element(s): ['K'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6342'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_K__MO_836927321152_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[6.6342, 0, 0], [0, 6.6342, 0], [0, 0, 6.6342]] ========================================= Step Time Energy fmax BFGS: 0 15:22:08 -3.765794 0.047027 BFGS: 1 15:22:08 -3.765888 0.046401 BFGS: 2 15:22:08 -3.769233 0.002467 BFGS: 3 15:22:08 -3.769242 0.000127 BFGS: 4 15:22:08 -3.769242 0.000000 BFGS: 5 15:22:08 -3.769242 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.639370405137983e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.58689795e-39 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.554378559583748, -1.0128835595067477e-32, -1.4973069479028318e-32], [-1.4820371411663044e-32, 6.554378559583748, -2.7840703467958023e-22], [2.3590335181493323e-33, -2.7840703470192224e-22, 6.554378559583748]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.63937041e-13 -5.63937041e-13 -5.63937041e-13 -1.48315255e-29 -5.97745314e-36 -5.86833870e-52] energy per atom = -0.9423104990496467 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0