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: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== 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 08:59:31 -1296.763368 3.517433 BFGS: 1 08:59:31 -1299.159420 1.564427 BFGS: 2 08:59:31 -1299.840901 0.793343 BFGS: 3 08:59:31 -1299.895386 0.781169 BFGS: 4 08:59:31 -1300.086228 0.737020 BFGS: 5 08:59:31 -1300.254307 0.692003 BFGS: 6 08:59:31 -1300.409264 0.645858 BFGS: 7 08:59:31 -1300.556468 0.592815 BFGS: 8 08:59:31 -1300.700429 0.551611 BFGS: 9 08:59:31 -1300.842791 0.559433 BFGS: 10 08:59:31 -1300.983332 0.574589 BFGS: 11 08:59:31 -1301.122458 0.569708 BFGS: 12 08:59:31 -1301.259852 0.546044 BFGS: 13 08:59:31 -1301.394805 0.504254 BFGS: 14 08:59:31 -1301.525614 0.444254 BFGS: 15 08:59:31 -1301.652158 0.365495 BFGS: 16 08:59:31 -1301.771283 0.265941 BFGS: 17 08:59:31 -1301.881040 0.140541 BFGS: 18 08:59:32 -1301.945921 0.083842 BFGS: 19 08:59:32 -1301.945054 0.077124 BFGS: 20 08:59:32 -1301.889108 0.056732 BFGS: 21 08:59:32 -1301.894775 0.058120 BFGS: 22 08:59:32 -1301.923837 0.044457 BFGS: 23 08:59:32 -1301.918348 0.045649 BFGS: 24 08:59:32 -1301.919235 0.042390 BFGS: 25 08:59:33 -1301.923387 0.038210 BFGS: 26 08:59:33 -1301.933589 0.028214 BFGS: 27 08:59:33 -1301.943937 0.036825 BFGS: 28 08:59:33 -1301.944043 0.027226 BFGS: 29 08:59:33 -1301.951683 0.024505 BFGS: 30 08:59:33 -1301.939037 0.017988 BFGS: 31 08:59:33 -1301.910444 0.006062 BFGS: 32 08:59:33 -1301.916594 0.001205 BFGS: 33 08:59:33 -1301.918652 0.006414 BFGS: 34 08:59:33 -1301.916888 0.000941 BFGS: 35 08:59:34 -1301.917151 0.005659 BFGS: 36 08:59:34 -1301.916952 0.000899 BFGS: 37 08:59:34 -1301.916971 0.005586 BFGS: 38 08:59:34 -1301.916885 0.000895 BFGS: 39 08:59:34 -1301.916863 0.000890 BFGS: 40 08:59:34 -1301.917324 0.000784 BFGS: 41 08:59:34 -1301.917934 0.000823 BFGS: 42 08:59:34 -1301.918369 0.000760 BFGS: 43 08:59:34 -1301.918851 0.000334 BFGS: 44 08:59:35 -1301.918781 0.000061 BFGS: 45 08:59:35 -1301.918740 0.000008 BFGS: 46 08:59:35 -1301.918693 0.000003 BFGS: 47 08:59:35 -1301.918747 0.000002 BFGS: 48 08:59:35 -1301.918851 0.006469 BFGS: 49 08:59:35 -1301.918858 0.006460 BFGS: 50 08:59:35 -1301.916264 0.001588 BFGS: 51 08:59:35 -1301.916660 0.001084 BFGS: 52 08:59:35 -1301.917327 0.000725 BFGS: 53 08:59:35 -1301.918122 0.000367 BFGS: 54 08:59:35 -1301.918581 0.000344 BFGS: 55 08:59:36 -1301.918725 0.000205 BFGS: 56 08:59:36 -1301.918733 0.000081 BFGS: 57 08:59:36 -1301.918824 0.006457 BFGS: 58 08:59:36 -1301.904254 0.195726 BFGS: 59 08:59:36 -1301.918706 0.000076 BFGS: 60 08:59:36 -1301.918772 0.000003 BFGS: 61 08:59:36 -1301.918822 0.006468 BFGS: 62 08:59:36 -1301.918766 0.000058 BFGS: 63 08:59:36 -1301.918754 0.000003 BFGS: 64 08:59:36 -1301.918700 0.000002 BFGS: 65 08:59:36 -1301.918854 0.000004 BFGS: 66 08:59:36 -1301.918750 0.000003 BFGS: 67 08:59:36 -1301.918939 0.006468 BFGS: 68 08:59:36 -1301.918776 0.000008 BFGS: 69 08:59:36 -1301.918761 0.000003 BFGS: 70 08:59:36 -1301.918722 0.000006 BFGS: 71 08:59:36 -1301.918677 0.000002 BFGS: 72 08:59:37 -1301.918843 0.000005 BFGS: 73 08:59:37 -1301.918726 0.000003 BFGS: 74 08:59:37 -1301.918723 0.000004 BFGS: 75 08:59:37 -1301.918718 0.000002 BFGS: 76 08:59:37 -1301.918845 0.000005 BFGS: 77 08:59:37 -1301.918706 0.000002 BFGS: 78 08:59:37 -1301.918737 0.000002 BFGS: 79 08:59:37 -1301.918732 0.000002 BFGS: 80 08:59:37 -1301.918896 0.006470 BFGS: 81 08:59:37 -1301.918718 0.000004 BFGS: 82 08:59:37 -1301.918856 0.000005 BFGS: 83 08:59:37 -1301.918715 0.000002 BFGS: 84 08:59:37 -1301.918746 0.000003 BFGS: 85 08:59:37 -1301.918726 0.000002 BFGS: 86 08:59:37 -1301.918725 0.000002 BFGS: 87 08:59:37 -1301.918732 0.000002 BFGS: 88 08:59:37 -1301.918680 0.000002 BFGS: 89 08:59:37 -1301.918665 0.000001 BFGS: 90 08:59:37 -1301.918783 0.006470 BFGS: 91 08:59:37 -1301.918709 0.000003 BFGS: 92 08:59:37 -1301.918688 0.000003 BFGS: 93 08:59:37 -1301.918680 0.000002 BFGS: 94 08:59:37 -1301.918694 0.000002 BFGS: 95 08:59:37 -1301.918847 0.006469 BFGS: 96 08:59:37 -1301.918763 0.000003 BFGS: 97 08:59:37 -1301.918725 0.000003 BFGS: 98 08:59:38 -1301.918741 0.000003 BFGS: 99 08:59:38 -1301.918732 0.000003 BFGS: 100 08:59:38 -1301.918738 0.000003 BFGS: 101 08:59:38 -1301.918820 0.006471 BFGS: 102 08:59:38 -1301.918776 0.000004 BFGS: 103 08:59:38 -1301.918765 0.000003 BFGS: 104 08:59:38 -1301.918747 0.000003 BFGS: 105 08:59:38 -1301.918767 0.000003 BFGS: 106 08:59:38 -1301.918761 0.000003 BFGS: 107 08:59:38 -1301.918748 0.000003 BFGS: 108 08:59:38 -1301.918761 0.000003 BFGS: 109 08:59:38 -1301.918741 0.000003 BFGS: 110 08:59:38 -1301.918747 0.000003 BFGS: 111 08:59:38 -1301.918772 0.000004 BFGS: 112 08:59:38 -1301.918749 0.000003 BFGS: 113 08:59:38 -1301.918844 0.006470 BFGS: 114 08:59:38 -1301.918753 0.000003 BFGS: 115 08:59:38 -1301.918755 0.000003 BFGS: 116 08:59:38 -1301.918804 0.006470 BFGS: 117 08:59:38 -1301.918756 0.000004 BFGS: 118 08:59:38 -1301.918839 0.006470 BFGS: 119 08:59:38 -1301.918790 0.000005 BFGS: 120 08:59:38 -1301.918724 0.000003 BFGS: 121 08:59:38 -1301.918741 0.000004 BFGS: 122 08:59:38 -1301.918740 0.000004 BFGS: 123 08:59:38 -1301.918733 0.000003 BFGS: 124 08:59:38 -1301.918740 0.000004 BFGS: 125 08:59:38 -1301.918733 0.000003 BFGS: 126 08:59:38 -1301.918740 0.000004 BFGS: 127 08:59:38 -1301.918815 0.006471 BFGS: 128 08:59:38 -1301.918702 0.000003 BFGS: 129 08:59:38 -1301.918724 0.000005 BFGS: 130 08:59:38 -1301.918693 0.000002 BFGS: 131 08:59:38 -1301.918686 0.000002 BFGS: 132 08:59:38 -1301.918689 0.000002 BFGS: 133 08:59:38 -1301.918689 0.000002 BFGS: 134 08:59:38 -1301.918689 0.000002 BFGS: 135 08:59:38 -1301.918771 0.006472 