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_CaiYe_1996_AlCu__MO_942551040047_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 11:09:31 -13.272240 0.064726 BFGS: 1 11:09:31 -13.272411 0.059024 BFGS: 2 11:09:31 -13.273269 0.000977 BFGS: 3 11:09:32 -13.273269 0.000015 BFGS: 4 11:09:32 -13.273269 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.430682579471184e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.12487774e-53 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.44512148e-55]] cellpar = Cell([[4.04976352547939, 4.311636697234451e-36, 1.6500194350412953e-52], [3.724551571120391e-36, 4.04976352547939, 3.920782363147259e-38], [-4.0999876128169984e-47, 1.633595426643612e-37, 4.04976352547939]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.43068258e-10 -2.43068258e-10 -2.43068258e-10 7.80940680e-36 6.70578162e-72 -2.60787879e-62] energy per atom = -3.3183172220465513 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0