(2) Calculations of the band dispersion in the bcc structure, where the non-spin polarized collinear calculation with the lattice constant of 3.378 Ang. was performed using Ga_PBE11.vps and Ga8.0-s2p2d2 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 Gabcc-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 (eV) | Atomization energy (couterpoise corrected) (eV) | |
Ga9.0-s2p2d2 | 2.823 | 1.583 | 1.567 |
Ga9.0-s3p3d3f1 | 2.785 | 1.683 | 1.661 |
Other calc. | 2.795 ^{a} | 1.46 ^{a} | |
Expt. | 1.102 ^{b} |