element(s): ['Cl', 'Rb'] 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: ['6.7009'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Rb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[6.7009, 0, 0], [0, 6.7009, 0], [0, 0, 6.7009]] ========================================= Step Time Energy fmax BFGS: 0 13:02:52 -25.952525 1.607125 BFGS: 1 13:02:53 -26.056708 1.415882 BFGS: 2 13:02:53 -26.235100 0.951171 BFGS: 3 13:02:53 -26.338364 0.412512 BFGS: 4 13:02:53 -26.359583 0.027096 BFGS: 5 13:02:53 -26.359672 0.000611 BFGS: 6 13:02:53 -26.359672 0.000069 BFGS: 7 13:02:53 -26.359672 0.000001 BFGS: 8 13:02:53 -26.359672 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.463397744945535e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.16718904e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.34591887e-34 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 0.00000000e+00] [4.16718904e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 4.69183775e-34 5.00000000e-01]] cellpar = Cell([[6.56776315953498, -5.472668240088548e-33, -3.252874480865781e-34], [-3.7092429854380715e-32, 6.56776315953498, 1.6423360993503953e-17], [-7.82201650909805e-34, 1.6423360993503956e-17, 6.56776315953498]]) 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 = [ 3.46339774e-11 3.46339774e-11 3.46339774e-11 -9.09087986e-29 5.95311477e-36 2.68865171e-53] energy per atom = -3.294959040982453 =============================================== 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.