BFGS: 136 08:59:38 -1301.918817 0.000004 BFGS: 137 08:59:38 -1301.918790 0.000004 BFGS: 138 08:59:38 -1301.918804 0.000003 BFGS: 139 08:59:39 -1301.918779 0.000004 BFGS: 140 08:59:39 -1301.918734 0.000010 BFGS: 141 08:59:39 -1301.918785 0.000004 BFGS: 142 08:59:39 -1301.918792 0.000004 BFGS: 143 08:59:39 -1301.918834 0.000005 BFGS: 144 08:59:39 -1301.918748 0.000003 BFGS: 145 08:59:39 -1301.918873 0.006470 BFGS: 146 08:59:39 -1301.918794 0.000004 BFGS: 147 08:59:39 -1301.918827 0.000005 BFGS: 148 08:59:39 -1301.918819 0.000004 BFGS: 149 08:59:39 -1301.918814 0.000004 BFGS: 150 08:59:39 -1301.918833 0.000004 BFGS: 151 08:59:39 -1301.918876 0.006469 BFGS: 152 08:59:39 -1301.918828 0.000006 BFGS: 153 08:59:39 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0.006462 BFGS: 178 08:59:40 -1301.918781 0.000041 BFGS: 179 08:59:40 -1301.918677 0.000026 BFGS: 180 08:59:40 -1301.918769 0.000033 BFGS: 181 08:59:40 -1301.918739 0.000031 BFGS: 182 08:59:40 -1301.918755 0.000018 BFGS: 183 08:59:40 -1301.918692 0.000014 BFGS: 184 08:59:40 -1301.918718 0.000014 BFGS: 185 08:59:40 -1301.918717 0.000013 BFGS: 186 08:59:40 -1301.918662 0.000011 BFGS: 187 08:59:40 -1301.918722 0.000010 BFGS: 188 08:59:40 -1301.918693 0.000010 BFGS: 189 08:59:40 -1301.918802 0.000011 BFGS: 190 08:59:40 -1301.918688 0.000010 BFGS: 191 08:59:40 -1301.918676 0.000010 BFGS: 192 08:59:40 -1301.918702 0.000009 BFGS: 193 08:59:40 -1301.918658 0.000010 BFGS: 194 08:59:40 -1301.918667 0.000010 BFGS: 195 08:59:40 -1301.918784 0.000009 BFGS: 196 08:59:40 -1301.918763 0.000013 BFGS: 197 08:59:40 -1301.918793 0.000009 BFGS: 198 08:59:40 -1301.918768 0.000007 BFGS: 199 08:59:40 -1301.918758 0.000007 BFGS: 200 08:59:40 -1301.918699 0.000015 BFGS: 201 08:59:40 -1301.918852 0.000012 BFGS: 202 08:59:40 -1301.918784 0.006469 BFGS: 203 08:59:40 -1301.918782 0.000005 BFGS: 204 08:59:40 -1301.918766 0.006471 BFGS: 205 08:59:40 -1301.918649 0.000504 BFGS: 206 08:59:40 -1301.918739 0.000007 BFGS: 207 08:59:40 -1301.918903 0.006469 BFGS: 208 08:59:40 -1301.918753 0.000003 BFGS: 209 08:59:40 -1301.918900 0.006469 BFGS: 210 08:59:40 -1301.918835 0.000007 BFGS: 211 08:59:40 -1301.918731 0.000003 BFGS: 212 08:59:40 -1301.918804 0.006471 BFGS: 213 08:59:40 -1301.918724 0.000006 BFGS: 214 08:59:40 -1301.918673 0.000002 BFGS: 215 08:59:40 -1301.918722 0.000003 BFGS: 216 08:59:40 -1301.918721 0.000003 BFGS: 217 08:59:40 -1301.918658 0.000002 BFGS: 218 08:59:40 -1301.918720 0.000003 BFGS: 219 08:59:40 -1301.918729 0.000003 BFGS: 220 08:59:40 -1301.918720 0.000003 BFGS: 221 08:59:41 -1301.918729 0.000003 BFGS: 222 08:59:41 -1301.918721 0.000003 BFGS: 223 08:59:41 -1301.918729 0.000003 BFGS: 224 08:59:41 -1301.918803 0.006471 BFGS: 225 08:59:41 -1301.918710 0.000003 BFGS: 226 08:59:41 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0.006472 