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 12:06:42 -45.940175 1.971818 BFGS: 1 12:06:42 -46.208477 1.841959 BFGS: 2 12:06:42 -46.617949 1.591409 BFGS: 3 12:06:42 -46.940940 1.344403 BFGS: 4 12:06:42 -47.176409 1.098180 BFGS: 5 12:06:42 -47.331141 0.846026 BFGS: 6 12:06:42 -47.426681 0.853142 BFGS: 7 12:06:42 -47.497854 0.791092 BFGS: 8 12:06:42 -47.570273 0.705951 BFGS: 9 12:06:42 -47.647797 0.756442 BFGS: 10 12:06:42 -47.721182 0.642341 BFGS: 11 12:06:42 -47.770085 0.604594 BFGS: 12 12:06:42 -47.797246 0.554500 BFGS: 13 12:06:42 -47.821790 0.265911 BFGS: 14 12:06:42 -47.830169 0.122663 BFGS: 15 12:06:42 -47.833514 0.102743 BFGS: 16 12:06:42 -47.834641 0.118949 BFGS: 17 12:06:42 -47.835897 0.128140 BFGS: 18 12:06:42 -47.837612 0.122528 BFGS: 19 12:06:42 -47.839420 0.096906 BFGS: 20 12:06:42 -47.840862 0.083186 BFGS: 21 12:06:42 -47.842009 0.071004 BFGS: 22 12:06:42 -47.843085 0.069444 BFGS: 23 12:06:42 -47.844099 0.079288 BFGS: 24 12:06:42 -47.844920 0.100096 BFGS: 25 12:06:42 -47.845554 0.081297 BFGS: 26 12:06:42 -47.846033 0.045483 BFGS: 27 12:06:42 -47.846342 0.040382 BFGS: 28 12:06:42 -47.846511 0.030021 BFGS: 29 12:06:42 -47.846609 0.024931 BFGS: 30 12:06:42 -47.846683 0.020369 BFGS: 31 12:06:42 -47.846737 0.017731 BFGS: 32 12:06:42 -47.846775 0.016701 BFGS: 33 12:06:42 -47.846817 0.017690 BFGS: 34 12:06:42 -47.846883 0.018887 BFGS: 35 12:06:42 -47.846965 0.016716 BFGS: 36 12:06:42 -47.847031 0.014062 BFGS: 37 12:06:42 -47.847064 0.013869 BFGS: 38 12:06:42 -47.847082 0.011412 BFGS: 39 12:06:42 -47.847099 0.008504 BFGS: 40 12:06:42 -47.847115 0.009312 BFGS: 41 12:06:42 -47.847125 0.007631 BFGS: 42 12:06:43 -47.847132 0.007304 BFGS: 43 12:06:43 -47.847136 0.005327 BFGS: 44 12:06:43 -47.847139 0.003478 BFGS: 45 12:06:43 -47.847141 0.003010 BFGS: 46 12:06:43 -47.847142 0.003348 BFGS: 47 12:06:43 -47.847143 0.003582 BFGS: 48 12:06:43 -47.847145 0.003274 BFGS: 49 12:06:43 -47.847146 0.002415 BFGS: 50 12:06:43 -47.847147 0.002329 BFGS: 51 12:06:43 -47.847148 0.002608 BFGS: 52 12:06:43 -47.847149 0.002714 BFGS: 53 12:06:43 -47.847150 0.002172 BFGS: 54 12:06:43 -47.847151 0.001474 BFGS: 55 12:06:43 -47.847152 0.001333 BFGS: 56 12:06:43 -47.847152 0.001210 BFGS: 57 12:06:43 -47.847152 0.000890 BFGS: 58 12:06:43 -47.847152 0.000403 BFGS: 59 12:06:43 -47.847152 0.000239 BFGS: 60 12:06:43 -47.847152 0.000218 BFGS: 61 12:06:43 -47.847152 0.000202 BFGS: 62 12:06:43 -47.847152 0.000151 BFGS: 63 12:06:43 -47.847152 0.000108 BFGS: 64 12:06:43 -47.847152 0.000053 BFGS: 65 12:06:43 -47.847152 0.000011 BFGS: 66 12:06:43 -47.847152 0.000001 BFGS: 67 12:06:43 -47.847152 0.000000 BFGS: 68 12:06:43 -47.847152 0.000000 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