element(s): ['Na'] 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: ['4.1144'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Na__MO_587469264453_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[4.1144, 0, 0], [0, 4.1144, 0], [0, 0, 4.1144]] ========================================= Step Time Energy fmax BFGS: 0 18:01:14 -2.233354 0.2277 BFGS: 1 18:01:14 -2.235528 0.2180 BFGS: 2 18:01:14 -2.257889 0.0837 BFGS: 3 18:01:14 -2.262315 0.0129 BFGS: 4 18:01:14 -2.262430 0.0006 BFGS: 5 18:01:14 -2.262430 0.0000 BFGS: 6 18:01:14 -2.262430 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0610281769455159e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.300420098540422, 1.9717796882283965e-32, -4.584320011365142e-33], [1.6204550689568898e-32, 4.300420098540422, -2.869190006013972e-17], [5.860877696384458e-33, -2.869190006013973e-17, 4.300420098540422]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.06102818e-10 -1.06102818e-10 -1.06102818e-10 4.21165864e-27 3.47134250e-35 -8.67578964e-52] energy per atom = -1.1312152362777927 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0