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_2006A_AlNiCo__MO_122703700223_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 11:09:57 -14.755596 0.775639 BFGS: 1 11:09:58 -14.779692 0.674152 BFGS: 2 11:09:58 -14.847068 0.229719 BFGS: 3 11:09:58 -14.856522 0.016514 BFGS: 4 11:09:58 -14.856573 0.000611 BFGS: 5 11:09:59 -14.856574 0.000003 BFGS: 6 11:09:59 -14.856574 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1361820293174929e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.65717865e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.33227160e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16613580e-35]] cellpar = Cell([[4.128871485743674, 3.920718911069937e-33, 6.4114899112004035e-34], [6.471269231690352e-33, 4.128871485743674, 4.471728114321766e-19], [-2.2164241129046966e-34, 4.471728114321776e-19, 4.128871485743674]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.13618203e-10 -2.13618203e-10 -2.13618203e-10 -6.20147967e-28 -7.53158698e-36 4.71470062e-53] energy per atom = -3.7141433776216943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0