element(s): ['Cs'] 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: ['6.1325'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cs__MO_256406354561_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[6.1325, 0, 0], [0, 6.1325, 0], [0, 0, 6.1325]] ========================================= Step Time Energy fmax BFGS: 0 15:51:08 -1.424418 0.058072 BFGS: 1 15:51:09 -1.424561 0.056421 BFGS: 2 15:51:09 -1.427510 0.017747 BFGS: 3 15:51:09 -1.427751 0.005227 BFGS: 4 15:51:09 -1.427774 0.000114 BFGS: 5 15:51:09 -1.427774 0.000001 BFGS: 6 15:51:09 -1.427774 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.102063851759668e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[6.252585006013823, -4.155104280744586e-32, 3.4892776481669e-34], [-3.853088333987443e-32, 6.252585006013823, -9.793828686443064e-18], [4.2665650677057354e-33, -9.793828686443066e-18, 6.252585006013823]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [9.10206385e-13 9.10206385e-13 9.10206385e-13 3.53645621e-30 1.31368127e-35 5.14694502e-53] energy per atom = -0.7138871408878393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0