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 20:25:28 -36.092461 1.926686 BFGS: 1 20:25:28 -36.231356 1.447783 BFGS: 2 20:25:28 -36.386832 0.642137 BFGS: 3 20:25:28 -36.428780 0.069324 BFGS: 4 20:25:28 -36.429309 0.003893 BFGS: 5 20:25:28 -36.429310 0.000026 BFGS: 6 20:25:28 -36.429310 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.947403724437937e-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 2.64817346e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.65626394e-68 0.00000000e+00] [2.35205052e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.32408673e-34 5.00000000e-01]] cellpar = Cell([[5.818138347194609, 1.4206081281640132e-32, -4.333215361419852e-33], [1.8745410880093256e-32, 5.818138347194609, 9.554468166562054e-18], [-2.704511681478435e-33, 9.554468166562048e-18, 5.818138347194609]]) 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 = [-3.94740372e-10 -3.94740372e-10 -3.94740372e-10 -3.55873207e-26 1.14315715e-58 -3.62414036e-58] energy per atom = -4.553663811857881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0