(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.530 Ang. was performed using Zr_PBE11.vps, Zr7.0-s3p2d2, and Zr7.0-s3p3d3f1, 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 Zrfcc-Band.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 RMT x KMAX of 12.
|Equilibrium bond length (Ang.)||Atomization energy (eV)||Atomization energy (couterpoise corrected) (eV)|
|Other calc.||2.324a||2.42 a|
|Expt.||2.24 b||3.05 b|