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 17:21:59 -459.319743 0.3189 BFGS: 1 17:21:59 -459.377777 0.3169 BFGS: 2 17:21:59 -459.472706 0.3058 BFGS: 3 17:21:59 -459.477697 0.3038 BFGS: 4 17:21:59 -459.519831 0.2857 BFGS: 5 17:21:59 -459.554869 0.2673 BFGS: 6 17:21:59 -459.584728 0.2483 BFGS: 7 17:21:59 -459.610939 0.2288 BFGS: 8 17:21:59 -459.634797 0.2087 BFGS: 9 17:22:00 -459.657238 0.1880 BFGS: 10 17:22:00 -459.678827 0.1669 BFGS: 11 17:22:00 -459.699823 0.1453 BFGS: 12 17:22:00 -459.720249 0.1241 BFGS: 13 17:22:00 -459.739937 0.1158 BFGS: 14 17:22:01 -459.758551 0.1038 BFGS: 15 17:22:01 -459.775569 0.0879 BFGS: 16 17:22:02 -459.790224 0.0674 BFGS: 17 17:22:02 -459.801308 0.0442 BFGS: 18 17:22:02 -459.805992 0.0178 BFGS: 19 17:22:02 -459.806731 0.0108 BFGS: 20 17:22:02 -459.807309 0.0016 BFGS: 21 17:22:03 -459.807319 0.0002 BFGS: 22 17:22:03 -459.807319 0.0000 BFGS: 23 17:22:03 -459.807319 0.0000 BFGS: 24 17:22:04 -459.807319 0.0000 BFGS: 25 17:22:04 -459.807319 0.0000 BFGS: 26 17:22:04 -459.807319 0.0000 Minimization converged after 26 steps. Maximum force component: 3.813097530718069e-09 eV/Angstrom Maximum stress component: 1.164691640415857e-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([[11.266191754136427, 5.17970192748082e-33, 3.8577501581412804e-33], [-1.2558721542718003e-32, 11.266191754136427, -4.912486889668579e-18], [-3.8888445410966255e-33, -4.9124868896685796e-18, 11.266191754136427]]) forces = [[-9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 9.51140891e-10] [-9.51140891e-10 9.51140891e-10 9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 9.51140891e-10] [-9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 9.51140891e-10] [-9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 9.51140891e-10] [-9.51140891e-10 9.51140891e-10 9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 9.51140891e-10] [-9.51140891e-10 9.51140891e-10 -9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 9.51140891e-10] [-9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [-9.51140891e-10 9.51140891e-10 9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [-9.51140891e-10 9.51140891e-10 9.51140891e-10] [-9.51140891e-10 -9.51140891e-10 -9.51140891e-10] [ 9.51140891e-10 9.51140891e-10 9.51140891e-10] [-1.15722112e-31 3.93455182e-31 9.25776898e-32] [-2.43016436e-31 6.48043829e-31 1.85155380e-31] [ 4.39744027e-31 3.58738548e-31 -1.15722112e-32] [-3.11289353e-64 6.01754984e-31 -1.04149901e-30] [ 9.25776898e-32 6.01754984e-31 2.77733070e-31] [ 1.51885272e-31 2.77733070e-31 9.19990793e-31] [ 1.85155380e-31 1.85155380e-31 -7.86910364e-31] [-1.38866535e-31 1.15722112e-31 -4.62888449e-32] [ 1.15722112e-32 9.25776898e-32 6.48043829e-31] [ 6.94332674e-32 4.84586345e-31 -3.47166337e-32] [-4.62888449e-31 4.62888449e-31 2.77733070e-31] [ 