BFGS: 251 08:59:41 -1301.918649 0.000002 BFGS: 252 08:59:41 -1301.918790 0.006471 BFGS: 253 08:59:41 -1301.918787 0.000004 BFGS: 254 08:59:41 -1301.918731 0.000003 BFGS: 255 08:59:42 -1301.918680 0.000004 BFGS: 256 08:59:42 -1301.918700 0.000002 BFGS: 257 08:59:42 -1301.918708 0.000002 BFGS: 258 08:59:42 -1301.918716 0.000003 BFGS: 259 08:59:42 -1301.918705 0.000002 BFGS: 260 08:59:42 -1301.918790 0.006471 BFGS: 261 08:59:42 -1301.918813 0.006471 BFGS: 262 08:59:42 -1301.918748 0.000004 BFGS: 263 08:59:42 -1301.918733 0.000003 BFGS: 264 08:59:42 -1301.918721 0.000003 BFGS: 265 08:59:42 -1301.918781 0.000004 BFGS: 266 08:59:42 -1301.918885 0.006467 BFGS: 267 08:59:42 -1301.918766 0.000004 BFGS: 268 08:59:42 -1301.918775 0.000004 BFGS: 269 08:59:42 -1301.918744 0.000004 BFGS: 270 08:59:42 -1301.918736 0.000003 BFGS: 271 08:59:42 -1301.918735 0.000003 BFGS: 272 08:59:42 -1301.918735 0.000003 BFGS: 273 08:59:42 -1301.918735 0.000003 BFGS: 274 08:59:42 -1301.918736 0.000003 BFGS: 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0.000003 BFGS: 324 08:59:44 -1301.918732 0.000003 BFGS: 325 08:59:44 -1301.918814 0.006471 BFGS: 326 08:59:44 -1301.918724 0.000003 BFGS: 327 08:59:44 -1301.918740 0.000003 BFGS: 328 08:59:44 -1301.918737 0.000003 BFGS: 329 08:59:44 -1301.918740 0.000003 BFGS: 330 08:59:44 -1301.918738 0.000003 BFGS: 331 08:59:44 -1301.918740 0.000003 BFGS: 332 08:59:44 -1301.918820 0.006470 BFGS: 333 08:59:44 -1301.918729 0.000003 BFGS: 334 08:59:44 -1301.918732 0.000003 BFGS: 335 08:59:44 -1301.918732 0.000003 BFGS: 336 08:59:44 -1301.918814 0.006471 BFGS: 337 08:59:45 -1301.918724 0.000003 BFGS: 338 08:59:45 -1301.918740 0.000003 BFGS: 339 08:59:45 -1301.918740 0.000003 BFGS: 340 08:59:45 -1301.918820 0.006470 BFGS: 341 08:59:45 -1301.918729 0.000003 BFGS: 342 08:59:45 -1301.918732 0.000003 BFGS: 343 08:59:45 -1301.918814 0.006471 BFGS: 344 08:59:45 -1301.918724 0.000003 BFGS: 345 08:59:45 -1301.918740 0.000003 BFGS: 346 08:59:45 -1301.918740 0.000003 BFGS: 347 08:59:45 -1301.918738 0.000003 BFGS: 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0.000003 BFGS: 1884 09:00:49 -1301.918704 0.000002 BFGS: 1885 09:00:49 -1301.918713 0.000003 BFGS: 1886 09:00:49 -1301.918713 0.000003 BFGS: 1887 09:00:49 -1301.918713 0.000003 BFGS: 1888 09:00:49 -1301.918724 0.000003 BFGS: 1889 09:00:49 -1301.918713 0.000003 BFGS: 1890 09:00:49 -1301.918713 0.000003 BFGS: 1891 09:00:49 -1301.918713 0.000003 BFGS: 1892 09:00:49 -1301.918713 0.000003 BFGS: 1893 09:00:49 -1301.918724 0.000003 BFGS: 1894 09:00:49 -1301.918713 0.000003 BFGS: 1895 09:00:49 -1301.918713 0.000003 BFGS: 1896 09:00:49 -1301.918713 0.000003 BFGS: 1897 09:00:49 -1301.918795 0.006471 BFGS: 1898 09:00:50 -1301.918694 0.000002 BFGS: 1899 09:00:50 -1301.918708 0.000002 BFGS: 1900 