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 16:39:45 -67.935895 7.837446 BFGS: 1 16:39:45 -69.063969 6.198765 BFGS: 2 16:39:46 -69.918520 5.501344 BFGS: 3 16:39:46 -70.573709 4.667609 BFGS: 4 16:39:46 -71.097534 3.935025 BFGS: 5 16:39:46 -71.488904 3.417208 BFGS: 6 16:39:47 -71.740053 2.975405 BFGS: 7 16:39:47 -71.903802 2.629157 BFGS: 8 16:39:47 -72.043387 2.365315 BFGS: 9 16:39:48 -72.182572 2.461149 BFGS: 10 16:39:48 -72.325948 2.918473 BFGS: 11 16:39:48 -72.472955 3.311838 BFGS: 12 16:39:49 -72.622979 3.650811 BFGS: 13 16:39:49 -72.773727 3.938182 BFGS: 14 16:39:49 -72.924121 4.163922 BFGS: 15 16:39:49 -73.070766 4.329137 BFGS: 16 16:39:50 -73.211753 4.409835 BFGS: 17 16:39:50 -73.344546 4.383412 BFGS: 18 16:39:50 -73.467300 4.218813 BFGS: 19 16:39:51 -73.581393 3.808952 BFGS: 20 16:39:51 -73.697729 2.929008 BFGS: 21 16:39:51 -73.815350 2.158260 BFGS: 22 16:39:52 -73.919883 0.918910 BFGS: 23 16:39:52 -73.940100 0.176095 BFGS: 24 16:39:52 -73.942005 0.205190 BFGS: 25 16:39:53 -73.942919 0.181507 BFGS: 26 16:39:53 -73.945579 0.242710 BFGS: 27 16:39:53 -73.954058 0.515252 BFGS: 28 16:39:53 -73.963260 0.774237 BFGS: 29 16:39:54 -73.972511 1.045904 BFGS: 30 16:39:54 -73.982047 1.309661 BFGS: 31 16:39:54 -73.993887 1.527179 BFGS: 32 16:39:55 -74.010556 1.677779 BFGS: 33 16:39:55 -74.034988 1.735056 BFGS: 34 16:39:55 -74.068577 1.695458 BFGS: 35 16:39:56 -74.115502 1.448839 BFGS: 36 16:39:56 -74.163873 1.053684 BFGS: 37 16:39:56 -74.208581 0.274595 BFGS: 38 16:39:57 -74.212408 0.052333 BFGS: 39 16:39:57 -74.212553 0.022090 BFGS: 40 16:39:57 -74.212566 0.002752 BFGS: 41 16:39:58 -74.212566 0.000537 BFGS: 42 16:39:58 -74.212566 0.000125 BFGS: 43 16:39:58 -74.212566 0.000004 BFGS: 44 16:39:59 -74.212566 0.000000 BFGS: 45 16:39:59 -74.212566 0.000000 Minimization converged after 45 steps. Maximum force component: 5.632881340864428e-10 eV/Angstrom Maximum stress component: 1.3587137455310856e-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 0.00000000e+00] [8.05604376e-01 3.31013446e-01 1.30009704e-35] [3.05604376e-01 1.68986554e-01 5.00000000e-01] [6.94395624e-01 8.31013446e-01 5.00000000e-01]] cellpar = Cell([[4.20067403446289, 4.204471547420694e-35, 0.0], [7.490253718692301e-35, 5.52528274420724, 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] [ 5.39694650e-10 -5.63288134e-10 0.00000000e+00] [-5.39694650e-10 5.63288134e-10 0.00000000e+00] [-5.39694650e-10 -5.63288134e-10 0.00000000e+00] [ 5.39694650e-10 5.63288134e-10 0.00000000e+00]] stress = [-5.99672619e-11 -1.35871375e-10 -6.83202460e-11 0.00000000e+00 0.00000000e+00 1.35952418e-31] 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