element(s): ['C', 'Nb'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5034'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.5034, 0, 0], [0, 4.5034, 0], [0, 0, 4.5034]] ========================================= Step Time Energy fmax BFGS: 0 14:20:51 -322.972405 38.3388 BFGS: 1 14:20:51 -327.949895 28.2286 BFGS: 2 14:20:51 -331.498143 19.2619 BFGS: 3 14:20:51 -333.782915 11.5040 BFGS: 4 14:20:51 -334.970827 4.4806 BFGS: 5 14:20:51 -335.203618 0.4391 BFGS: 6 14:20:51 -335.205998 0.0194 BFGS: 7 14:20:51 -335.206003 0.0001 BFGS: 8 14:20:51 -335.206003 0.0000 BFGS: 9 14:20:51 -335.206003 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.771306989054741e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [4.0587435e-49 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00] [5.0000000e-01 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 0.0000000e+00] [0.0000000e+00 0.0000000e+00 5.0000000e-01]] cellpar = Cell([[4.635982426882157, -1.6119760145498708e-32, -9.322905348697682e-34], [-2.326352867868483e-33, 4.635982426882157, -5.1509093069304836e-18], [-7.867698738973658e-33, -5.150909306930483e-18, 4.635982426882157]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.77130699e-16 4.77130699e-16 4.77130699e-16 1.81885240e-31 8.97919241e-64 -1.35358490e-65] energy per atom = -41.900750380255246 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0