(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_PBE13.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 R_{MT} x K_{MAX} of 12.
Equilibrium bond length (Ang.) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
Zr9.0-s3p2d2 | 2.338 | 3.19 | 3.16 |
Zr9.0-s3p3d3f1 | 2.307 | 3.31 | 3.26 |
Other calc. | 2.324^{a} | 2.42 ^{a} | |
Expt. | 2.24 ^{b} | 3.05 ^{b} |