(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.10 Ang. was performed using Ti_PBE11.vps, Ti7.0-s3p3d2, and Ti7.0-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 Tifcc-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) | |
Ti9.0-s3p3d2 | 1.979 | 2.76 | 2.72 |
Ti9.0-s3p3d3f1 | 1.952 | 2.81 | 2.77 |
Other calc. | 1.93 ^{a} | 2.34 ^{a} | |
Expt. | 1.942 ^{b} |