element(s): ['Sr'] 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: ['3.8303'] 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 = 221 cell = [[3.8303, 0, 0], [0, 3.8303, 0], [0, 0, 3.8303]] ========================================= Step Time Energy fmax BFGS: 0 12:57:13 -1.392782 0.451609 BFGS: 1 12:57:13 -1.400670 0.364359 BFGS: 2 12:57:13 -1.416989 0.052920 BFGS: 3 12:57:13 -1.417408 0.008336 BFGS: 4 12:57:13 -1.417419 0.000092 BFGS: 5 12:57:13 -1.417419 0.000000 BFGS: 6 12:57:13 -1.417419 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.153362600744824e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sr'] basis = [[0. 0. 0.]] cellpar = Cell([[3.9790580039053007, -9.15223867453709e-33, -6.023834011429753e-33], [1.0384240196002302e-32, 3.9790580039053007, -7.552171399270056e-19], [-2.710190735986527e-33, -7.552171399270006e-19, 3.9790580039053007]]) forces = [[0. 0. 0.]] stress = [-3.15336260e-13 -3.15336260e-13 -3.15336260e-13 1.10303694e-28 4.05469966e-36 -1.21799856e-51] energy per atom = -1.4174192072188367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0