element(s): ['F', 'Na'] 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: ['4.6857'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.6857, 0, 0], [0, 4.6857, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 19:25:09 -51.622624 4.906585 BFGS: 1 19:25:09 -52.326811 4.470201 BFGS: 2 19:25:09 -52.961560 3.981680 BFGS: 3 19:25:09 -53.514787 3.379045 BFGS: 4 19:25:09 -53.970296 2.676817 BFGS: 5 19:25:09 -54.312240 1.862687 BFGS: 6 19:25:09 -54.522820 0.922878 BFGS: 7 19:25:09 -54.582450 0.137213 BFGS: 8 19:25:09 -54.583676 0.008221 BFGS: 9 19:25:09 -54.583680 0.000067 BFGS: 10 19:25:09 -54.583680 0.000000 BFGS: 11 19:25:09 -54.583680 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5232034636998206e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.15329047e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.43552698e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.56664225e-66 1.22054437e-48] [0.00000000e+00 5.00000000e-01 5.15329047e-34] [0.00000000e+00 3.43552698e-34 5.00000000e-01]] cellpar = Cell([[4.4847383369557825, 7.191199129085231e-33, -5.185058919264421e-32], [2.725878329636583e-32, 4.4847383369557825, -1.3105182927309266e-17], [-1.117996026682537e-33, -1.3105182927309285e-17, 4.4847383369557825]]) 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 = [1.52320346e-14 1.52320346e-14 1.52320346e-14 2.11691579e-30 3.83024239e-34 1.19438895e-49] energy per atom = -6.8229600224513245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0