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 16:40:13 -42.024764 0.537536 BFGS: 1 16:40:14 -42.035833 0.423076 BFGS: 2 16:40:14 -42.053194 0.020880 BFGS: 3 16:40:15 -42.053235 0.000756 BFGS: 4 16:40:15 -42.053235 0.000001 BFGS: 5 16:40:15 -42.053235 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.003928398082217e-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-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.04574683e-37 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.97164553e-38] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 3.48582276e-38] [0.00000000e+00 1.04574683e-37 5.00000000e-01]] cellpar = Cell([[5.3955438594600995, -7.5850946097120845e-34, -2.011511792207368e-33], [-3.049042153408287e-33, 5.3955438594600995, 2.8777518889075315e-21], [-4.43288079862316e-33, 2.877751888915901e-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 -1.32813555e-27 5.60121822e-34 5.28750706e-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