element(s): ['I', '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: ['7.4926'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['I', 'Rb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[7.4926, 0, 0], [0, 7.4926, 0], [0, 0, 7.4926]] ========================================= Step Time Energy fmax BFGS: 0 15:49:19 -19.511295 1.834266 BFGS: 1 15:49:19 -19.647403 1.625533 BFGS: 2 15:49:19 -19.858270 1.173751 BFGS: 3 15:49:19 -19.995579 0.642929 BFGS: 4 15:49:19 -20.046604 0.019973 BFGS: 5 15:49:19 -20.046657 0.003130 BFGS: 6 15:49:19 -20.046658 0.000466 BFGS: 7 15:49:19 -20.046658 0.000021 BFGS: 8 15:49:19 -20.046658 0.000000 BFGS: 9 15:49:19 -20.046658 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.226724592221907e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.25798031e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.25798031e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.33501232e-50] [0.00000000e+00 5.00000000e-01 5.25798031e-35] [0.00000000e+00 5.25798031e-35 5.00000000e-01]] cellpar = Cell([[7.325740415374379, 5.5075008139354974e-33, -5.139766366603599e-34], [5.8370953027892655e-33, 7.325740415374379, -3.936701096806248e-18], [8.706481308183059e-34, -3.936701096806249e-18, 7.325740415374379]]) 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 = [-7.22672459e-12 -7.22672459e-12 -7.22672459e-12 -2.63873836e-29 -5.98117052e-37 -1.30691671e-54] energy per atom = -2.5058322969688045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0