(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 5.225 Ang. was performed using K_PBE11.vps and K10.0-s4p3d2, 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 Kbcc-Band.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) | |
K12.0-s4p3d2 | 3.960 | 0.595 | 0.588 |
K12.0-s4p3d3f1 | 3.950 | 0.597 | 0.589 |
Other calc. | 3.93 ^{a} | 0.50 ^{a} | |
Expt. | 3.90 ^{b} | 0.50 ^{b} |