element(s): ['F', 'Li'] 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: ['4.079'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.079, 0, 0], [0, 4.079, 0], [0, 0, 4.079]] ========================================= Step Time Energy fmax BFGS: 0 19:25:10 -50.816559 8.957983 BFGS: 1 19:25:10 -52.167214 9.048709 BFGS: 2 19:25:10 -53.529588 9.112197 BFGS: 3 19:25:10 -54.899549 9.149196 BFGS: 4 19:25:10 -56.272806 9.155359 BFGS: 5 19:25:10 -57.648870 9.158332 BFGS: 6 19:25:10 -59.017969 9.088958 BFGS: 7 19:25:10 -60.373184 8.972095 BFGS: 8 19:25:11 -61.708018 8.813908 BFGS: 9 19:25:11 -63.013437 8.580544 BFGS: 10 19:25:11 -64.278606 8.275630 BFGS: 11 19:25:11 -65.492042 7.888978 BFGS: 12 19:25:11 -66.640640 7.409089 BFGS: 13 19:25:11 -67.709460 6.822977 BFGS: 14 19:25:11 -68.681673 6.129504 BFGS: 15 19:25:11 -69.539645 5.285730 BFGS: 16 19:25:12 -70.259591 4.285851 BFGS: 17 19:25:12 -70.818831 3.143411 BFGS: 18 19:25:12 -71.189781 1.766945 BFGS: 19 19:25:12 -71.337521 0.162498 BFGS: 20 19:25:12 -71.338654 0.013872 BFGS: 21 19:25:12 -71.338662 0.000097 BFGS: 22 19:25:12 -71.338662 0.000000 BFGS: 23 19:25:12 -71.338662 0.000000 Minimization converged after 23 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.8540562273379847e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.30950826e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.21681868e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.38092411e-50] [0.00000000e+00 5.00000000e-01 3.21681868e-34] [7.14277234e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.592238419689214, -1.64153789685745e-32, -4.771009542287506e-34], [-1.2520981886756301e-34, 3.592238419689214, 5.881445009360239e-18], [8.656101129566544e-34, 5.8814450093602334e-18, 3.592238419689214]]) 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 = [-3.85405623e-14 -3.85405623e-14 -3.85405623e-14 -3.49732342e-32 7.95992374e-35 8.32374977e-52] energy per atom = -8.917332726939215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0