(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 2.87 Ang. was performed using B_PBE13.vps, B7.0-s2p2d1, and B7.0-s3p3d2, 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 Bfcc-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 (kcal/mol) | Atomization energy (couterpoise corrected) (kcal/mol) | |
B9.0-s2p2d1 | 1.625 | 75.5 | 75.5 |
B9.0-s3p3d2 | 1.625 | 75.7 | 75.6 |
Other calc. | 1.620^{a} | 76.7^{a} | |
Expt. | 1.590^{b} | 71.3^{c} |