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_000 ==== 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 14:26:03 -25.952525 1.6071 BFGS: 1 14:26:03 -26.056708 1.4159 BFGS: 2 14:26:03 -26.235100 0.9512 BFGS: 3 14:26:03 -26.338364 0.4125 BFGS: 4 14:26:03 -26.359583 0.0271 BFGS: 5 14:26:03 -26.359672 0.0006 BFGS: 6 14:26:04 -26.359672 0.0001 BFGS: 7 14:26:04 -26.359672 0.0000 BFGS: 8 14:26:04 -26.359672 0.0000 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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.69183775e-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 1.30224657e-50] [0.00000000e+00 5.00000000e-01 2.34591887e-34] [2.88466333e-66 4.69183775e-34 5.00000000e-01]] cellpar = Cell([[6.56776315953498, -2.9737378968991397e-33, -1.5309491278618703e-33], [-4.0380308512241415e-32, 6.56776315953498, 1.6544205014463174e-17], [-4.3200189285220624e-33, 1.654420501446318e-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 -8.68245557e-28 -5.95311477e-36 1.31660127e-52] energy per atom = -3.294959040982453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0