7.755319 BFGS: 332 10:35:31 -446.856318 7.652562 BFGS: 333 10:35:31 -447.191882 7.544388 BFGS: 334 10:35:31 -447.515268 7.431176 BFGS: 335 10:35:31 -447.827125 7.313276 BFGS: 336 10:35:31 -448.127921 7.190961 BFGS: 337 10:35:31 -448.417853 7.064503 BFGS: 338 10:35:31 -448.697038 6.934116 BFGS: 339 10:35:31 -448.965475 6.800017 BFGS: 340 10:35:31 -449.223155 6.662385 BFGS: 341 10:35:31 -449.470058 6.521406 BFGS: 342 10:35:31 -449.706207 6.377246 BFGS: 343 10:35:31 -449.931671 6.230076 BFGS: 344 10:35:31 -450.146588 6.080057 BFGS: 345 10:35:32 -450.351231 5.927235 BFGS: 346 10:35:32 -450.546192 5.772128 BFGS: 347 10:35:32 -450.731227 5.614827 BFGS: 348 10:35:32 -450.906885 5.455245 BFGS: 349 10:35:32 -451.073512 5.293748 BFGS: 350 10:35:32 -451.231593 5.130370 BFGS: 351 10:35:32 -451.381652 4.964947 BFGS: 352 10:35:32 -451.524026 4.798515 BFGS: 353 10:35:32 -451.659205 4.630933 BFGS: 354 10:35:32 -451.787555 4.462105 BFGS: 355 10:35:32 -451.909426 4.292384 BFGS: 356 10:35:32 -452.025198 4.309515 BFGS: 357 10:35:32 -452.135193 4.345240 BFGS: 358 10:35:32 -452.239714 4.375317 BFGS: 359 10:35:32 -452.339025 4.399250 BFGS: 360 10:35:32 -452.433363 4.417523 BFGS: 361 10:35:32 -452.523028 4.430534 BFGS: 362 10:35:32 -452.608065 4.436465 BFGS: 363 10:35:32 -452.688787 4.438071 BFGS: 364 10:35:32 -452.765220 4.433691 BFGS: 365 10:35:32 -452.837464 4.424496 BFGS: 366 10:35:33 -452.905615 4.409922 BFGS: 367 10:35:33 -452.969759 4.390489 BFGS: 368 10:35:33 -453.029970 4.366024 BFGS: 369 10:35:33 -453.086312 4.336760 BFGS: 370 10:35:33 -453.138844 4.302643 BFGS: 371 10:35:33 -453.187795 4.267921 BFGS: 372 10:35:33 -453.232919 4.224917 BFGS: 373 10:35:33 -453.274412 4.176062 BFGS: 374 10:35:33 -453.312279 4.122733 BFGS: 375 10:35:33 -453.346550 4.063692 BFGS: 376 10:35:33 -453.377252 3.999077 BFGS: 377 10:35:33 -453.404417 3.927690 BFGS: 378 10:35:33 -453.428087 3.848331 BFGS: 379 10:35:33 -453.448356 3.757785 BFGS: 380 10:35:33 -453.465515 3.648262 BFGS: 381 10:35:33 -453.476516 3.565732 BFGS: 382 10:35:33 -453.488257 3.473003 BFGS: 383 10:35:33 -453.498260 3.433879 BFGS: 384 10:35:33 -453.506082 3.466091 BFGS: 385 10:35:33 -453.509823 3.464878 BFGS: 386 10:35:33 -453.512226 3.452088 BFGS: 387 10:35:33 -453.514082 3.437652 BFGS: 388 10:35:34 -453.515913 3.425002 BFGS: 389 10:35:34 -453.517126 3.422283 BFGS: 390 10:35:34 -453.517715 3.426948 BFGS: 391 10:35:34 -453.517986 3.432718 BFGS: 392 10:35:34 -453.518105 3.437873 BFGS: 393 10:35:34 -453.518151 3.440678 BFGS: 394 10:35:34 -453.518168 3.443748 BFGS: 395 10:35:34 -453.518169 3.443875 BFGS: 396 10:35:34 -453.518209 3.447033 BFGS: 397 10:35:34 -453.518273 3.450164 BFGS: 398 10:35:34 -453.518478 3.456443 BFGS: 399 10:35:34 -453.518979 3.465815 BFGS: 400 10:35:34 -453.520328 3.481322 BFGS: 401 10:35:34 -453.523894 3.505802 BFGS: 402 10:35:34 -453.533211 3.555425 BFGS: 403 10:35:34 -453.554777 3.806109 BFGS: 404 10:35:34 -453.610931 4.205318 BFGS: 405 10:35:34 -453.699707 4.581951 BFGS: 406 10:35:34 -453.830418 4.933288 BFGS: 407 10:35:34 -454.007218 5.259193 BFGS: 408 10:35:34 -454.231954 