(2) Calculations of the band dispersion in the diamond structure, where the nonspin polarized collinear calculation with the lattice constant of 5.658 Ang. was performed using Ge_PBE19.vps and Ge7.0s3p3d3f2 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 GadiaBand.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 9.1 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)  




Ga9.0s3p3d3f2, O7.0s3p3d2  1.663  7.434  7.429 
Ga9.0s4p4d3f2, O7.0s3p3d2  1.663  7.447  7.441 
Other calc.  1.653 ^{a}     
Expt.  1.625 ^{b}  6.78 ^{c}   



