element(s): ['Sr'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0197'] 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 = 225 cell = [[6.0197, 0, 0], [0, 6.0197, 0], [0, 0, 6.0197]] ========================================= Step Time Energy fmax BFGS: 0 15:31:42 -6.917029 0.107637 BFGS: 1 15:31:42 -6.917514 0.102404 BFGS: 2 15:31:42 -6.922400 0.005973 BFGS: 3 15:31:42 -6.922417 0.000105 BFGS: 4 15:31:42 -6.922417 0.000000 BFGS: 5 15:31:42 -6.922417 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9521856631065746e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sr', 'Sr', 'Sr', 'Sr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.63600110e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.93196639e-36]] cellpar = Cell([[6.070152881459094, -2.7075170353684542e-33, 3.6298583352259374e-33], [3.7439035169193535e-33, 6.070152881459094, -7.7363847911912e-19], [4.167528645546741e-33, -7.736384791191103e-19, 6.070152881459094]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.95218566e-13 -1.95218566e-13 -1.95218566e-13 1.27618177e-29 7.95600549e-62 2.03412619e-62] energy per atom = -1.7306041751559433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0