element(s): ['F', '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: ['5.7304'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'Rb'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.7304, 0, 0], [0, 5.7304, 0], [0, 0, 5.7304]] ========================================= Step Time Energy fmax BFGS: 0 14:29:19 -29.092608 1.4541 BFGS: 1 14:29:19 -29.177641 1.2731 BFGS: 2 14:29:19 -29.333212 0.7903 BFGS: 3 14:29:19 -29.411135 0.2358 BFGS: 4 14:29:19 -29.418048 0.0130 BFGS: 5 14:29:19 -29.418069 0.0001 BFGS: 6 14:29:19 -29.418069 0.0000 BFGS: 7 14:29:19 -29.418069 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.968996562678208e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.43088391e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.73693197e-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] [2.43088391e-49 5.00000000e-01 0.00000000e+00] [4.86176782e-49 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.629456535307288, -2.412059464475422e-32, -1.0934857018058378e-32], [-1.6015395691461643e-32, 5.629456535307288, -1.8086140534473392e-17], [-3.0482650559485397e-32, -1.8086140534473382e-17, 5.629456535307288]]) 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 = [-4.96899656e-11 -4.96899656e-11 -4.96899656e-11 -7.54980127e-27 -1.13442116e-34 -2.39912416e-50] energy per atom = -3.6772585908416127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0