5.559652 BFGS: 409 10:35:34 -454.505872 5.835920 BFGS: 410 10:35:34 -454.831040 6.088069 BFGS: 411 10:35:35 -455.215528 6.315875 BFGS: 412 10:35:35 -455.655531 6.519141 BFGS: 413 10:35:35 -456.139991 6.711329 BFGS: 414 10:35:35 -456.678172 6.834171 BFGS: 415 10:35:35 -457.319021 6.978522 BFGS: 416 10:35:35 -458.061678 7.082720 BFGS: 417 10:35:35 -458.832605 7.181447 BFGS: 418 10:35:35 -459.612396 7.250224 BFGS: 419 10:35:35 -460.419370 7.334050 BFGS: 420 10:35:35 -461.261931 7.433536 BFGS: 421 10:35:35 -462.135806 7.565177 BFGS: 422 10:35:35 -463.078279 7.746778 BFGS: 423 10:35:35 -464.141569 7.999121 BFGS: 424 10:35:35 -465.367911 8.294596 BFGS: 425 10:35:35 -466.667643 8.605948 BFGS: 426 10:35:35 -468.031524 8.898752 BFGS: 427 10:35:35 -469.437868 9.176608 BFGS: 428 10:35:35 -470.845700 9.359945 BFGS: 429 10:35:35 -471.889262 9.365121 BFGS: 430 10:35:35 -472.816345 9.140320 BFGS: 431 10:35:35 -473.693942 8.533653 BFGS: 432 10:35:35 -474.443352 7.392228 BFGS: 433 10:35:35 -474.924176 6.059841 BFGS: 434 10:35:36 -475.285922 4.567361 BFGS: 435 10:35:36 -475.580729 2.870465 BFGS: 436 10:35:36 -475.723757 1.636797 BFGS: 437 10:35:36 -475.803878 1.124931 BFGS: 438 10:35:36 -475.872517 0.720116 BFGS: 439 10:35:36 -475.928972 0.618616 BFGS: 440 10:35:36 -475.981653 0.529131 BFGS: 441 10:35:36 -476.026052 0.447719 BFGS: 442 10:35:36 -476.066575 0.372590 BFGS: 443 10:35:36 -476.096299 0.318053 BFGS: 444 10:35:36 -476.117471 0.224653 BFGS: 445 10:35:36 -476.128447 0.115965 BFGS: 446 10:35:36 -476.129904 0.047678 BFGS: 447 10:35:36 -476.129942 0.020072 BFGS: 448 10:35:36 -476.129959 0.003874 BFGS: 449 10:35:36 -476.129959 0.000121 BFGS: 450 10:35:36 -476.129959 0.000078 BFGS: 451 10:35:36 -476.129959 0.000005 BFGS: 452 10:35:36 -476.129959 0.000001 BFGS: 453 10:35:36 -476.129959 0.000000 BFGS: 454 10:35:36 -476.129959 0.000000 Minimization converged after 454 steps. Maximum force component: 4.851576903981492e-10 eV/Angstrom Maximum stress component: 1.880577456845151e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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 = [[9.80198335e-32 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 1.02253848e-29 5.65067396e-01] [6.02503902e-17 8.47937246e-17 4.34932604e-01] [6.66666667e-01 3.33333333e-01 8.98400730e-01] [6.66666667e-01 3.33333333e-01 7.68265937e-01] [3.33333333e-01 6.66666667e-01 2.31734063e-01] [3.33333333e-01 6.66666667e-01 1.01599270e-01] [5.00000000e-01 4.34096523e-30 5.00000000e-01] [4.70299170e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.10920844e-16 1.56274748e-29 7.61147038e-01] [3.59461954e-17 2.26694851e-30 2.38852962e-01] [6.66666667e-01 3.33333333e-01 9.44803712e-02] [6.66666667e-01 3.33333333e-01 5.72186295e-01] [3.33333333e-01 6.66666667e-01 4.27813705e-01] [3.33333333e-01 6.66666667e-01 9.05519629e-01] [5.73481470e-01 4.26518530e-01 2.43717845e-01] [5.73481470e-01 1.46962941e-01 2.43717845e-01] [8.53037059e-01 4.26518530e-01 2.43717845e-01] [4.26518530e-01 5.73481470e-01 7.56282155e-01] [1.46962941e-01 5.73481470e-01 7.56282155e-01] [4.26518530e-01 