element(s): ['Cr', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.705'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.705, 0, 0], [0, 5.705, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 09:15:52 -69.028366 0.210201 BFGS: 1 09:15:52 -69.030227 0.203034 BFGS: 2 09:15:52 -69.051705 0.082982 BFGS: 3 09:15:53 -69.055947 0.001364 BFGS: 4 09:15:53 -69.055948 0.000011 BFGS: 5 09:15:53 -69.055948 0.000000 Minimization converged after 5 steps. Maximum force component: 3.6823935967657273e-32 eV/Angstrom Maximum stress component: 5.1769210294888256e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.21876541e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.72768958e-51 0.00000000e+00] [7.45537916e-51 5.00000000e-01 0.00000000e+00] [2.98215166e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.7360242113126345, -2.916110147357517e-34, 2.4588649922428215e-33], [-4.470965112756714e-34, 5.7360242113126345, -1.2124581773671424e-19], [1.8825967197532593e-33, -1.2124581773671484e-19, 5.7360242113126345]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.84119680e-32 -1.62025318e-32 3.35788266e-32] [ 1.47295744e-33 -1.14154201e-32 -1.47295744e-32] [-2.46260072e-32 -3.68239360e-33 -3.68239360e-32] [ 1.32566169e-32 -1.07710013e-32 2.79861913e-32] [ 1.76754893e-32 -3.68239360e-33 6.62830847e-33] [ 6.62830847e-33 1.05868816e-33 -1.47295744e-32] [ 5.89182975e-33 -9.20598399e-35 1.60184121e-32] [ 1.49136941e-32 8.83774463e-33 2.02531648e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.17692103e-11 -5.17692103e-11 -5.17692103e-11 -1.09383064e-26 1.09266066e-34 2.58295433e-50] energy per atom = -4.315996738020062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0