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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 13:04:51 -459.319743 0.318915 BFGS: 1 13:04:51 -459.377777 0.316858 BFGS: 2 13:04:51 -459.472706 0.305819 BFGS: 3 13:04:52 -459.477697 0.303814 BFGS: 4 13:04:52 -459.519831 0.285741 BFGS: 5 13:04:53 -459.554869 0.267313 BFGS: 6 13:04:54 -459.584728 0.248340 BFGS: 7 13:04:54 -459.610939 0.228778 BFGS: 8 13:04:55 -459.634797 0.208651 BFGS: 9 13:04:55 -459.657238 0.188003 BFGS: 10 13:04:56 -459.678827 0.166876 BFGS: 11 13:04:56 -459.699823 0.145302 BFGS: 12 13:04:57 -459.720249 0.124131 BFGS: 13 13:04:57 -459.739937 0.115783 BFGS: 14 13:04:58 -459.758551 0.103816 BFGS: 15 13:04:58 -459.775569 0.087921 BFGS: 16 13:04:59 -459.790224 0.067385 BFGS: 17 13:04:59 -459.801308 0.044208 BFGS: 18 13:04:59 -459.805992 0.017806 BFGS: 19 13:05:00 -459.806731 0.010762 BFGS: 20 13:05:00 -459.807309 0.001631 BFGS: 21 13:05:01 -459.807319 0.000241 BFGS: 22 13:05:01 -459.807319 0.000013 BFGS: 23 13:05:01 -459.807319 0.000003 BFGS: 24 13:05:02 -459.807319 0.000001 BFGS: 25 13:05:02 -459.807319 0.000000 BFGS: 26 13:05:03 -459.807319 0.000000 Minimization converged after 26 steps. Maximum force component: 3.813092102488224e-09 eV/Angstrom Maximum stress component: 1.1647060356845313e-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([[11.266191754136422, -8.31965598123964e-32, -1.411661929170623e-33], [-1.7036432867474897e-32, 11.266191754136422, 3.862624651027004e-18], [-2.3626406040839664e-32, 3.8626246510269906e-18, 11.266191754136422]]) forces = [[-9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 9.51135641e-10] [-9.51135641e-10 9.51135641e-10 9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 9.51135641e-10] [-9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 9.51135641e-10] [-9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 9.51135641e-10] [-9.51135641e-10 9.51135641e-10 9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 9.51135641e-10] [-9.51135641e-10 9.51135641e-10 -9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 9.51135641e-10] [-9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [-9.51135641e-10 9.51135641e-10 9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [-9.51135641e-10 9.51135641e-10 9.51135641e-10] [-9.51135641e-10 -9.51135641e-10 -9.51135641e-10] [ 9.51135641e-10 9.51135641e-10 9.51135641e-10] [-9.25776898e-32 -9.25776898e-32 1.85155380e-31] [-5.09177294e-31 3.70310759e-31 -1.85155380e-31] [-3.22575388e-31 2.50249068e-31 -7.98482575e-31] [ 1.85155380e-31 1.85155380e-31 -2.77733070e-31] [ 3.12449703e-31 -1.85155380e-31 3.70310759e-31] [ 7.17477096e-31 7.52193730e-31 -1.38866535e-31] [ 9.25776898e-32 -1.58701749e-50 -4.62888449e-32] [-1.38866535e-31 2.37230330e-31 -9.25776898e-32] [ 1.38866535e-31 -1.85155380e-31 4.62888449e-31] [ 5.20749505e-32 -3.00877492e-31 -4.86032872e-31] [-3.70310759e-31 3.70310759e-31 9.25776898e-32] [-3.00877492e-31 3.00877492e-31 4.05027393e-32] [ 1.58449555e-65 -1.38866535e-31 9.25776898e-32] [ 1.38866535e-31 1.85155380e-31 -8.33199209e-31] [-1.85155380e-31 -5.55466139e-31 -3.24021914e-31] [-9.25776898e-32 -6.94332674e-32 9.25776898e-32] [ 3.81309210e-09 6.01754984e-31 1.13407670e-30] [-3.81309210e-09 4.25278763e-31 -1.38866535e-31] [-3.81309210e-09 3.29808020e-31 -4.39744027e-31] [ 3.81309210e-09 -3.24021915e-31 7.86910364e-31] [-2.31444225e-31 3.81309210e-09 1.30876664e-27] [ 6.94332674e-32 -3.81309210e-09 -1.30641965e-27] [ 7.86910364e-31 -3.81309210e-09 -1.30845636e-27] [ 6.07541090e-31 3.81309210e-09 1.30766945e-27] [ 9.25776898e-32 1.30706770e-27 3.81309210e-09] [ 5.61252245e-31 -1.30760580e-27 -3.81309210e-09] [ 8.57790158e-31 -1.30644280e-27 -3.81309210e-09] [-2.31444225e-31 1.30754216e-27 3.81309210e-09] [ 1.06464343e-30 3.81309210e-09 1.30693462e-27] [ 6.94332674e-31 -3.81309210e-09 -1.30727600e-27] [-5.20749505e-32 -3.81309210e-09 -1.30901183e-27] [ 8.33199209e-31 3.81309210e-09 1.30681311e-27] [ 3.81309210e-09 3.24021914e-31 7.86910364e-31] [-3.81309210e-09 -2.31444224e-32 1.80526495e-30] [-3.81309210e-09 -6.48043829e-31 -5.55466139e-31] [ 3.81309210e-09 -8.36092261e-31 1.33442061e-30] [-4.62888449e-31 -1.30769260e-27 -3.81309210e-09] [-4.18046131e-31 1.30797033e-27 3.81309210e-09] [-1.01835459e-30 1.30725285e-27 3.81309210e-09] [-4.28171816e-31 -1.30695197e-27 -3.81309210e-09] [ 3.81309210e-09 -1.85155380e-31 1.38866535e-30] [-3.81309210e-09 4.16599604e-31 -6.36471618e-31] [-1.01835459e-30 3.81309210e-09 1.30799347e-27] [ 1.38866535e-31 -3.81309210e-09 -1.30778517e-27] [-5.55466139e-31 1.30709084e-27 3.81309210e-09] [ 6.36471618e-31 -1.30759423e-27 -3.81309210e-09] [-4.05027393e-31 3.81309210e-09 1.30595676e-27] [ 1.67797063e-31 -3.81309210e-09 -1.30810341e-27] [-3.81309210e-09 -2.54588647e-31 -1.86312601e-30] [ 3.81309210e-09 -9.25776899e-31 -1.33080429e-30] [ 1.50438746e-31 1.30729914e-27 3.81309210e-09] [ 7.17477096e-31 -1.30765336e-27 -3.81309210e-09] [ 3.81309210e-09 6.01754984e-31 1.04149901e-30] [-3.81309210e-09 1.62010957e-31 1.35973482e-30] [ 3.24021914e-31 -3.81309210e-09 -1.30763474e-27] [ 2.84242438e-31 3.81309210e-09 1.30711399e-27] [-3.81309210e-09 2.08299802e-31 -5.67038350e-31] [ 3.81309210e-09 -9.25776899e-31 -1.89784264e-30] [ 5.55466139e-31 -1.30742644e-27 -3.81309210e-09] [-6.94332674e-31 1.30718342e-27 3.81309210e-09] [-1.09936007e-31 3.81309210e-09 1.30695197e-27] [-1.85155380e-31 -3.81309210e-09 -1.30734543e-27] [-2.77733070e-31 1.30794718e-27 3.81309210e-09] [ 4.97605083e-31 -1.30651223e-27 -3.81309210e-09]] stress = [-1.16470604e-10 -1.16470604e-10 -1.16470604e-10 4.41854820e-27 1.61850830e-35 -9.05220979e-52] energy per atom = -4.789659571460092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0