element(s): ['Sr'] 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: ['4.7514'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sr'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[4.7514, 0, 0], [0, 4.7514, 0], [0, 0, 4.7514]] ========================================= Step Time Energy fmax BFGS: 0 18:09:08 -3.440286 0.1848 BFGS: 1 18:09:08 -3.441675 0.1661 BFGS: 2 18:09:08 -3.447794 0.0104 BFGS: 3 18:09:08 -3.447820 0.0006 BFGS: 4 18:09:08 -3.447820 0.0000 BFGS: 5 18:09:08 -3.447820 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2632859900056467e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sr', 'Sr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.817507805682367, -3.888018485408556e-33, -8.062235263557055e-34], [-5.326130626575735e-34, 4.817507805682367, -4.2604241169086995e-19], [-6.1872013899559856e-34, -4.2604241169086797e-19, 4.817507805682367]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.26328599e-11 -1.26328599e-11 -1.26328599e-11 -1.10902683e-27 -1.10645656e-35 -1.35688766e-51] energy per atom = -1.7239100698664103 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0