element(s): ['Al'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.039'] model name: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 09:44:03 -13.438898 0.0677 BFGS: 1 09:44:03 -13.439086 0.0616 BFGS: 2 09:44:03 -13.440000 0.0007 BFGS: 3 09:44:03 -13.440000 0.0000 BFGS: 4 09:44:03 -13.440000 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.018030615100455e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.47826984e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.75538250e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.050000067841624, 2.4303367339933944e-33, -3.397628389278933e-33], [-1.1005371279494824e-33, 4.050000067841624, 2.2358238630815094e-18], [-7.771520752389129e-33, 2.235823863081517e-18, 4.050000067841624]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-7.01803062e-11 -7.01803062e-11 -7.01803062e-11 1.90949339e-26 3.13111600e-35 -8.16947479e-51] energy per atom = -3.3599999970724195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0