element(s): ['Fe', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6153'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]] ========================================= Step Time Energy fmax BFGS: 0 17:18:36 -100.386654 0.0993 BFGS: 1 17:18:36 -100.387073 0.0980 BFGS: 2 17:18:36 -100.398291 0.0516 BFGS: 3 17:18:36 -100.402549 0.0051 BFGS: 4 17:18:36 -100.402592 0.0000 BFGS: 5 17:18:36 -100.402592 0.0000 Minimization converged after 5 steps. Maximum force component: 1.572794834974181e-31 eV/Angstrom Maximum stress component: 9.540756732754103e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.36099048e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.585820710287292, 3.09682656510877e-34, -1.248968319284511e-34], [2.804569960576922e-33, 6.585820710287292, -4.5777301382214495e-20], [1.9062129731061605e-33, -4.577730138221704e-20, 6.585820710287292]]) forces = [[-4.43934026e-33 -1.31066236e-32 4.01654595e-33] [-5.07353173e-33 -1.39522122e-32 -1.05698578e-33] [-5.07353173e-33 9.09007768e-33 1.07812549e-32] [-2.32536871e-33 1.25715246e-32 8.45588621e-34] [ 1.09926521e-32 -1.01470635e-32 1.69117724e-33] [-2.32536871e-32 4.22794310e-33 -2.93879585e-53] [-4.22794310e-34 -8.72013265e-33 -1.69117724e-33] [-4.22794310e-33 -9.04423048e-34 -5.91912035e-33] [ 6.21507636e-32 -2.32536871e-32 1.01470635e-32] [ 7.35662100e-32 9.55515142e-32 -4.10110481e-32] [ 6.76470897e-32 -1.35294179e-32 -1.35294179e-32] [-1.69117724e-32 -4.73529628e-32 3.04411904e-32] [ 1.48823597e-31 -1.35294179e-32 9.47059255e-32] [ 8.45588621e-33 3.72058993e-32 8.45588621e-32] [ 4.65073742e-32 6.92325683e-32 -3.38235448e-33] [ 8.79412166e-32 6.76470897e-33 1.35294179e-32] [-5.41176717e-32 -4.39706083e-32 -4.73529628e-32] [-3.55147221e-32 5.58088490e-32 5.41176717e-32] [ 2.53676586e-32 -6.59559124e-32 -9.89338687e-32] [ 2.36764814e-32 -8.45588621e-33 -1.01470635e-32] [ 5.83456148e-32 -3.38235448e-33 3.23437648e-32] [-6.08823807e-32 2.02941269e-32 -6.08823807e-32] [ 8.06833605e-65 1.57279483e-31 4.73529628e-32] [ 3.88970766e-32 8.45588621e-33 3.55147221e-32]] stress = [ 9.54075673e-11 9.54075673e-11 9.54075673e-11 4.91253587e-27 -4.73641123e-35 -2.58009511e-51] energy per atom = -4.183441322020057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0