(2) Calculations of the band dispersion in the fcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.20 Ang. was performed using Be_PBE19.vps, Be7.0s3p2, and Be7.0s3p3d1, 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 BefccBand.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.)  Dipole moment (Debye)  Atomization energy (eV)  Atomization energy (couterpoise corrected) (eV)  





Be9.0s3p2  1.368  5.57  4.90  4.89 
Be9.0s3p3d1  1.359  5.81  5.09  5.08 
Other calc.  1.319 ^{a}  6.18 ^{a}  4.81 ^{a}  
Expt.  1.331 ^{b}      




