element(s): ['Cr', 'Fe'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5412'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 17:13:10 -83.916672 0.812360 BFGS: 1 17:13:10 -83.944813 0.804218 BFGS: 2 17:13:10 -84.062856 0.769897 BFGS: 3 17:13:11 -84.175843 0.736795 BFGS: 4 17:13:11 -84.283954 0.704890 BFGS: 5 17:13:11 -84.387369 0.674160 BFGS: 6 17:13:11 -84.486238 0.644116 BFGS: 7 17:13:11 -84.580607 0.614151 BFGS: 8 17:13:11 -84.670486 0.584246 BFGS: 9 17:13:11 -84.755883 0.554383 BFGS: 10 17:13:11 -84.836803 0.524546 BFGS: 11 17:13:11 -84.913247 0.494716 BFGS: 12 17:13:11 -84.985217 0.464881 BFGS: 13 17:13:11 -85.052710 0.435024 BFGS: 14 17:13:11 -85.115723 0.405133 BFGS: 15 17:13:11 -85.174248 0.375193 BFGS: 16 17:13:11 -85.228278 0.345193 BFGS: 17 17:13:11 -85.277802 0.315120 BFGS: 18 17:13:11 -85.322810 0.284963 BFGS: 19 17:13:11 -85.363286 0.254711 BFGS: 20 17:13:11 -85.399217 0.224353 BFGS: 21 17:13:11 -85.430587 0.193881 BFGS: 22 17:13:12 -85.457376 0.163285 BFGS: 23 17:13:12 -85.479565 0.132556 BFGS: 24 17:13:12 -85.497135 0.101686 BFGS: 25 17:13:12 -85.510064 0.070667 BFGS: 26 17:13:12 -85.518328 0.039492 BFGS: 27 17:13:12 -85.521903 0.008153 BFGS: 28 17:13:12 -85.522062 0.000028 BFGS: 29 17:13:12 -85.522062 0.000000 BFGS: 30 17:13:12 -85.522062 0.000000 Minimization converged after 30 steps. Maximum force component: 3.403052920508676e-31 eV/Angstrom Maximum stress component: 3.639463566738702e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.11735697e-32 1.00000000e+00] [1.00000000e+00 2.23224686e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.902211323666004, -1.9766981759394e-33, 8.405087823725441e-33], [6.879495035247075e-34, 6.902211323666004, 1.6197516385011646e-17], [-1.7972573499064458e-32, 1.6197516385011652e-17, 6.902211323666004]]) forces = [[-3.19036211e-32 -3.54484679e-32 -7.08969358e-32] [-2.55228969e-31 1.41793872e-31 7.79866294e-32] [-1.27614485e-31 1.70152646e-31 2.83587743e-32] [ 5.67175487e-32 1.31159331e-31 -1.84332033e-31] [-6.38072423e-32 -2.65420404e-31 -3.54484679e-33] [ 5.67175487e-32 -7.08969358e-32 -2.12690808e-32] [ 2.83587743e-32 -1.13435097e-31 2.83587743e-32] [-8.41901113e-32 1.06345404e-32 -4.96278551e-32] [ 1.13435097e-31 1.06345404e-32 4.25381615e-32] [ 1.34704178e-31 -2.83587743e-32 -2.12690808e-32] [ 1.84332033e-31 -3.40305292e-31 2.83587743e-32] [-1.41793872e-32 1.70152646e-31 3.54484679e-32] [-4.25381615e-32 -2.83587743e-32 -8.50763230e-32] [ 1.11662674e-31 -1.68380223e-31 -7.08969358e-32] [ 2.44594429e-31 -1.70152646e-31 1.20524791e-31] [ 2.83587743e-32 -1.66374836e-49 -7.08969358e-32] [ 7.08969358e-33 -2.65863509e-33 4.43105849e-34] [ 5.76037604e-33 -8.86211698e-34 3.98795264e-33] [ 5.76037604e-33 -8.86211698e-34 -2.07968546e-51] [ 8.41901113e-33 6.20348189e-33 1.94966574e-32] [-6.64658774e-34 6.64658774e-34 1.77242340e-33] [ 1.61973331e-65 1.20192462e-32 -5.76037604e-33] [ 1.34593402e-32 7.08969358e-33 7.08969358e-33] [-2.65863509e-33 1.50655989e-32 -2.43708217e-33]] stress = [-3.63946357e-15 -3.63946357e-15 -3.63946357e-15 1.59377716e-30 -1.80473776e-63 5.37993840e-65] energy per atom = -3.563419241372749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0