(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.20 Ang. was performed using Be_PBE11.vps, Be7.0-s3p2, and Be7.0-s3p3d1, 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 Befcc-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.) | Dipole moment (Debye) | Atomization energy (eV) | Atomization energy (couterpoise corrected) (eV) | |
Be9.0-s3p2 | 1.368 | 5.57 | 4.90 | 4.89 |
Be9.0-s3p3d1 | 1.359 | 5.81 | 5.09 | 5.08 |
Other calc. | 1.319 ^{a} | 6.18 ^{a} | 4.81 ^{a} | |
Expt. | 1.331 ^{b} | - | - |