(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.530 Ang. was performed using Zr_PBE19.vps, Zr7.0s3p2d2, and Zr7.0s3p3d3f1, 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 ZrfccBand.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)  




Zr9.0s3p2d2  2.338  3.19  3.16 
Zr9.0s3p3d3f1  2.307  3.31  3.26 
Other calc.  2.324^{a}  2.42 ^{a}   
Expt.  2.24 ^{b}  3.05 ^{b}   



