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 16:12:00 -85.259909 0.681321 BFGS: 1 16:12:00 -85.279660 0.671553 BFGS: 2 16:12:00 -85.376701 0.622746 BFGS: 3 16:12:00 -85.466552 0.575447 BFGS: 4 16:12:00 -85.549391 0.529241 BFGS: 5 16:12:00 -85.625378 0.484112 BFGS: 6 16:12:00 -85.694676 0.440032 BFGS: 7 16:12:00 -85.757441 0.397016 BFGS: 8 16:12:00 -85.813830 0.355018 BFGS: 9 16:12:00 -85.863999 0.314069 BFGS: 10 16:12:00 -85.908102 0.274154 BFGS: 11 16:12:00 -85.946262 0.234550 BFGS: 12 16:12:00 -85.978442 0.194425 BFGS: 13 16:12:00 -86.004564 0.153790 BFGS: 14 16:12:00 -86.024554 0.112670 BFGS: 15 16:12:00 -86.038342 0.071100 BFGS: 16 16:12:00 -86.045862 0.029107 BFGS: 17 16:12:00 -86.047365 0.000226 BFGS: 18 16:12:00 -86.047365 0.000001 BFGS: 19 16:12:00 -86.047365 0.000000 Minimization converged after 19 steps. Maximum force component: 4.234128335310057e-31 eV/Angstrom Maximum stress component: 4.4860216020438055e-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([[6.757638705142534, 1.1732594877380276e-32, 1.5047218338196053e-33], [-2.7252596910552993e-33, 6.757638705142534, -1.4136798865420787e-18], [9.077477696974784e-34, -1.4136798865420784e-18, 6.757638705142534]]) forces = [[-2.15177014e-31 -2.70706566e-31 -4.16471640e-32] [ 1.24941492e-31 8.67649249e-32 -2.22118208e-31] [ 1.66588656e-31 2.77647760e-32 -4.16471640e-32] [-1.50320232e-31 2.98471342e-31 -6.24394039e-50] [-1.75265148e-31 -1.23206193e-31 8.32943279e-32] [-4.85883579e-32 -6.68089922e-32 -8.32943279e-32] [ 1.11059104e-31 -2.90415832e-51 1.38823880e-32] [-2.45110913e-31 -1.42294477e-31 -9.71767159e-32] [ 4.23412834e-31 -3.12353730e-31 3.47059700e-33] [ 4.42501117e-32 -7.63531339e-32 -9.71767159e-32] [-3.74824476e-31 -2.91530148e-31 5.55295519e-32] [ 1.80471044e-31 6.94119399e-32 -4.85883579e-32] [-2.88059551e-31 -2.22118208e-31 -1.38823880e-32] [-1.77000447e-31 1.24941492e-31 6.94119399e-33] [ 1.07588507e-31 9.52245051e-32 1.24941492e-31] [-2.08235820e-31 -2.08235820e-31 -5.55295519e-32] [-4.51177610e-32 -6.59413429e-32 -4.85883579e-32] [-5.55295519e-32 -4.51177610e-32 3.47059700e-33] [-3.12353730e-32 -3.81765670e-32 -1.04117910e-32] [-8.67649249e-32 6.94119399e-33 1.73529850e-32] [ 6.24707459e-32 -3.12353730e-32 -8.67649249e-33] [ 7.63802480e-32 -7.28825369e-32 6.24707459e-32] [ 6.29045706e-32 7.70038709e-32 -1.56176865e-32] [ 9.71767159e-32 1.05798980e-31 6.24707459e-32]] stress = [4.48602160e-13 4.48602160e-13 4.48602160e-13 2.26527008e-29 7.72467280e-62 2.88697554e-62] energy per atom = -3.5853068821598035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0