8.53037059e-01 7.56282155e-01] [2.40148137e-01 7.59851863e-01 5.77051178e-01] [2.40148137e-01 4.80296274e-01 5.77051178e-01] [5.19703726e-01 7.59851863e-01 5.77051178e-01] [9.31851963e-02 9.06814804e-01 8.96154888e-02] [8.13629607e-01 9.06814804e-01 8.96154888e-02] [9.31851963e-02 1.86370393e-01 8.96154888e-02] [9.06814804e-01 9.31851963e-02 9.10384511e-01] [9.06814804e-01 8.13629607e-01 9.10384511e-01] [1.86370393e-01 9.31851963e-02 9.10384511e-01] [7.59851863e-01 2.40148137e-01 4.22948822e-01] [4.80296274e-01 2.40148137e-01 4.22948822e-01] [7.59851863e-01 5.19703726e-01 4.22948822e-01]] cellpar = Cell([[4.72134800680413, 2.0294147269770815e-16, -3.4503250114271735e-15], [-2.3606740034020652, 4.088807313999418, -2.775370124738419e-15], [-5.6757776274686185e-15, -4.46850661091769e-15, 19.856144584217898]]) forces = [[-8.04213703e-45 1.07516675e-30 2.78466421e-29] [-6.20747810e-31 1.07516675e-30 3.13274724e-29] [-8.18635072e-45 1.43355566e-30 2.78466421e-29] [ 1.23961137e-25 9.75906215e-26 -4.33651253e-10] [-1.23964447e-25 -9.75863208e-26 4.33651253e-10] [ 1.23964654e-25 9.75863208e-26 -4.33651253e-10] [-1.23959481e-25 -9.75920551e-26 4.33651253e-10] [ 1.23960309e-25 9.75906215e-26 -4.33651253e-10] [-1.23965275e-25 -9.75877544e-26 4.33651253e-10] [ 6.62130998e-30 -2.29368906e-29 2.08849816e-29] [ 4.96598248e-30 2.86711132e-30 1.39233211e-29] [ 8.95941987e-45 1.43355566e-29 -3.48083026e-29] [-1.32426200e-29 2.29368906e-29 6.09145296e-29] [-3.97278599e-29 -3.22579158e-44 1.35752380e-28] [ 8.27663747e-30 -2.58040019e-29 1.91445665e-29] [ 6.62130998e-30 -2.29368906e-29 1.39233211e-29] [ 6.62130998e-30 -2.84875110e-45 1.39233211e-29] [ 6.62130998e-30 1.14684453e-29 -2.78466421e-29] [-1.38680264e-25 -1.09181120e-25 4.85157690e-10] [ 1.38679023e-25 1.09181837e-25 -4.85157690e-10] [-1.38680058e-25 -1.09181479e-25 4.85157690e-10] [ 1.38680678e-25 1.09181837e-25 -4.85157690e-10] [-1.38679851e-25 -1.09181837e-25 4.85157690e-10] [ 1.38680058e-25 1.09182196e-25 -4.85157690e-10] [-4.41422140e-11 2.54855191e-11 1.41941734e-10] [-4.30728084e-26 -5.09710382e-11 1.41941734e-10] [ 4.41422140e-11 2.54855191e-11 1.41941734e-10] [ 4.41422140e-11 -2.54855191e-11 -1.41941734e-10] [-4.41422140e-11 -2.54855191e-11 -1.41941734e-10] [ 3.66104599e-26 5.09710382e-11 -1.41941734e-10] [-4.41422140e-11 2.54855191e-11 1.41941734e-10] [-3.01481113e-26 -5.09710382e-11 1.41941734e-10] [ 4.41422140e-11 2.54855191e-11 1.41941734e-10] [ 4.41422140e-11 -2.54855191e-11 -1.41941734e-10] [-4.41422140e-11 -2.54855191e-11 -1.41941734e-10] [ 4.04243344e-26 5.09710382e-11 -1.41941734e-10] [-4.41422140e-11 2.54855191e-11 1.41941734e-10] [-3.77758604e-26 -5.09710382e-11 1.41941734e-10] [ 4.41422140e-11 2.54855191e-11 1.41941734e-10] [ 4.41422140e-11 -2.54855191e-11 -1.41941734e-10] [-4.41422140e-11 -2.54855191e-11 -1.41941734e-10] [ 4.15897350e-26 5.09710382e-11 -1.41941734e-10]] stress = [5.40658640e-12 5.40658640e-12 1.88057746e-11 2.19161465e-26 1.52885464e-26 1.28184681e-26] energy per atom = -11.336427605594844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0