element(s): ['Rb'] 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: ['5.6544'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[5.6544, 0, 0], [0, 5.6544, 0], [0, 0, 5.6544]] ========================================= Step Time Energy fmax BFGS: 0 16:10:35 -1.556649 0.096022 BFGS: 1 16:10:35 -1.557038 0.093024 BFGS: 2 16:10:35 -1.563334 0.008143 BFGS: 3 16:10:35 -1.563388 0.000780 BFGS: 4 16:10:35 -1.563389 0.000008 BFGS: 5 16:10:35 -1.563389 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.419024682309913e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.791385660880577, -1.1705594962331753e-32, 4.43741549087653e-33], [-1.2210323898557057e-32, 5.791385660880577, 6.784786273070024e-20], [2.2252946926237976e-33, 6.784786273081309e-20, 5.791385660880577]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.41902468e-11 -7.41902468e-11 -7.41902468e-11 7.08510439e-27 1.33983802e-35 -8.39486325e-52] energy per atom = -0.781694483543728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0