(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.09 Ang. was performed using Ag_PBE19.vps and Ag7.0s2p2d2f1, 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 AgfccBand.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)  




Ag9.0s2p2d2f1  2.605  1.719  1.715 
Ag9.0s3p3d2f2  2.597  1.735  1.728 
Other calc.  2.58 ^{a}  1.82 ^{a}   
Expt.  2.53 ^{b}  1.65 ^{b}   



