element(s): ['Fe', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.353', '0.21223421', '0.4357044'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ti', 'Ti'] representative atom coordinates = [[0.33723421 0.33723421 0.33723421] [0.125 0.125 0.125 ] [0.6892956 0. 0. ]] spacegroup = 227 cell = [[11.353, 0, 0], [0, 11.353, 0], [0, 0, 11.353]] ========================================= Step Time Energy fmax BFGS: 0 17:21:25 -459.319743 0.3189 BFGS: 1 17:21:25 -459.377777 0.3169 BFGS: 2 17:21:26 -459.472706 0.3058 BFGS: 3 17:21:26 -459.477697 0.3038 BFGS: 4 17:21:26 -459.519831 0.2857 BFGS: 5 17:21:26 -459.554869 0.2673 BFGS: 6 17:21:27 -459.584728 0.2483 BFGS: 7 17:21:27 -459.610939 0.2288 BFGS: 8 17:21:27 -459.634797 0.2087 BFGS: 9 17:21:27 -459.657238 0.1880 BFGS: 10 17:21:28 -459.678827 0.1669 BFGS: 11 17:21:28 -459.699823 0.1453 BFGS: 12 17:21:28 -459.720249 0.1241 BFGS: 13 17:21:28 -459.739937 0.1158 BFGS: 14 17:21:29 -459.758551 0.1038 BFGS: 15 17:21:29 -459.775569 0.0879 BFGS: 16 17:21:29 -459.790224 0.0674 BFGS: 17 17:21:30 -459.801308 0.0442 BFGS: 18 17:21:30 -459.805992 0.0178 BFGS: 19 17:21:31 -459.806731 0.0108 BFGS: 20 17:21:31 -459.807309 0.0016 BFGS: 21 17:21:32 -459.807319 0.0002 BFGS: 22 17:21:32 -459.807319 0.0000 BFGS: 23 17:21:33 -459.807319 0.0000 BFGS: 24 17:21:33 -459.807319 0.0000 BFGS: 25 17:21:34 -459.807319 0.0000 BFGS: 26 17:21:34 -459.807319 0.0000 Minimization converged after 26 steps. Maximum force component: 3.81309500804615e-09 eV/Angstrom Maximum stress component: 1.1647028527640606e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.36646257e-01 3.36646257e-01 3.36646257e-01] [6.63353743e-01 1.63353743e-01 8.36646257e-01] [1.63353743e-01 8.36646257e-01 6.63353743e-01] [8.36646257e-01 6.63353743e-01 1.63353743e-01] [8.66462570e-02 5.86646257e-01 4.13353743e-01] [9.13353743e-01 9.13353743e-01 9.13353743e-01] [5.86646257e-01 4.13353743e-01 8.66462570e-02] [4.13353743e-01 8.66462570e-02 5.86646257e-01] [5.86646257e-01 8.66462570e-02 4.13353743e-01] [8.66462570e-02 4.13353743e-01 5.86646257e-01] [4.13353743e-01 5.86646257e-01 8.66462570e-02] [1.63353743e-01 6.63353743e-01 8.36646257e-01] [6.63353743e-01 8.36646257e-01 1.63353743e-01] [8.36646257e-01 1.63353743e-01 6.63353743e-01] [3.36646257e-01 8.36646257e-01 8.36646257e-01] [6.63353743e-01 6.63353743e-01 3.36646257e-01] [1.63353743e-01 3.36646257e-01 1.63353743e-01] [8.66462570e-02 8.66462570e-02 9.13353743e-01] [9.13353743e-01 4.13353743e-01 4.13353743e-01] [5.86646257e-01 9.13353743e-01 5.86646257e-01] [5.86646257e-01 5.86646257e-01 9.13353743e-01] [8.66462570e-02 9.13353743e-01 8.66462570e-02] [1.63353743e-01 1.63353743e-01 3.36646257e-01] [6.63353743e-01 3.36646257e-01 6.63353743e-01] [8.36646257e-01 3.36646257e-01 8.36646257e-01] [3.36646257e-01 6.63353743e-01 6.63353743e-01] [4.13353743e-01 9.13353743e-01 4.13353743e-01] [9.13353743e-01 8.66462570e-02 8.66462570e-02] [9.13353743e-01 5.86646257e-01 5.86646257e-01] [3.36646257e-01 1.63353743e-01 1.63353743e-01] [8.36646257e-01 8.36646257e-01 3.36646257e-01] [4.13353743e-01 4.13353743e-01 9.13353743e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.87824637e-01 3.12931708e-16 3.12931708e-16] [3.12175363e-01 5.00000000e-01 5.00000000e-01] [8.12175363e-01 