(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.64 Ang. was performed using Cu_PBE19H.vps and Cu6.0Hs3p3d3, 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 CufccBand.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 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)  




Cu10.0Hs3p3d3  2.247  2.156  2.152 
Cu10.0Hs3p3d3f1  2.241  2.183  2.180 
Other calc.  2.23 ^{a}  2.28 ^{a}   
Expt.  2.2197 ^{b}  1.83 ^{b}   



