(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.030 Ang. was performed using V_PBE19.vps and V6.0s3p3d2, 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 VbccBand.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)  




V8.0s3p3d3f1  1.801  2.698  2.633 
Other calc.  1.654 ^{a}  3.092 ^{a}   
Expt.  1.783 ^{b}  2.788 ^{b}   



