element(s): ['Ni'] 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: ['2.7844'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.7844, 0, 0], [0, 2.7844, 0], [0, 0, 2.7844]] ========================================= Step Time Energy fmax BFGS: 0 18:04:05 -8.512103 0.0838 BFGS: 1 18:04:05 -8.512388 0.0752 BFGS: 2 18:04:05 -8.513592 0.0018 BFGS: 3 18:04:05 -8.513592 0.0000 BFGS: 4 18:04:05 -8.513592 0.0000 BFGS: 5 18:04:05 -8.513592 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.5202541733538605e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8010440108771983, -1.9366028191327907e-33, -5.052493751729284e-34], [-2.579058478993757e-33, 2.8010440108771983, 7.69605721589979e-21], [-3.0250731005751125e-34, 7.696057215899535e-21, 2.8010440108771983]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-6.52025417e-15 -6.52025417e-15 -6.52025417e-15 -1.61486492e-31 6.54589979e-35 5.05084462e-51] energy per atom = -4.256796212311432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0