(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.065 Ang. was performed using Au_PBE19.vps and Au7.0s2p2d2f1, 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 AufccBand.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)  




Au9.0s2p2d2f1  2.554  2.214  2.208 
Au9.0s4p3d2f2  2.543  2.272  2.264 
Other calc.  2.52 ^{a}  2.44 ^{a}   
Expt.  2.47 ^{b}  2.3 ^{b}   



