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_1959HighCutoff_Ag__MO_111986436268_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 -11.949280 0.6254 BFGS: 1 15:18:26 -11.962826 0.5671 BFGS: 2 15:18:26 -12.011520 0.2102 BFGS: 3 15:18:26 -12.017320 0.0324 BFGS: 4 15:18:26 -12.017406 0.0200 BFGS: 5 15:18:26 -12.017415 0.0189 BFGS: 6 15:18:26 -12.017469 0.0009 BFGS: 7 15:18:26 -12.017469 0.0001 BFGS: 8 15:18:26 -12.017469 0.0000 BFGS: 9 15:18:26 -12.017469 0.0000 BFGS: 10 15:18:26 -12.017469 0.0000 Minimization converged after 10 steps. Maximum force component: 5.796714091075564e-32 eV/Angstrom Maximum stress component: 1.0419054414572095e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[2.88020554854709, 1.7876241296924928e-17, 3.08870034153139e-36], [-1.440102774273545, 2.494331173162674, 6.167554341460568e-36], [2.1153422767538358e-35, 6.020650194593325e-35, 9.405706364036318]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.07090767e-32 -1.53725027e-32 -5.79671409e-32] [ 2.95843953e-33 1.53725027e-32 5.07008786e-68]] stress = [ 5.48099004e-12 5.48099004e-12 -1.04190544e-11 8.31623025e-45 2.88066768e-45 1.37354869e-27] energy per atom = -3.004367152222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0