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_1959MedCutoff_Sr__MO_964297938209_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 14:16:20 -1.372477 0.4754 BFGS: 1 14:16:20 -1.381199 0.3818 BFGS: 2 14:16:20 -1.398961 0.0586 BFGS: 3 14:16:20 -1.399464 0.0086 BFGS: 4 14:16:20 -1.399475 0.0003 BFGS: 5 14:16:20 -1.399475 0.0000 BFGS: 6 14:16:20 -1.399475 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.392704308138076e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sr'] basis = [[0. 0. 0.]] cellpar = Cell([[3.985088445722129, -2.420306459378934e-32, 2.2588652900059772e-33], [1.6524079549859587e-32, 3.985088445722129, -9.774133693362065e-19], [2.33942420971955e-32, -9.774133693362113e-19, 3.985088445722129]]) forces = [[0. 0. 0.]] stress = [-2.39270431e-12 -2.39270431e-12 -2.39270431e-12 2.73625730e-29 -3.35196996e-60 1.53652488e-60] energy per atom = -1.3994749781366784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0