(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 4.10 Ang. was performed using Ti_PBE19.vps, Ti7.0s3p3d2, and Ti7.0s3p3d3f1, 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 TifccBand.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)  




Ti9.0s3p3d2  1.979  2.76  2.72 
Ti9.0s3p3d3f1  1.952  2.81  2.77 
Other calc.  1.93 ^{a}  2.34 ^{a}   
Expt.  1.942 ^{b}     



