element(s): ['Fe'] AFLOW prototype label: A_tP1_123_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.2256', '1.0359004'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]] ========================================= Step Time Energy fmax BFGS: 0 09:49:56 -81.607881 248.840930 BFGS: 1 09:49:56 -77.737402 204.507301 BFGS: 2 09:49:56 -74.256583 174.497705 BFGS: 3 09:49:56 -71.152639 143.040252 BFGS: 4 09:49:56 -68.399048 121.220768 BFGS: 5 09:49:56 -66.064314 105.887486 BFGS: 6 09:49:56 -63.783257 91.033524 BFGS: 7 09:49:56 -61.687659 86.150635 BFGS: 8 09:49:56 -59.528480 73.501060 BFGS: 9 09:49:56 -57.434300 59.361370 BFGS: 10 09:49:56 -55.521200 54.970057 BFGS: 11 09:49:56 -53.703136 42.864110 BFGS: 12 09:49:56 -52.029527 37.377401 BFGS: 13 09:49:56 -50.446767 32.688963 BFGS: 14 09:49:56 -48.955279 28.676875 BFGS: 15 09:49:56 -47.548983 25.231256 BFGS: 16 09:49:56 -46.221302 22.260502 BFGS: 17 09:49:56 -44.965967 19.689255 BFGS: 18 09:49:56 -43.777319 17.455887 BFGS: 19 09:49:56 -42.650065 15.509373 BFGS: 20 09:49:56 -41.579680 13.807077 BFGS: 21 09:49:56 -40.561918 12.313804 BFGS: 22 09:49:56 -39.593015 10.999902 BFGS: 23 09:49:56 -38.669505 10.621692 BFGS: 24 09:49:56 -37.786233 9.490954 BFGS: 25 09:49:56 -36.942896 8.221851 BFGS: 26 09:49:56 -36.137621 7.364569 BFGS: 27 09:49:56 -35.366835 6.238812 BFGS: 28 09:49:56 -34.629497 5.452432 BFGS: 29 09:49:56 -33.922734 4.465709 BFGS: 30 09:49:56 -33.245522 3.978397 BFGS: 31 09:49:56 -32.594821 3.918556 BFGS: 32 09:49:56 -31.968148 3.152152 BFGS: 33 09:49:56 -31.366161 2.802038 BFGS: 34 09:49:56 -30.786448 2.487549 BFGS: 35 09:49:56 -30.227789 2.204693 BFGS: 36 09:49:56 -29.689112 1.949842 BFGS: 37 09:49:56 -29.169273 1.720232 BFGS: 38 09:49:56 -28.667358 1.512980 BFGS: 39 09:49:56 -28.182453 1.325725 BFGS: 40 09:49:56 -27.713707 1.156375 BFGS: 41 09:49:56 -27.260388 1.002903 BFGS: 42 09:49:56 -26.821613 0.864089 BFGS: 43 09:49:56 -26.396771 0.738228 BFGS: 44 09:49:56 -25.985210 0.624035 BFGS: 45 09:49:56 -25.586319 0.520365 BFGS: 46 09:49:56 -25.199519 0.426198 BFGS: 47 09:49:56 -24.824274 0.340620 BFGS: 48 09:49:56 -24.460099 0.262752 BFGS: 49 09:49:56 -24.106464 0.192008 BFGS: 50 09:49:56 -23.762968 0.186299 BFGS: 51 09:49:56 -23.429011 0.121757 BFGS: 52 09:49:56 -23.104342 0.063050 BFGS: 53 09:49:56 -22.788596 0.009650 BFGS: 54 09:49:56 -22.735912 0.001070 BFGS: 55 09:49:56 -22.732894 0.001199 BFGS: 56 09:49:56 -22.732742 0.001190 BFGS: 57 09:49:56 -22.731655 0.000768 BFGS: 58 09:49:56 -22.731949 0.000332 BFGS: 59 09:49:56 -22.732686 0.000049 BFGS: 60 09:49:56 -22.732912 0.000009 BFGS: 61 09:49:56 -22.732938 0.000001 BFGS: 62 09:49:56 -22.732937 0.000000 BFGS: 63 09:49:56 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Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.709270233778792e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[8.087462359896419, -8.19313702229806e-33, 8.087806684234181e-31], [-5.662460656378325e-33, 8.08746235989541, -4.832601373891018e-18], [-1.2858816502216729e-30, -3.2856731046748948e-18, 8.08746249038579]]) forces = [[0. 0. 0.]] stress = [ 1.58516555e-10 1.58516555e-10 5.70927023e-10 -1.98755422e-25 -6.55719984e-41 2.41970959e-56] energy per atom = -22.732937959605145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.