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_1959HighCutoff_K__MO_836927321152_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 14:16:19 -0.837258 0.0590 BFGS: 1 14:16:19 -0.837404 0.0563 BFGS: 2 14:16:19 -0.838832 0.0037 BFGS: 3 14:16:20 -0.838837 0.0003 BFGS: 4 14:16:20 -0.838837 0.0000 BFGS: 5 14:16:20 -0.838837 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.221330304414842e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K'] basis = [[0. 0. 0.]] cellpar = Cell([[4.21019524339553, -1.9519256356535497e-32, -2.568336623095768e-32], [-1.9520077979157776e-32, 4.21019524339553, -2.8164077281538117e-19], [-1.38127778441318e-32, -2.816407728154085e-19, 4.21019524339553]]) forces = [[0. 0. 0.]] stress = [-6.22133030e-12 -6.22133030e-12 -6.22133030e-12 -1.48874183e-27 4.52714882e-37 1.09540251e-52] energy per atom = -0.8388374455814961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0