(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.065 Ang. was performed using Au_PBE11.vps and Au7.0-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 Aufcc-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) | |
Au9.0-s2p2d2f1 | 2.554 | 2.214 | 2.208 |
Au9.0-s4p3d2f2 | 2.543 | 2.272 | 2.264 |
Other calc. | 2.52 ^{a} | 2.44 ^{a} | |
Expt. | 2.47 ^{b} | 2.3 ^{b} |