element(s): ['Fe', 'Ti'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0668', '1.599629', '0.060950014', '0.8319995'] model name: MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.8319995 0.663999 0.25 ] [0.33333333 0.66666667 0.06095001]] spacegroup = 194 cell = [[5.0668, 0, 0], [-2.5334, 4.387977515895, 0], [0, 0, 8.105]] ========================================= Step Time Energy fmax BFGS: 0 15:05:53 -47.793658 2.0496 BFGS: 1 15:05:53 -47.981725 1.9968 BFGS: 2 15:05:53 -48.279575 1.8977 BFGS: 3 15:05:53 -48.552472 1.7888 BFGS: 4 15:05:53 -48.802831 1.6714 BFGS: 5 15:05:53 -49.032440 1.5465 BFGS: 6 15:05:53 -49.242509 1.4146 BFGS: 7 15:05:53 -49.433678 1.2762 BFGS: 8 15:05:53 -49.606030 1.1312 BFGS: 9 15:05:53 -49.759118 0.9797 BFGS: 10 15:05:53 -49.892006 0.8212 BFGS: 11 15:05:53 -50.003317 0.6554 BFGS: 12 15:05:53 -50.091280 0.4819 BFGS: 13 15:05:53 -50.153752 0.3001 BFGS: 14 15:05:53 -50.188167 0.1737 BFGS: 15 15:05:53 -50.194279 0.0716 BFGS: 16 15:05:53 -50.194712 0.0537 BFGS: 17 15:05:53 -50.195189 0.0426 BFGS: 18 15:05:53 -50.195241 0.0409 BFGS: 19 15:05:53 -50.195650 0.0250 BFGS: 20 15:05:53 -50.195798 0.0297 BFGS: 21 15:05:53 -50.195930 0.0307 BFGS: 22 15:05:53 -50.196030 0.0235 BFGS: 23 15:05:53 -50.196119 0.0122 BFGS: 24 15:05:53 -50.196148 0.0051 BFGS: 25 15:05:53 -50.196152 0.0008 BFGS: 26 15:05:53 -50.196152 0.0001 BFGS: 27 15:05:53 -50.196152 0.0000 BFGS: 28 15:05:53 -50.196152 0.0000 BFGS: 29 15:05:53 -50.196152 0.0000 BFGS: 30 15:05:53 -50.196152 0.0000 Minimization converged after 30 steps. Maximum force component: 3.0439604456943537e-09 eV/Angstrom Maximum stress component: 8.280327590151384e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.82866826 0.65733652 0.25 ] [0.34266348 0.17133174 0.25 ] [0.82866826 0.17133174 0.25 ] [0.17133174 0.34266348 0.75 ] [0.65733652 0.82866826 0.75 ] [0.17133174 0.82866826 0.75 ] [0.33333333 0.66666667 0.06236223] [0.66666667 0.33333333 0.56236223] [0.66666667 0.33333333 0.93763777] [0.33333333 0.66666667 0.43763777]] cellpar = Cell([[4.763056365295938, 2.8633252134224016e-17, 6.013319814338748e-37], [-2.381528182647969, 4.124927812003455, -2.9990811811820094e-37], [7.226175699103241e-37, -3.3400176697110804e-37, 7.686580289569565]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.70705543e-25 3.04396045e-09 4.73722085e-32] [-2.63614707e-09 -1.52198022e-09 7.89536808e-32] [ 2.63614707e-09 -1.52198022e-09 -3.15814723e-32] [-6.39103897e-26 -3.04396045e-09 -5.59266566e-49] [ 2.63614707e-09 1.52198022e-09 3.33091051e-46] [-2.63614707e-09 1.52198022e-09 -3.32531785e-46] [ 1.66342740e-31 -2.20322530e-31 2.56360548e-09] [-5.87092024e-32 -3.38957738e-32 2.56360548e-09] [-1.27203272e-31 2.20322530e-31 -2.56360548e-09] [ 9.78486707e-32 -3.38957738e-32 -2.56360548e-09]] stress = [-5.83420702e-11 -5.83420702e-11 -8.28032759e-11 1.03666795e-33 1.06192738e-46 2.17800821e-26] energy per atom = -4.183012642215425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0