element(s): ['Ag'] AFLOW prototype label: A_hP4_194_ac 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: ['2.9312', '3.2802265'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9312, 0, 0], [-1.4656, 2.5384936635729, 0], [0, 0, 9.615]] ========================================= Step Time Energy fmax BFGS: 0 15:18:26 -11.841035 0.6027 BFGS: 1 15:18:26 -11.853251 0.5463 BFGS: 2 15:18:26 -11.897707 0.1884 BFGS: 3 15:18:26 -11.902393 0.0140 BFGS: 4 15:18:26 -11.902403 0.0149 BFGS: 5 15:18:26 -11.902411 0.0149 BFGS: 6 15:18:26 -11.902431 0.0091 BFGS: 7 15:18:26 -11.902437 0.0031 BFGS: 8 15:18:26 -11.902438 0.0005 BFGS: 9 15:18:26 -11.902438 0.0000 BFGS: 10 15:18:26 -11.902438 0.0000 BFGS: 11 15:18:26 -11.902438 0.0000 BFGS: 12 15:18:26 -11.902438 0.0000 Minimization converged after 12 steps. Maximum force component: 1.4502307849037435e-32 eV/Angstrom Maximum stress component: 5.0891677034561135e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.15913123e-52 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.88229304186502, -7.096667491586231e-18, 2.225395277979074e-38], [-1.44114652093251, 2.4961389954062314, 6.283381745207265e-37], [1.9199128062339282e-36, -7.502352701044689e-36, 9.412535935757756]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.95809405e-69 -1.15592046e-68 1.45023078e-32] [-1.03620430e-32 2.56394071e-33 5.76830210e-70]] stress = [-5.08916770e-11 -5.08916770e-11 -2.61039865e-11 1.74873416e-33 6.05779281e-34 1.24914246e-26] energy per atom = -2.9756094887186135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0