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 16:40:16 -50.816559 8.957983 BFGS: 1 16:40:16 -52.167214 9.048709 BFGS: 2 16:40:17 -53.529588 9.112197 BFGS: 3 16:40:17 -54.899549 9.149196 BFGS: 4 16:40:18 -56.272806 9.155359 BFGS: 5 16:40:18 -57.648870 9.158332 BFGS: 6 16:40:19 -59.017969 9.088958 BFGS: 7 16:40:20 -60.373184 8.972095 BFGS: 8 16:40:20 -61.708018 8.813908 BFGS: 9 16:40:21 -63.013437 8.580544 BFGS: 10 16:40:21 -64.278606 8.275630 BFGS: 11 16:40:22 -65.492042 7.888978 BFGS: 12 16:40:23 -66.640640 7.409089 BFGS: 13 16:40:23 -67.709460 6.822977 BFGS: 14 16:40:24 -68.681673 6.129504 BFGS: 15 16:40:24 -69.539645 5.285730 BFGS: 16 16:40:25 -70.259591 4.285851 BFGS: 17 16:40:26 -70.818831 3.143411 BFGS: 18 16:40:26 -71.189781 1.766945 BFGS: 19 16:40:27 -71.337521 0.162498 BFGS: 20 16:40:27 -71.338654 0.013872 BFGS: 21 16:40:28 -71.338662 0.000097 BFGS: 22 16:40:28 -71.338662 0.000000 BFGS: 23 16:40:29 -71.338662 0.000000 Minimization converged after 23 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.4802386597959854e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.14454579e-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 1.90473929e-49 0.00000000e+00] [1.90473929e-49 5.00000000e-01 4.28909158e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.5922384196892145, -8.229266374384465e-33, 9.20749439593509e-33], [-8.644804076262641e-33, 3.592238419689214, -8.977188179236758e-18], [-4.873667277034429e-32, -8.977188179236732e-18, 3.5922384196892145]]) 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 = [-3.48023866e-14 -3.48023866e-14 -3.48023866e-14 3.74114769e-31 1.59198475e-34 -2.71240136e-51] energy per atom = -8.91733272693922 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0