element(s): ['C', 'Fe'] AFLOW prototype label: AB4_mP10_11_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9852', '0.4089933', '0.87735498', '102.649', '0.73977627', '0.13501917', '0.19064933', '0.12620311', '0.47972681', '0.8350018', '0.081032821', '0.67902396', '0.66972022', '0.5039733'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.86498083 0.25 0.73977627] [0.87379689 0.25 0.19064933] [0.1649982 0.25 0.47972681] [0.32097604 0.25 0.08103282] [0.4960267 0.25 0.66972022]] spacegroup = 11 cell = [[6.1285, 0, 0], [0, 2.8569, 0], [1.5296035650829, 0, 6.8156681237928]] ========================================= Step Time Energy fmax BFGS: 0 09:22:04 -45.940175 1.9718 BFGS: 1 09:22:04 -46.208477 1.8420 BFGS: 2 09:22:04 -46.617949 1.5914 BFGS: 3 09:22:04 -46.940940 1.3444 BFGS: 4 09:22:04 -47.176409 1.0982 BFGS: 5 09:22:04 -47.331141 0.8460 BFGS: 6 09:22:04 -47.426681 0.8531 BFGS: 7 09:22:04 -47.497854 0.7911 BFGS: 8 09:22:04 -47.570273 0.7060 BFGS: 9 09:22:05 -47.647797 0.7564 BFGS: 10 09:22:05 -47.721182 0.6423 BFGS: 11 09:22:05 -47.770085 0.6046 BFGS: 12 09:22:05 -47.797246 0.5545 BFGS: 13 09:22:05 -47.821790 0.2659 BFGS: 14 09:22:05 -47.830169 0.1227 BFGS: 15 09:22:05 -47.833514 0.1027 BFGS: 16 09:22:05 -47.834641 0.1189 BFGS: 17 09:22:05 -47.835897 0.1281 BFGS: 18 09:22:05 -47.837612 0.1225 BFGS: 19 09:22:05 -47.839420 0.0969 BFGS: 20 09:22:05 -47.840862 0.0832 BFGS: 21 09:22:05 -47.842009 0.0710 BFGS: 22 09:22:05 -47.843085 0.0694 BFGS: 23 09:22:05 -47.844099 0.0793 BFGS: 24 09:22:05 -47.844920 0.1001 BFGS: 25 09:22:05 -47.845554 0.0813 BFGS: 26 09:22:05 -47.846033 0.0455 BFGS: 27 09:22:05 -47.846342 0.0404 BFGS: 28 09:22:05 -47.846511 0.0300 BFGS: 29 09:22:05 -47.846609 0.0249 BFGS: 30 09:22:05 -47.846683 0.0204 BFGS: 31 09:22:05 -47.846737 0.0177 BFGS: 32 09:22:05 -47.846775 0.0167 BFGS: 33 09:22:05 -47.846817 0.0177 BFGS: 34 09:22:05 -47.846883 0.0189 BFGS: 35 09:22:05 -47.846965 0.0167 BFGS: 36 09:22:05 -47.847031 0.0141 BFGS: 37 09:22:05 -47.847064 0.0139 BFGS: 38 09:22:05 -47.847082 0.0114 BFGS: 39 09:22:05 -47.847099 0.0085 BFGS: 40 09:22:05 -47.847115 0.0093 BFGS: 41 09:22:05 -47.847125 0.0076 BFGS: 42 09:22:05 -47.847132 0.0073 BFGS: 43 09:22:05 -47.847136 0.0053 BFGS: 44 09:22:05 -47.847139 0.0035 BFGS: 45 09:22:05 -47.847141 0.0030 BFGS: 46 09:22:05 -47.847142 0.0033 BFGS: 47 09:22:05 -47.847143 0.0036 BFGS: 48 09:22:05 -47.847145 0.0033 BFGS: 49 09:22:05 -47.847146 0.0024 BFGS: 50 09:22:05 -47.847147 0.0023 BFGS: 51 09:22:05 -47.847148 0.0026 BFGS: 52 09:22:05 -47.847149 0.0027 BFGS: 53 09:22:05 -47.847150 0.0022 BFGS: 54 09:22:05 -47.847151 0.0015 BFGS: 55 09:22:05 -47.847152 0.0013 BFGS: 56 09:22:05 -47.847152 0.0012 BFGS: 57 09:22:05 -47.847152 0.0009 BFGS: 58 09:22:05 -47.847152 0.0004 BFGS: 59 09:22:05 -47.847152 0.0002 BFGS: 60 09:22:05 -47.847152 0.0002 BFGS: 61 09:22:05 -47.847152 0.0002 BFGS: 62 09:22:05 -47.847152 0.0002 BFGS: 63 09:22:05 -47.847152 0.0001 BFGS: 64 09:22:05 -47.847152 0.0001 BFGS: 65 09:22:05 -47.847152 0.0000 BFGS: 66 09:22:06 -47.847152 0.0000 BFGS: 67 09:22:06 -47.847152 0.0000 BFGS: 68 09:22:06 -47.847152 0.0000 Minimization converged after 68 steps. Maximum force component: 2.587721222448492e-09 eV/Angstrom Maximum stress component: 1.5312049449678167e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.86576603 0.25 0.71797638] [0.13423397 0.75 0.28202362] [0.89453998 0.25 0.17973895] [0.10546002 0.75 0.82026105] [0.17066849 0.25 0.49554663] [0.82933151 0.75 0.50445337] [0.31673274 0.25 0.07491973] [0.68326726 0.75 0.92508027] [0.4947702 0.25 0.68048561] [0.5052298 0.75 0.31951439]] cellpar = Cell([[5.770878345082203, -5.986658092841042e-20, -0.07039511141737984], [-5.683100059980161e-20, 2.7091980918313228, 2.9659473697274e-18], [1.3616664978796833, 6.891105099232844e-18, 6.541031876381132]]) forces = [[ 4.56081762e-11 -2.72477114e-27 -2.58772122e-09] [-4.56081762e-11 2.72477114e-27 2.58772122e-09] [ 1.22165617e-09 9.24593210e-28 8.75185155e-10] [-1.22165617e-09 -9.24593210e-28 -8.75185155e-10] [-2.81274422e-10 7.38162855e-28 7.02680757e-10] [ 2.81274422e-10 -7.38162855e-28 -7.02680757e-10] [-1.38789268e-09 1.29061934e-27 1.22891022e-09] [ 1.38789268e-09 -1.29061934e-27 -1.22891022e-09] [-5.10160546e-10 -1.01282913e-27 -9.60649145e-10] [ 5.10160546e-10 1.01282913e-27 9.60649145e-10]] stress = [ 1.17745569e-10 1.45965019e-10 1.53120494e-10 -3.24106965e-26 -1.88312886e-11 1.76798376e-30] energy per atom = -4.784715224431608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0