09:00:50 -1301.918708 0.000002 BFGS: 1901 09:00:50 -1301.918708 0.000002 BFGS: 1902 09:00:50 -1301.918708 0.000002 BFGS: 1903 09:00:50 -1301.918708 0.000002 BFGS: 1904 09:00:50 -1301.918708 0.000002 BFGS: 1905 09:00:50 -1301.918790 0.006471 BFGS: 1906 09:00:50 -1301.918705 0.000002 BFGS: 1907 09:00:50 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09:02:59 -1301.918727 0.000003 BFGS: 9912 09:02:59 -1301.918716 0.000003 BFGS: 9913 09:02:59 -1301.918727 0.000003 BFGS: 9914 09:02:59 -1301.918802 0.006470 BFGS: 9915 09:02:59 -1301.918755 0.000004 BFGS: 9916 09:02:59 -1301.918730 0.000003 BFGS: 9917 09:02:59 -1301.918719 0.000003 BFGS: 9918 09:02:59 -1301.918727 0.000003 BFGS: 9919 09:02:59 -1301.918798 0.006470 BFGS: 9920 09:02:59 -1301.918755 0.000004 BFGS: 9921 09:02:59 -1301.918730 0.000003 BFGS: 9922 09:02:59 -1301.918719 0.000003 BFGS: 9923 09:02:59 -1301.918809 0.006470 BFGS: 9924 09:02:59 -1301.918755 0.000004 BFGS: 9925 09:02:59 -1301.918821 0.006470 BFGS: 9926 09:02:59 -1301.918754 0.000004 BFGS: 9927 09:02:59 -1301.918730 0.000003 BFGS: 9928 09:02:59 -1301.918730 0.000003 BFGS: 9929 09:02:59 -1301.918719 0.000003 BFGS: 9930 09:02:59 -1301.918727 0.000003 BFGS: 9931 09:02:59 -1301.918719 0.000003 BFGS: 9932 09:02:59 -1301.918727 0.000003 BFGS: 9933 09:02:59 -1301.918716 0.000003 BFGS: 9934 09:02:59 -1301.918727 0.000003 BFGS: 9935 09:02:59 -1301.918719 0.000003 BFGS: 9936 09:02:59 -1301.918727 0.000003 BFGS: 9937 09:02:59 -1301.918716 0.000003 BFGS: 9938 09:02:59 -1301.918727 0.000003 BFGS: 9939 09:02:59 -1301.918719 0.000003 BFGS: 9940 09:02:59 -1301.918727 0.000003 BFGS: 9941 09:02:59 -1301.918719 0.000003 BFGS: 9942 09:02:59 -1301.918727 0.000003 BFGS: 9943 09:02:59 -1301.918716 0.000003 BFGS: 9944 09:02:59 -1301.918727 0.000003 BFGS: 9945 09:02:59 -1301.918719 0.000003 BFGS: 9946 09:02:59 -1301.918809 0.006470 BFGS: 9947 09:02:59 -1301.918744 0.000004 BFGS: 9948 09:02:59 -1301.918727 0.000003 BFGS: 9949 09:02:59 -1301.918719 0.000003 BFGS: 9950 09:02:59 -1301.918727 0.000003 BFGS: 9951 09:02:59 -1301.918716 0.000003 BFGS: 9952 09:02:59 -1301.918727 0.000003 BFGS: 9953 09:02:59 -1301.918719 0.000003 BFGS: 9954 09:02:59 -1301.918809 0.006470 BFGS: 9955 09:02:59 -1301.918744 0.000004 BFGS: 9956 09:02:59 -1301.918727 0.000003 BFGS: 9957 09:02:59 -1301.918802 0.006470 BFGS: 9958 09:02:59 -1301.918837 0.006470 BFGS: 9959 09:02:59 -1301.918752 0.000004 BFGS: 9960 09:02:59 -1301.918730 0.000003 BFGS: 9961 09:02:59 -1301.918813 0.006470 BFGS: 9962 09:02:59 -1301.918744 0.000004 BFGS: 9963 09:02:59 -1301.918746 0.000003 BFGS: 9964 09:02:59 -1301.918813 0.006470 BFGS: 9965 09:02:59 -1301.918744 0.000004 BFGS: 9966 09:02:59 -1301.918727 0.000003 BFGS: 9967 09:02:59 -1301.918719 0.000003 BFGS: 9968 09:02:59 -1301.918727 0.000003 BFGS: 9969 09:03:00 -1301.918719 