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: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== 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 14:29:19 -30.458107 0.8595 BFGS: 1 14:29:19 -30.488705 0.8057 BFGS: 2 14:29:19 -30.586977 0.4991 BFGS: 3 14:29:19 -30.636874 0.1606 BFGS: 4 14:29:19 -30.642321 0.0252 BFGS: 5 14:29:19 -30.642484 0.0072 BFGS: 6 14:29:19 -30.642494 0.0010 BFGS: 7 14:29:19 -30.642494 0.0001 BFGS: 8 14:29:19 -30.642494 0.0000 BFGS: 9 14:29:20 -30.642494 0.0000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9310488864624435e-11 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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.45785862e-69 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.324569668084835, 2.5783039534121913e-32, 1.360472521460391e-33], [2.2618934966523517e-32, 5.324569668084835, 2.1406558592833284e-18], [4.029251571470326e-34, 2.140655859283329e-18, 5.324569668084835]]) 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 = [ 1.93104889e-11 1.93104889e-11 1.93104889e-11 6.44809418e-30 -3.17013852e-35 9.13275166e-54] energy per atom = -3.830311741224091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0