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_BrommerGaehler_2006B_AlNiCo__MO_128037485276_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 11:10:01 -12.261304 0.136221 BFGS: 1 11:10:02 -12.262075 0.127972 BFGS: 2 11:10:02 -12.268130 0.008330 BFGS: 3 11:10:02 -12.268158 0.000529 BFGS: 4 11:10:03 -12.268158 0.000004 BFGS: 5 11:10:03 -12.268158 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.002619961598645e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.35922982e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.90961960e-36]] cellpar = Cell([[4.0737180952343035, -6.300905576750402e-33, 3.933609595119845e-33], [-1.7591237197472194e-33, 4.0737180952343035, 4.1565395375944466e-19], [-2.9577149289110906e-33, 4.156539537594541e-19, 4.0737180952343035]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.00261996e-11 8.00261996e-11 8.00261996e-11 2.33994725e-27 -1.93422633e-36 -5.35466757e-53] energy per atom = -3.210135036864716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0