element(s): ['F', 'K'] 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: ['5.4191'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'K'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.4191, 0, 0], [0, 5.4191, 0], [0, 0, 5.4191]] ========================================= Step Time Energy fmax BFGS: 0 19:25:09 -42.024764 0.537536 BFGS: 1 19:25:09 -42.035833 0.423076 BFGS: 2 19:25:09 -42.053194 0.020880 BFGS: 3 19:25:09 -42.053235 0.000756 BFGS: 4 19:25:09 -42.053235 0.000001 BFGS: 5 19:25:09 -42.053235 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.0039283980822175e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.58516867e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.39432911e-37 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 3.96292167e-51] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [3.94337893e-71 1.39432911e-37 5.00000000e-01]] cellpar = Cell([[5.3955438594600995, -6.106668033100113e-33, 2.658071333791238e-34], [-1.5259434723983404e-33, 5.3955438594600995, 7.047349561473501e-21], [-1.5126150631520966e-33, 7.047349561474284e-21, 5.3955438594600995]]) 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 = [-4.00392840e-12 -4.00392840e-12 -4.00392840e-12 -9.65265095e-29 5.24838558e-34 -1.09814739e-50] energy per atom = -5.256654321498068 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0