(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.09 Ang. was performed using Ag_PBE13.vps and Ag7.0-s2p2d2f1, and the origin of the energy is taken to be the Fermi level. The input file used for the OpenMX calculations can be found at Agfcc-Band.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 9.1 of Wien2k except for the use of R_{MT} x K_{MAX} of 12.
Equilibrium bond length (Ang.) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
Ag9.0-s2p2d2f1 | 2.605 | 1.719 | 1.715 |
Ag9.0-s3p3d2f2 | 2.597 | 1.735 | 1.728 |
Other calc. | 2.58 ^{a} | 1.82 ^{a} | |
Expt. | 2.53 ^{b} | 1.65 ^{b} |