5.00000000e-01 3.12931708e-16] [1.87824637e-01 3.12931708e-16 5.00000000e-01] [1.56465854e-16 6.87824637e-01 3.12931708e-16] [5.00000000e-01 3.12175363e-01 5.00000000e-01] [1.56465854e-16 8.12175363e-01 5.00000000e-01] [5.00000000e-01 1.87824637e-01 3.12931708e-16] [1.95582317e-16 3.12931708e-16 6.87824637e-01] [5.00000000e-01 5.00000000e-01 3.12175363e-01] [5.00000000e-01 3.12931708e-16 8.12175363e-01] [1.95582317e-16 5.00000000e-01 1.87824637e-01] [7.50000000e-01 9.37824637e-01 7.50000000e-01] [2.50000000e-01 5.62175363e-01 2.50000000e-01] [2.50000000e-01 6.21753628e-02 7.50000000e-01] [7.50000000e-01 4.37824637e-01 2.50000000e-01] [4.37824637e-01 2.50000000e-01 7.50000000e-01] [6.21753628e-02 7.50000000e-01 2.50000000e-01] [5.62175363e-01 2.50000000e-01 2.50000000e-01] [9.37824637e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.21753628e-02] [2.50000000e-01 7.50000000e-01 4.37824637e-01] [7.50000000e-01 7.50000000e-01 9.37824637e-01] [2.50000000e-01 2.50000000e-01 5.62175363e-01] [4.37824637e-01 7.50000000e-01 2.50000000e-01] [6.21753628e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.37824637e-01 7.50000000e-01] [7.50000000e-01 6.21753628e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.37824637e-01] [2.50000000e-01 7.50000000e-01 6.21753628e-02] [1.56465854e-16 1.87824637e-01 5.00000000e-01] [5.00000000e-01 8.12175363e-01 3.12931708e-16] [8.12175363e-01 3.12931708e-16 5.00000000e-01] [1.87824637e-01 5.00000000e-01 3.12931708e-16] [5.00000000e-01 3.12931708e-16 1.87824637e-01] [1.56465854e-16 5.00000000e-01 8.12175363e-01] [6.87824637e-01 5.00000000e-01 5.00000000e-01] [3.12175363e-01 3.12931708e-16 3.12931708e-16] [1.56465854e-16 3.12175363e-01 3.12931708e-16] [5.00000000e-01 6.87824637e-01 5.00000000e-01] [5.62175363e-01 7.50000000e-01 7.50000000e-01] [9.37824637e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.62175363e-01] [2.50000000e-01 2.50000000e-01 9.37824637e-01] [2.50000000e-01 9.37824637e-01 2.50000000e-01] [7.50000000e-01 5.62175363e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.87824637e-01] [1.56465854e-16 3.12931708e-16 3.12175363e-01]] cellpar = Cell([[11.266191754136393, 2.7831366985489887e-33, 1.6282762015459023e-33], [-6.984708466797342e-33, 11.266191754136393, 7.015578481031e-19], [-9.00150544165903e-33, 7.015578481031135e-19, 11.266191754136393]]) forces = [[-9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 9.51144545e-10] [-9.51144545e-10 9.51144545e-10 9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 9.51144545e-10] [-9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 9.51144545e-10] [-9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 9.51144545e-10] [-9.51144545e-10 9.51144545e-10 9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 9.51144545e-10] [-9.51144545e-10 9.51144545e-10 -9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 9.51144545e-10] [-9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [-9.51144545e-10 9.51144545e-10 9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [-9.51144545e-10 9.51144545e-10 9.51144545e-10] [-9.51144545e-10 -9.51144545e-10 -9.51144545e-10] [ 9.51144545e-10 9.51144545e-10 9.51144545e-10] [-4.62888449e-32 -1.62010957e-31 4.62888449e-32] [ 3.47166337e-31 6.65402146e-32 