element(s): ['F', 'Rb'] 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: ['5.7304'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'Rb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.7304, 0, 0], [0, 5.7304, 0], [0, 0, 5.7304]] ========================================= Step Time Energy fmax BFGS: 0 15:37:17 -36.092461 1.926686 BFGS: 1 15:37:17 -36.231356 1.447783 BFGS: 2 15:37:17 -36.386832 0.642137 BFGS: 3 15:37:17 -36.428780 0.069324 BFGS: 4 15:37:17 -36.429309 0.003893 BFGS: 5 15:37:17 -36.429310 0.000026 BFGS: 6 15:37:17 -36.429310 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.9473943534670535e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.17602526e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.94006315e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.81813834719461, 1.9767247238056265e-32, -1.0862132504513811e-32], [1.918305570476641e-32, 5.81813834719461, 9.59529908688215e-18], [-3.0089864097704946e-33, 9.595299086882142e-18, 5.81813834719461]]) 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 = [-3.94739435e-10 -3.94739435e-10 -3.94739435e-10 4.52554222e-26 2.51603702e-59 -2.87893343e-58] energy per atom = -4.5536638118578825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0