element(s): ['W'] 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: ['3.2041'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.2041, 0, 0], [0, 3.2041, 0], [0, 0, 3.2041]] ========================================= Step Time Energy fmax BFGS: 0 16:17:12 -17.577249 1.439363 BFGS: 1 16:17:12 -17.638690 0.536103 BFGS: 2 16:17:12 -17.647502 0.062422 BFGS: 3 16:17:12 -17.647617 0.002178 BFGS: 4 16:17:12 -17.647617 0.000008 BFGS: 5 16:17:12 -17.647617 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.155033439822035e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1535765416872628, 1.3389223229011935e-33, 1.0701422569978488e-35], [-3.4018237039337976e-34, 3.1535765416872623, -3.2478072761753533e-19], [-2.784785632315956e-34, -3.24780727617535e-19, 3.1535765416872628]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.15503344e-11 -7.15503344e-11 -7.15503344e-11 1.19530706e-26 -1.18776439e-33 9.24805299e-50] energy per atom = -8.823808513730933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0