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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 18:19:40 -85.259909 0.6813 BFGS: 1 18:19:41 -85.279660 0.6716 BFGS: 2 18:19:41 -85.376701 0.6227 BFGS: 3 18:19:41 -85.466552 0.5754 BFGS: 4 18:19:41 -85.549391 0.5292 BFGS: 5 18:19:41 -85.625378 0.4841 BFGS: 6 18:19:41 -85.694676 0.4400 BFGS: 7 18:19:41 -85.757441 0.3970 BFGS: 8 18:19:41 -85.813830 0.3550 BFGS: 9 18:19:41 -85.863999 0.3141 BFGS: 10 18:19:41 -85.908102 0.2742 BFGS: 11 18:19:41 -85.946262 0.2345 BFGS: 12 18:19:41 -85.978442 0.1944 BFGS: 13 18:19:41 -86.004564 0.1538 BFGS: 14 18:19:41 -86.024554 0.1127 BFGS: 15 18:19:41 -86.038342 0.0711 BFGS: 16 18:19:41 -86.045862 0.0291 BFGS: 17 18:19:41 -86.047365 0.0002 BFGS: 18 18:19:41 -86.047365 0.0000 BFGS: 19 18:19:41 -86.047365 0.0000 Minimization converged after 19 steps. Maximum force component: 6.0735447432726255e-31 eV/Angstrom Maximum stress component: 4.495008664459204e-13 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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125] [0.5 0.5 0.5 ] [0.5 0. 1. ] [1. 0. 0.5 ] [1. 0.5 1. ] [0.25 0.75 0.25 ] [0.75 0.75 0.75 ] [0.75 0.25 0.25 ] [0.25 0.25 0.75 ]] cellpar = Cell([[6.757638705142536, -3.066120285652687e-33, -7.416312742339338e-34], [-8.013850639969931e-33, 6.757638705142536, 8.441734961037299e-18], [-6.238251344736462e-33, 8.4417349610373e-18, 6.757638705142536]]) forces = [[ 8.32943279e-32 4.16471640e-32 1.38823880e-32] [-1.52706268e-31 -6.94119399e-32 2.49882984e-31] [ 2.47822317e-32 1.05473612e-31 -9.02355219e-32] [ 1.11059104e-31 2.36000596e-31 5.55295519e-32] [-1.80471044e-31 8.32943279e-32 -1.94353432e-31] [-1.38823880e-31 -8.32943279e-32 -1.38823880e-31] [ 6.94119399e-32 -1.73529850e-32 6.94119399e-33] [ 2.77647760e-32 2.77647760e-32 -1.38823880e-32] [-6.94119399e-32 -3.05412536e-31 2.77647760e-31] [-9.71767159e-32 -1.11059104e-31 -8.32943279e-32] [ 1.41426828e-31 -9.28384696e-32 -6.07354474e-31] [ 8.32943279e-32 1.11059104e-31 -1.66588656e-31] [ 8.32943279e-32 -8.32943279e-32 -1.11059104e-31] [-3.33177312e-31 -5.55295519e-32 5.55295519e-32] [ 6.94119399e-32 1.11059104e-31 1.80471044e-31] [ 7.11472384e-32 -1.47500372e-32 8.67649249e-34] [-3.86103916e-32 -5.20589549e-33 -2.25588805e-32] [ 6.68089922e-32 6.24707459e-32 -2.71140390e-34] [-4.85883579e-32 -6.59413429e-32 -1.04117910e-32] [ 3.47059700e-32 2.95000745e-32 -3.36214084e-32] [-5.29266042e-32 -6.07354474e-33 6.24707459e-32] [ 3.47059700e-32 -1.82206342e-32 -4.07795147e-32] [-6.94119399e-33 -6.94119399e-33 3.47059700e-32] [ 2.86324252e-32 4.85883579e-32 -4.59854102e-32]] stress = [4.49500866e-13 4.49500866e-13 4.49500866e-13 5.89530685e-29 1.13589065e-35 2.06267191e-51] energy per atom = -3.585306882159802 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0