(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 2.87 Ang. was performed using B_PBE19.vps, B7.0s2p2d1, and B7.0s3p3d2, 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 BfccBand.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)  




B9.0s2p2d1  1.625  75.5  75.5 
B9.0s3p3d2  1.625  75.7  75.6 
Other calc.  1.620^{a}  76.7^{a}   
Expt.  1.590^{b}  71.3^{c}   



