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_1959LowCutoff_Ag__MO_137719994600_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 14:46:01 -5.622238 0.3452 BFGS: 1 14:46:01 -5.627245 0.3629 BFGS: 2 14:46:01 -5.620774 0.4732 BFGS: 3 14:46:01 -5.637932 0.0425 BFGS: 4 14:46:01 -5.638005 0.0139 BFGS: 5 14:46:01 -5.638009 0.0093 BFGS: 6 14:46:01 -5.638014 0.0060 BFGS: 7 14:46:01 -5.638016 0.0030 BFGS: 8 14:46:01 -5.638017 0.0008 BFGS: 9 14:46:01 -5.638017 0.0001 BFGS: 10 14:46:01 -5.638017 0.0000 BFGS: 11 14:46:01 -5.638017 0.0000 BFGS: 12 14:46:01 -5.638017 0.0000 Minimization converged after 12 steps. Maximum force component: 1.7857696698012265e-32 eV/Angstrom Maximum stress component: 2.444991922137987e-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([[2.8975769520549015, 1.2209237742466461e-17, -8.811642300799057e-38], [-1.4487884760274508, 2.5093752498998287, -2.8006443251474657e-37], [-1.1587369770921085e-35, -6.989818389087452e-36, 4.7323129826211225]]) forces = [[ 1.78576967e-32 -1.03101460e-32 7.88647294e-70] [-1.78576967e-32 1.03101460e-32 -7.88647294e-70]] stress = [ 2.16958468e-10 2.16958468e-10 2.44499192e-10 1.04646508e-44 4.04178409e-45 -7.93720935e-26] energy per atom = -2.8190084967528297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0