element(s): ['K'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2674'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['K'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[5.2674, 0, 0], [0, 5.2674, 0], [0, 0, 5.2674]] ========================================= Step Time Energy fmax BFGS: 0 14:04:14 -1.823762 0.505514 BFGS: 1 14:04:14 -1.834208 0.458418 BFGS: 2 14:04:14 -1.874854 0.062093 BFGS: 3 14:04:14 -1.875447 0.012239 BFGS: 4 14:04:14 -1.875470 0.000248 BFGS: 5 14:04:14 -1.875470 0.000001 BFGS: 6 14:04:14 -1.875470 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1078279028309353e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.099393243189623, -1.1386680577067025e-32, 7.703637237634031e-34], [-1.4105461618584257e-32, 5.099393243189623, 2.438972090135308e-19], [-4.673530471260065e-33, 2.438972090135327e-19, 5.099393243189623]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.10782790e-12 -1.10782790e-12 -1.10782790e-12 3.65529259e-29 -4.30037952e-62 -2.42226345e-61] energy per atom = -0.9377349773520939 =============================================== 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 "Body-Centered Cubic" 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.