(2) Calculations of the band dispersion in the bcc structure, where the nonspin polarized collinear calculation with the lattice constant of 3.378 Ang. was performed using Ga_PBE19.vps and Ga8.0s2p2d2 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 GabccBand.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)  




Ga9.0s2p2d2  2.823  1.583  1.567 
Ga9.0s3p3d3f1  2.785  1.683  1.661 
Other calc.  2.795 ^{a}  1.46 ^{a}   
Expt.    1.102 ^{b}   



