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_1959HighCutoff_Rb__MO_908110223949_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 -1.779679 0.023132 BFGS: 1 16:10:35 -1.779701 0.022595 BFGS: 2 16:10:35 -1.780181 0.000596 BFGS: 3 16:10:35 -1.780181 0.000049 BFGS: 4 16:10:35 -1.780181 0.000000 BFGS: 5 16:10:35 -1.780181 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1329875687510962e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.613145108848307, 1.5002978573129835e-32, -2.2638303968064115e-33], [1.6283289169417517e-32, 5.613145108848307, -4.804586159336028e-19], [-5.240594206135855e-33, -4.804586159335065e-19, 5.613145108848307]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.13298757e-14 2.13298757e-14 2.13298757e-14 2.53639467e-31 -3.26006812e-35 -5.24309779e-52] energy per atom = -0.8900904322446248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0