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_MendelevFangYe_2015_AlSm__MO_338600200739_000 ==== 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 15:09:23 -15.620561 0.011962 BFGS: 1 15:09:23 -15.620567 0.010888 BFGS: 2 15:09:23 -15.620595 0.000025 BFGS: 3 15:09:23 -15.620595 0.000000 BFGS: 4 15:09:23 -15.620595 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.555213960163241e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.38648957e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.040926460708366, -1.3359273314642543e-38, -2.340494339929105e-34], [-1.4546066839590188e-32, 4.040926460708366, 3.873822668666299e-19], [1.448560240156041e-32, 3.8738226686661244e-19, 4.040926460708366]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.55521396e-14 -1.55521396e-14 -1.55521396e-14 -4.23526600e-31 3.93149146e-36 -1.74325522e-52] energy per atom = -3.905148801237307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0