1.04149901e-31] [ 1.50438746e-31 1.04149901e-31 -1.15722112e-32] [-2.31444225e-32 2.08299802e-31 -3.38487179e-31] [-1.21508218e-31 1.62010957e-31 6.94332674e-32] [-3.47166337e-32 3.70310759e-31 -1.95281065e-32] [ 3.00877492e-31 1.15722112e-31 6.22006354e-32] [ 3.90562129e-32 -4.05027393e-32 -2.31444225e-32] [-1.85155380e-31 1.62010957e-31 6.94332674e-32] [ 2.54588647e-31 1.15722112e-32 -2.57481700e-31] [ 3.32701073e-31 1.30187376e-31 4.33957921e-32] [ 1.53331799e-31 5.20749505e-32 -9.25776898e-32] [-1.15722112e-32 -1.38866535e-31 2.31444225e-32] [-1.58394641e-31 -2.45008763e-50 -3.93455182e-31] [ 3.83329497e-32 8.10054786e-32 2.43016436e-31] [ 4.62888449e-32 -1.33080429e-31 -1.44652640e-32] [ 3.81309501e-09 9.25776899e-32 1.50438746e-31] [-3.81309501e-09 -3.47166337e-32 7.01565306e-32] [-3.81309501e-09 -4.62888449e-32 6.94332674e-32] [ 3.81309501e-09 1.56224852e-31 -6.65402146e-32] [ 8.13671102e-32 3.81309501e-09 2.37387656e-28] [ 5.78610562e-32 -3.81309501e-09 -2.37532309e-28] [-1.15722112e-32 -3.81309501e-09 -2.37422373e-28] [ 9.25776898e-32 3.81309501e-09 2.37433945e-28] [-4.91818977e-32 2.37506271e-28 3.81309501e-09] [ 2.31444225e-32 -2.37387656e-28 -3.81309501e-09] [ 6.94332674e-32 -2.37376084e-28 -3.81309501e-09] [ 9.83637955e-32 2.37329795e-28 3.81309501e-09] [-1.30187376e-31 3.81309501e-09 2.37491806e-28] [-5.78610562e-32 -3.81309501e-09 -2.37329795e-28] [-2.89305281e-33 -3.81309501e-09 -2.37538095e-28] [-6.36471618e-32 3.81309501e-09 2.37410801e-28] [ 3.81309501e-09 -1.15722112e-32 -8.10054786e-32] [-3.81309501e-09 -1.04149901e-31 -1.59117904e-32] [-3.81309501e-09 -1.15722112e-32 -6.94332674e-32] [ 3.81309501e-09 1.15722112e-32 -6.94332674e-32] [-1.04149901e-31 -2.37399228e-28 -3.81309501e-09] [ 6.36471618e-32 2.37283506e-28 3.81309501e-09] [-1.51885272e-32 2.37364512e-28 3.81309501e-09] [ 4.33957921e-32 -2.37543881e-28 -3.81309501e-09] [ 3.81309501e-09 -9.25776898e-32 -1.62010957e-31] [-3.81309501e-09 -2.89305281e-32 5.20749505e-32] [-1.38866535e-31 3.81309501e-09 2.37433945e-28] [-2.45909489e-32 -3.81309501e-09 -2.37433945e-28] [-1.44652640e-32 2.37312437e-28 3.81309501e-09] [-4.62888449e-32 -2.37399228e-28 -3.81309501e-09] [ 4.05027393e-32 3.81309501e-09 2.37572812e-28] [ 1.38866535e-31 -3.81309501e-09 -2.37468662e-28] [-3.81309501e-09 2.02513697e-32 8.67915842e-32] [ 3.81309501e-09 1.85155380e-31 5.51097666e-43] [ 3.47166337e-32 2.37486020e-28 3.81309501e-09] [ 1.44652640e-32 -2.37422373e-28 -3.81309501e-09] [ 3.81309501e-09 1.73583168e-31 -1.73583168e-32] [-3.81309501e-09 1.73583168e-32 3.47166337e-32] [ 1.15722112e-31 -3.81309501e-09 -2.37376084e-28] [-1.04149901e-31 3.81309501e-09 2.37590170e-28] [-3.81309501e-09 -9.25776899e-32 1.04149901e-31] [ 3.81309501e-09 -5.35214769e-32 -1.15722112e-31] [-4.55655817e-32 -2.37352940e-28 -3.81309501e-09] [-3.04660139e-42 2.37318223e-28 3.81309501e-09] [ 2.63991069e-32 3.81309501e-09 2.37399228e-28] [ 7.81124258e-32 -3.81309501e-09 -2.37399228e-28] [-4.62888449e-32 2.37399228e-28 3.81309501e-09] [-5.78610561e-33 -2.37352940e-28 -3.81309501e-09]] stress = [-1.16470285e-10 -1.16470285e-10 -1.16470285e-10 -2.14181465e-26 -6.47403321e-35 1.00078222e-50] energy per atom = -4.789659571460073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0