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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 14:49:21 -99.832012 0.8083 BFGS: 1 14:49:21 -99.859534 0.7806 BFGS: 2 14:49:21 -99.967693 0.6618 BFGS: 3 14:49:21 -100.058152 0.5446 BFGS: 4 14:49:21 -100.131168 0.4292 BFGS: 5 14:49:21 -100.187001 0.3155 BFGS: 6 14:49:21 -100.225917 0.2037 BFGS: 7 14:49:21 -100.248190 0.0936 BFGS: 8 14:49:21 -100.254250 0.0015 BFGS: 9 14:49:21 -100.254252 0.0000 BFGS: 10 14:49:21 -100.254252 0.0000 Minimization converged after 10 steps. Maximum force component: 3.2727407225721985e-31 eV/Angstrom Maximum stress component: 2.2874689116317697e-10 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 2.76049959e-33 1.00000000e+00] [1.00000000e+00 0.00000000e+00 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([[6.637906786176027, -8.690877725733449e-33, 1.1920719298283692e-33], [4.381862554191905e-33, 6.637906786176027, -3.833405933923428e-18], [-5.678581338957554e-33, -3.833405933923433e-18, 6.637906786176027]]) forces = [[-1.09091357e-31 -1.57501254e-50 2.72728394e-32] [-1.90909875e-31 -1.90909875e-31 6.81820984e-33] [ 2.04546295e-31 -2.72728394e-32 -1.50000616e-31] [-1.09091357e-31 1.36364197e-31 -5.45456787e-32] [ 8.18185181e-32 -1.84091666e-31 -3.40910492e-33] [ 2.72728394e-31 -5.45456787e-32 5.45456787e-32] [-1.50000616e-31 1.22727777e-31 -1.22727777e-31] [-1.09091357e-31 -1.56818826e-31 -1.02273148e-32] [-8.18185181e-32 -2.86364813e-31 -2.72728394e-32] [ 1.22727777e-31 8.18185181e-32 6.81820984e-32] [-1.09091357e-31 5.45456787e-32 -3.27274072e-31] [ 2.18182715e-31 -1.09091357e-31 -9.54549377e-32] [-9.54549377e-32 -8.18185181e-32 1.36364197e-32] [-1.90909875e-31 1.36364197e-31 4.77274689e-32] [-8.18185181e-32 1.09091357e-31 -3.00001233e-31] [-5.45456787e-32 -1.36364197e-32 2.72728394e-32] [ 2.04546295e-32 1.36364197e-32 3.51563945e-33] [-2.72728394e-32 -2.38637344e-32 -3.75001541e-32] [ 6.47729935e-32 -3.40910492e-33 -1.57671103e-32] [ 6.81820984e-33 6.81820984e-33 6.81820984e-33] [-2.72728394e-32 -4.43183640e-32 -2.72728394e-32] [-6.13638885e-32 1.70455246e-32 -4.00569828e-32] [ 6.81820984e-33 3.40910492e-32 6.81820984e-33] [-4.09092590e-32 -1.09091357e-31 1.36364197e-32]] stress = [-2.28746891e-10 -2.28746891e-10 -2.28746891e-10 6.24065918e-27 3.49677891e-34 -6.62929278e-51] energy per atom = -4.177260497041009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0