element(s): ['Fe'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9647'] model name: EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]] ========================================= Step Time Energy fmax BFGS: 0 15:53:19 -8.501886 1.269307 BFGS: 1 15:53:19 -8.562219 0.945822 BFGS: 2 15:53:19 -8.631887 0.039918 BFGS: 3 15:53:19 -8.632000 0.002893 BFGS: 4 15:53:19 -8.632000 0.000024 BFGS: 5 15:53:19 -8.632000 0.000000 BFGS: 6 15:53:19 -8.632000 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.317674326706231e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8664999644695714, -3.289623007773315e-32, 8.681148795112877e-34], [-1.3988605233423619e-32, 2.8664999644695714, -1.4064060735524302e-19], [-1.718933973074077e-32, -1.406406073552718e-19, 2.8664999644695714]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.31767433e-15 4.31767433e-15 4.31767433e-15 -1.12035682e-31 -6.25036438e-35 1.91441962e-51] energy per atom = -4.316000049480639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0