element(s): ['Ag'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.933', '1.6373338'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.933, 0, 0], [-1.4665, 2.5400525092998, 0], [0, 0, 4.8023]] ========================================= Step Time Energy fmax BFGS: 0 15:36:52 -5.974803 0.608248 BFGS: 1 15:36:52 -5.987680 0.491441 BFGS: 2 15:36:52 -6.008511 0.073866 BFGS: 3 15:36:52 -6.008908 0.017873 BFGS: 4 15:36:52 -6.008914 0.010015 BFGS: 5 15:36:52 -6.008917 0.005732 BFGS: 6 15:36:52 -6.008921 0.003428 BFGS: 7 15:36:52 -6.008922 0.001001 BFGS: 8 15:36:52 -6.008922 0.000184 BFGS: 9 15:36:52 -6.008922 0.000014 BFGS: 10 15:36:52 -6.008922 0.000000 BFGS: 11 15:36:52 -6.008922 0.000000 Minimization converged after 11 steps. Maximum force component: 1.6641389147195677e-33 eV/Angstrom Maximum stress component: 5.468444665194119e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.88023441968799, 1.4141749404830824e-17, 3.137839691013088e-37], [-1.440117209843995, 2.4943561763041298, 1.7889901697752307e-36], [-1.0916898937205146e-35, -6.868710706328125e-36, 4.702795348324525]]) forces = [[ 1.66413891e-33 -3.20263683e-34 -6.85443980e-71] [-9.24521619e-35 1.60131842e-34 1.14848991e-70]] stress = [ 5.46844467e-10 5.46844467e-10 3.57888667e-10 -5.25382879e-34 6.37956944e-45 1.83491980e-25] energy per atom = -3.004460859259052 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0