(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.939 Ang. was performed using Zn_PBE19H.vps and Zn6.0Hs4p3d2, 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 ZnfccBand.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)  




Zn10.0Hs4p3d2  1.715  2.002  1.980 
Zn10.0Hs4p4d3f1  1.711  2.060  2.033 
Other calc.  1.73 ^{a}  2.121 ^{a}   
Expt.    1.61 ^{b}   



