(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.30 Ang. was performed using Nb_PBE13.vps, Nb7.0-s3p2d2, and Nb7.0-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 Nbbcc-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) | |
Nb9.0-s3p2d2 | 2.164 | 4.16 | 4.15 |
Nb9.0-s3p3d3f1 | 2.120 | 4.48 | 4.45 |
Other calc. | 2.099^{a} | 3.912 ^{a} | |
Expt. | 2.08 ^{b} | 5.48 ^{b} |