element(s): ['Cs', 'F'] 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: ['6.1106'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'F'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[6.1106, 0, 0], [0, 6.1106, 0], [0, 0, 6.1106]] ========================================= Step Time Energy fmax BFGS: 0 14:04:14 -28.665971 1.824073 BFGS: 1 14:04:15 -28.796648 1.515104 BFGS: 2 14:04:15 -28.975323 0.850931 BFGS: 3 14:04:15 -29.046722 0.082875 BFGS: 4 14:04:16 -29.047337 0.000244 BFGS: 5 14:04:16 -29.047337 0.000094 BFGS: 6 14:04:16 -29.047337 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7407855465452337e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.55379759e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.20445017e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.20445017e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.27689879e-49 5.00000000e-01 0.00000000e+00] [1.24747385e-67 3.20445017e-35 5.00000000e-01]] cellpar = Cell([[6.010172852989475, -2.2704535276749219e-32, 4.17417131300542e-34], [-2.3397253968274648e-32, 6.010172852989475, 2.3859536760767306e-18], [3.7604394538499224e-32, 2.3859536760766817e-18, 6.010172852989475]]) 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 = [-1.74078555e-10 -1.74078555e-10 -1.74078555e-10 -5.39104854e-27 -5.68715787e-35 -2.69886589e-52] energy per atom = -3.6309171261596482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "Rock Salt" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.