element(s): ['K'] 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: ['5.2674'] 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 = 229 cell = [[5.2674, 0, 0], [0, 5.2674, 0], [0, 0, 5.2674]] ========================================= Step Time Energy fmax BFGS: 0 16:12:10 -1.668290 0.056715 BFGS: 1 16:12:10 -1.668426 0.054799 BFGS: 2 16:12:10 -1.670396 0.002784 BFGS: 3 16:12:10 -1.670402 0.000147 BFGS: 4 16:12:10 -1.670402 0.000000 BFGS: 5 16:12:10 -1.670402 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.672027881249301e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.3340106333914745, -1.4601119603630984e-33, 4.379780512149621e-33], [1.2101560201663017e-34, 5.3340106333914745, 5.066123149157559e-19], [1.251811274550083e-32, 5.066123149157528e-19, 5.3340106333914745]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-8.67202788e-13 -8.67202788e-13 -8.67202788e-13 -4.09201329e-28 4.51275205e-36 1.06052388e-51] energy per atom = -0.8352009722916385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0