element(s): ['K'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2844'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[4.2844, 0, 0], [0, 4.2844, 0], [0, 0, 4.2844]] ========================================= Step Time Energy fmax BFGS: 0 12:57:00 -0.738897 0.046400 BFGS: 1 12:57:00 -0.738987 0.043605 BFGS: 2 12:57:00 -0.739686 0.002086 BFGS: 3 12:57:00 -0.739687 0.000100 BFGS: 4 12:57:00 -0.739687 0.000000 BFGS: 5 12:57:00 -0.739687 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.667570389822857e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K'] basis = [[0. 0. 0.]] cellpar = Cell([[4.33387755428763, 1.1618710288447858e-32, -1.8945688305837682e-34], [5.691643398746246e-33, 4.33387755428763, -1.545183837136931e-20], [7.760619931236178e-33, -1.5451838371375236e-20, 4.33387755428763]]) forces = [[0. 0. 0.]] stress = [-3.66757039e-13 -3.66757039e-13 -3.66757039e-13 -8.10130300e-30 -4.27243998e-37 -2.57994883e-53] energy per atom = -0.7396872455697823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0