0.000003 BFGS: 9970 09:03:00 -1301.918727 0.000003 BFGS: 9971 09:03:00 -1301.918798 0.006470 BFGS: 9972 09:03:00 -1301.918755 0.000004 BFGS: 9973 09:03:00 -1301.918730 0.000003 BFGS: 9974 09:03:00 -1301.918802 0.006470 BFGS: 9975 09:03:00 -1301.918755 0.000004 BFGS: 9976 09:03:00 -1301.918730 0.000003 BFGS: 9977 09:03:00 -1301.918802 0.006470 BFGS: 9978 09:03:00 -1301.918755 0.000004 BFGS: 9979 09:03:00 -1301.918746 0.000003 BFGS: 9980 09:03:00 -1301.918719 0.000003 BFGS: 9981 09:03:00 -1301.918809 0.006470 BFGS: 9982 09:03:00 -1301.918755 0.000004 BFGS: 9983 09:03:00 -1301.918719 0.000003 BFGS: 9984 09:03:00 -1301.918727 0.000003 BFGS: 9985 09:03:00 -1301.918802 0.006470 BFGS: 9986 09:03:00 -1301.918755 0.000004 BFGS: 9987 09:03:00 -1301.918730 0.000003 BFGS: 9988 09:03:00 -1301.918719 0.000003 BFGS: 9989 09:03:00 -1301.918809 0.006470 BFGS: 9990 09:03:00 -1301.918837 0.006470 BFGS: 9991 09:03:00 -1301.918752 0.000004 BFGS: 9992 09:03:00 -1301.918750 0.000003 BFGS: 9993 09:03:00 -1301.918719 0.000003 BFGS: 9994 09:03:00 -1301.918809 0.006470 BFGS: 9995 09:03:00 -1301.918755 0.000004 BFGS: 9996 09:03:00 -1301.918719 0.000003 BFGS: 9997 09:03:00 -1301.918727 0.000003 BFGS: 9998 09:03:00 -1301.918719 0.000003 BFGS: 9999 09:03:00 -1301.918727 0.000003 BFGS: 10000 09:03:00 -1301.918719 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3590832569940549e-06 eV/Angstrom Maximum stress component: 2.6061603603725895e-07 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 = [[7.04149780e-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 0.00000000e+00 6.25000059e-01] [6.02503902e-17 8.47937246e-17 3.74999941e-01] [6.66666667e-01 3.33333333e-01 9.58333392e-01] [6.66666667e-01 3.33333333e-01 7.08333274e-01] [3.33333333e-01 6.66666667e-01 2.91666726e-01] [3.33333333e-01 6.66666667e-01 4.16666077e-02] [5.00000000e-01 3.58607804e-30 5.00000000e-01] [1.00000000e+00 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 0.00000000e+00 7.60391713e-01] [3.59461954e-17 0.00000000e+00 2.39608287e-01] [6.66666667e-01 3.33333333e-01 9.37250463e-02] [6.66666667e-01 3.33333333e-01 5.72941620e-01] [3.33333333e-01 6.66666667e-01 4.27058380e-01] [3.33333333e-01 6.66666667e-01 9.06274954e-01] [5.13855533e-01 4.86144467e-01 2.46536086e-01] [5.13855533e-01 2.77110659e-02 2.46536086e-01] [9.72288934e-01 4.86144467e-01 2.46536086e-01] [4.86144467e-01 5.13855533e-01 7.53463914e-01] [2.77110659e-02 5.13855533e-01 7.53463914e-01] [4.86144467e-01 9.72288934e-01 7.53463914e-01] [1.80522200e-01 8.19477800e-01 5.79869419e-01] [1.80522200e-01 3.61044399e-01 5.79869419e-01] [6.38955601e-01 8.19477800e-01 5.79869419e-01] [1.52811134e-01 8.47188866e-01 8.67972474e-02] [6.94377733e-01 8.47188866e-01 8.67972474e-02] [1.52811134e-01 3.05622267e-01 8.67972474e-02] [8.47188866e-01 1.52811134e-01 