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_1959MedCutoff_Sr__MO_964297938209_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 17:12:53 -3.397399 0.208072 BFGS: 1 17:12:53 -3.399159 0.186673 BFGS: 2 17:12:53 -3.406774 0.012881 BFGS: 3 17:12:53 -3.406814 0.000882 BFGS: 4 17:12:53 -3.406814 0.000005 BFGS: 5 17:12:53 -3.406814 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.0187948210286055e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sr', 'Sr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.824966082884925, -6.860428639068853e-33, 8.581915709770966e-35], [-1.665737246435129e-33, 4.824966082884925, -5.422427188004152e-20], [5.266112381852249e-34, -5.422427188004204e-20, 4.824966082884925]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.01879482e-11 -3.01879482e-11 -3.01879482e-11 -1.68459813e-27 1.32364627e-34 2.70482619e-51] energy per atom = -1.7034068442160124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0