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_1959MedCutoff_Ag__MO_861893969202_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 15:36:51 -5.921106 0.585049 BFGS: 1 15:36:51 -5.932678 0.472225 BFGS: 2 15:36:51 -5.951420 0.055637 BFGS: 3 15:36:51 -5.951652 0.013260 BFGS: 4 15:36:51 -5.951656 0.006703 BFGS: 5 15:36:51 -5.951657 0.004288 BFGS: 6 15:36:51 -5.951659 0.002115 BFGS: 7 15:36:51 -5.951660 0.000595 BFGS: 8 15:36:51 -5.951660 0.000092 BFGS: 9 15:36:51 -5.951660 0.000006 BFGS: 10 15:36:51 -5.951660 0.000000 BFGS: 11 15:36:51 -5.951660 0.000000 Minimization converged after 11 steps. Maximum force component: 1.7211505369357633e-32 eV/Angstrom Maximum stress component: 1.8779468818792246e-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([[2.8828143632248695, 7.414487062324699e-18, -1.9103696255401306e-37], [-1.4414071816124348, 2.496590472947397, 6.690474814910839e-37], [1.2088870444475196e-37, 2.6775156509941672e-36, 4.706711683797493]]) forces = [[-1.72115054e-32 9.29596614e-33 3.27607871e-69] [ 1.70264354e-32 -8.97541559e-33 -3.19017613e-69]] stress = [1.87794688e-10 1.87794688e-10 1.27910790e-10 5.24475927e-34 9.08418953e-34 6.71417912e-26] energy per atom = -2.9758297999888668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0