9.13202753e-01] [8.47188866e-01 6.94377733e-01 9.13202753e-01] [3.05622267e-01 1.52811134e-01 9.13202753e-01] [8.19477800e-01 1.80522200e-01 4.20130581e-01] [3.61044399e-01 1.80522200e-01 4.20130581e-01] [8.19477800e-01 6.38955601e-01 4.20130581e-01]] cellpar = Cell([[5.969224706653713, -1.1350201519611335e-17, -4.487740923128166e-16], [-2.984612353326857, 5.169500236859838, -8.858176194243927e-16], [-1.9870755544674305e-15, -3.171839312935283e-15, 14.621553273136097]]) forces = [[-5.57342656e-45 -8.89649789e-45 4.10110996e-29] [ 1.11468531e-44 1.77929958e-44 -8.20221991e-29] [-5.57342656e-45 -8.89649789e-45 4.10110996e-29] [ 1.43335734e-22 2.50411227e-22 -1.11930274e-06] [-1.41141233e-22 -2.46610240e-22 1.11930274e-06] [ 1.54308238e-22 2.39008266e-22 -1.11930274e-06] [-1.43335734e-22 -2.50411227e-22 1.11930274e-06] [ 1.54308238e-22 2.39008266e-22 -1.11930274e-06] [-1.54308238e-22 -2.54212214e-22 1.11930274e-06] [ 6.69708516e-29 6.54503148e-45 -3.07583247e-29] [ 6.69708516e-29 -9.02383983e-45 4.10110996e-29] [-3.34854258e-29 4.51191992e-45 -2.05055498e-29] [ 3.34854258e-29 -1.17573321e-45 5.12638744e-30] [ 3.34854258e-28 -2.31993835e-28 -4.10110996e-29] [ 1.13773126e-44 -1.15996918e-28 -1.02527749e-29] [ 6.69708516e-29 8.76915595e-45 -4.10110996e-29] [ 6.69708516e-29 -9.02383983e-45 4.10110996e-29] [-6.69708516e-29 4.57559089e-45 -2.05055498e-29] [-1.04814179e-22 -1.54190438e-22 6.58222089e-07] [ 1.07008680e-22 1.42787477e-22 -6.58222089e-07] [-9.82306764e-23 -1.57991425e-22 6.58222089e-07] [ 1.09203181e-22 1.46588464e-22 -6.58222089e-07] [-9.82306764e-23 -1.50389451e-22 6.58222089e-07] [ 9.82306764e-23 1.50389451e-22 -6.58222089e-07] [ 1.73805416e-07 -1.00346604e-07 -1.35908326e-06] [ 1.68776108e-22 2.00693207e-07 -1.35908326e-06] [-1.73805416e-07 -1.00346604e-07 -1.35908326e-06] [-1.73805416e-07 1.00346604e-07 1.35908326e-06] [ 1.73805416e-07 1.00346604e-07 1.35908326e-06] [-1.62260490e-22 -2.00693207e-07 1.35908326e-06] [ 1.73805416e-07 -1.00346604e-07 -1.35908326e-06] [ 1.62260490e-22 2.00693207e-07 -1.35908326e-06] [-1.73805416e-07 -1.00346604e-07 -1.35908326e-06] [-1.73805416e-07 1.00346604e-07 1.35908326e-06] [ 1.73805416e-07 1.00346604e-07 1.35908326e-06] [-1.82010998e-22 -2.00693207e-07 1.35908326e-06] [ 1.73805416e-07 -1.00346604e-07 -1.35908326e-06] [ 2.08480778e-22 2.00693207e-07 -1.35908326e-06] [-1.73805416e-07 -1.00346604e-07 -1.35908326e-06] [-1.73805416e-07 1.00346604e-07 1.35908326e-06] [ 1.73805416e-07 1.00346604e-07 1.35908326e-06] [-2.47981793e-22 -2.00693207e-07 1.35908326e-06]] stress = [ 2.60616036e-07 2.60616036e-07 -1.41923439e-08 -1.46805532e-22 -3.50359814e-23 3.24546412e-23] energy per atom = -30.998064746047618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_hR14_166_acd_ch, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.