6.36471618e-32 8.67915842e-33 -6.94332674e-32] [-1.38866535e-31 3.81882971e-31 9.25776898e-32] [ 4.16599604e-31 -2.77733070e-31 -9.25776898e-32] [ 5.00016078e-64 -4.62888449e-31 4.62888449e-32] [-1.38866535e-31 1.85155380e-31 -8.07347678e-50] [ 3.81309753e-09 1.59117904e-31 -1.04149901e-31] [-3.81309753e-09 -1.96727591e-31 2.43016436e-31] [-3.81309753e-09 -8.10054786e-32 1.73583168e-31] [ 3.81309753e-09 1.02703375e-31 -6.61785830e-32] [ 2.67607385e-31 3.81309753e-09 -1.66268986e-27] [ 9.83637955e-32 -3.81309753e-09 1.66271879e-27] [-8.93230054e-32 -3.81309753e-09 1.66266382e-27] [-6.36471618e-32 3.81309753e-09 -1.66271300e-27] [ 5.64145298e-32 -1.66244250e-27 3.81309753e-09] [-8.10054786e-32 1.66271879e-27 -3.81309753e-09] [-1.15722112e-31 1.66273904e-27 -3.81309753e-09] [-4.91818977e-32 -1.66274193e-27 3.81309753e-09] [-1.85155380e-31 3.81309753e-09 -1.66228338e-27] [-2.56215989e-31 -3.81309753e-09 1.66293287e-27] [ 7.01565306e-32 -3.81309753e-09 1.66251338e-27] [ 1.15722112e-31 3.81309753e-09 -1.66272457e-27] [ 3.81309753e-09 -1.85155380e-31 -2.31444225e-31] [-3.81309753e-09 1.44652640e-33 2.31444225e-32] [-3.81309753e-09 -1.38866535e-31 -1.30567429e-42] [ 3.81309753e-09 1.75309531e-42 1.41759588e-31] [-4.62888449e-32 1.66242370e-27 -3.81309753e-09] [-3.47166337e-32 -1.66265225e-27 3.81309753e-09] [ 2.31444225e-32 -1.66255678e-27 3.81309753e-09] [-8.10054786e-32 1.66235426e-27 -3.81309753e-09] [ 3.81309753e-09 7.08797938e-32 -1.62010957e-31] [-3.81309753e-09 -2.31444225e-31 1.37420008e-31] [ 1.15722112e-31 3.81309753e-09 -1.66278533e-27] [ 2.31444225e-32 -3.81309753e-09 1.66253942e-27] [ 9.25776898e-32 -1.66256256e-27 3.81309753e-09] [ 4.19492657e-32 1.66269854e-27 -3.81309753e-09] [-1.05234796e-31 3.81309753e-09 -1.66290611e-27] [-9.25776898e-32 -3.81309753e-09 1.66261464e-27] [-3.81309753e-09 2.16978961e-32 2.02513697e-31] [ 3.81309753e-09 -2.08299802e-31 1.30567444e-42] [ 3.47166337e-32 -1.66256256e-27 3.81309753e-09] [ 5.49680033e-32 1.66267250e-27 -3.81309753e-09] [ 3.81309753e-09 6.94332674e-32 1.41759588e-31] [-3.81309753e-09 1.50438746e-31 -2.54588647e-31] [ 3.42645942e-32 -3.81309753e-09 1.66281715e-27] [ 5.78610561e-33 3.81309753e-09 -1.66258281e-27] [-3.81309753e-09 -2.31444225e-32 -1.30567434e-42] [ 3.81309753e-09 -9.25776898e-32 -9.25776898e-32] [ 1.38866535e-31 1.66268407e-27 -3.81309753e-09] [-4.33957921e-32 -1.66267828e-27 3.81309753e-09] [-6.79867410e-32 3.81309753e-09 -1.66256256e-27] [-9.25776898e-32 -3.81309753e-09 1.66257196e-27] [-9.25776899e-32 -1.66280558e-27 3.81309753e-09] [ 7.59426362e-32 1.66266382e-27 -3.81309753e-09]] stress = [-1.16469164e-10 -1.16469164e-10 -1.16469164e-10 2.60762559e-30 -1.29480664e-34 1.43339980e-52] energy per atom = -4.789659571460089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0