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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 15:11:16 -14.744493 0.685943 BFGS: 1 15:11:16 -14.763930 0.636585 BFGS: 2 15:11:16 -14.841646 0.405186 BFGS: 3 15:11:16 -14.887073 0.205432 BFGS: 4 15:11:16 -14.904625 0.032613 BFGS: 5 15:11:16 -14.905120 0.002543 BFGS: 6 15:11:16 -14.905123 0.000031 BFGS: 7 15:11:16 -14.905123 0.000000 BFGS: 8 15:11:16 -14.905123 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.523309739599732e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.87492142e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.82955786e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.14778929e-35]] cellpar = Cell([[4.210700273656361, 1.6283627690458276e-33, -7.504832059829095e-35], [8.812824664209324e-33, 4.210700273656361, 5.4415435631850116e-18], [6.336026349291205e-34, 5.44154356318501e-18, 4.210700273656361]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.52330974e-14 -5.52330974e-14 -5.52330974e-14 -1.45942581e-31 5.45152555e-63 -1.33793106e-62] energy per atom = -3.726280868269606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0