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_1959MedCutoff_Rb__MO_147245690895_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 17:10:06 -1.742841 0.005901 BFGS: 1 17:10:06 -1.742843 0.005755 BFGS: 2 17:10:06 -1.742871 0.000041 BFGS: 3 17:10:06 -1.742871 0.000000 BFGS: 4 17:10:06 -1.742871 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4566549590867275e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.644781553589244, 5.449681598528099e-34, -3.7436951090831234e-33], [7.269835727001351e-34, 5.644781553589244, 1.867246757461344e-21], [5.4431334107523566e-34, 1.8672467575608757e-21, 5.644781553589244]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.45665496e-13 1.45665496e-13 1.45665496e-13 -1.41598536e-30 1.61181405e-35 -5.26242245e-52] energy per atom = -0.8714356719248835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0