element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.25388226 0.65830555 0. ]] spacegroup = 58 cell = [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]] ========================================= Step Time Energy fmax BFGS: 0 14:33:36 -67.935895 7.837446 BFGS: 1 14:33:36 -69.063969 6.198765 BFGS: 2 14:33:36 -69.918520 5.501344 BFGS: 3 14:33:37 -70.573709 4.667609 BFGS: 4 14:33:37 -71.097534 3.935025 BFGS: 5 14:33:38 -71.488904 3.417208 BFGS: 6 14:33:39 -71.740053 2.975405 BFGS: 7 14:33:39 -71.903802 2.629157 BFGS: 8 14:33:40 -72.043387 2.365315 BFGS: 9 14:33:41 -72.182572 2.461149 BFGS: 10 14:33:42 -72.325948 2.918473 BFGS: 11 14:33:43 -72.472955 3.311838 BFGS: 12 14:33:43 -72.622979 3.650811 BFGS: 13 14:33:44 -72.773727 3.938182 BFGS: 14 14:33:44 -72.924121 4.163922 BFGS: 15 14:33:44 -73.070766 4.329137 BFGS: 16 14:33:45 -73.211753 4.409835 BFGS: 17 14:33:45 -73.344546 4.383412 BFGS: 18 14:33:46 -73.467300 4.218813 BFGS: 19 14:33:46 -73.581393 3.808952 BFGS: 20 14:33:46 -73.697729 2.929008 BFGS: 21 14:33:47 -73.815350 2.158260 BFGS: 22 14:33:47 -73.919883 0.918910 BFGS: 23 14:33:47 -73.940100 0.176095 BFGS: 24 14:33:48 -73.942005 0.205190 BFGS: 25 14:33:48 -73.942919 0.181507 BFGS: 26 14:33:48 -73.945579 0.242710 BFGS: 27 14:33:49 -73.954058 0.515252 BFGS: 28 14:33:49 -73.963260 0.774237 BFGS: 29 14:33:49 -73.972511 1.045904 BFGS: 30 14:33:50 -73.982047 1.309661 BFGS: 31 14:33:50 -73.993887 1.527179 BFGS: 32 14:33:50 -74.010556 1.677779 BFGS: 33 14:33:51 -74.034988 1.735056 BFGS: 34 14:33:51 -74.068577 1.695458 BFGS: 35 14:33:51 -74.115502 1.448839 BFGS: 36 14:33:51 -74.163873 1.053684 BFGS: 37 14:33:51 -74.208581 0.274595 BFGS: 38 14:33:51 -74.212408 0.052333 BFGS: 39 14:33:51 -74.212553 0.022090 BFGS: 40 14:33:51 -74.212566 0.002752 BFGS: 41 14:33:51 -74.212566 0.000537 BFGS: 42 14:33:51 -74.212566 0.000125 BFGS: 43 14:33:51 -74.212566 0.000004 BFGS: 44 14:33:51 -74.212566 0.000000 BFGS: 45 14:33:51 -74.212566 0.000000 Minimization converged after 45 steps. Maximum force component: 5.632868741757558e-10 eV/Angstrom Maximum stress component: 1.3586894223611438e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.94395624e-01 6.68986554e-01 1.06264689e-35] [8.05604376e-01 3.31013446e-01 3.32429815e-35] [3.05604376e-01 1.68986554e-01 5.00000000e-01] [6.94395624e-01 8.31013446e-01 5.00000000e-01]] cellpar = Cell([[4.2006740344628914, 1.2079349793780177e-35, 0.0], [-3.5804165317872044e-35, 5.525282744207239, 0.0], [0.0, 0.0, 2.504468165239507]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.39687942e-10 -5.63286874e-10 0.00000000e+00] [-5.39687942e-10 5.63286874e-10 0.00000000e+00] [-5.39687942e-10 -5.63286874e-10 0.00000000e+00] [ 5.39687942e-10 5.63286874e-10 0.00000000e+00]] stress = [-5.99655009e-11 -1.35868942e-10 -6.83190116e-11 0.00000000e+00 0.00000000e+00 -3.39881045e-32] energy per atom = -12.368760975513501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0