(2) Calculation of the band dispersion in the diamond structure, where the nonspin polarized collinear calculation with the lattice constant of 3.567 Ang. was performed using C_PBE19.vps and C6.0s2p2d1, and the Fermi level is taken to be the top of valence band. The input file used for the OpenMX calculations can be found at CdiaBand.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.





Equilibrium CC bond length (Ang.)  Equilibrium CH bond length (Ang.)  Atomization energy (kcal/mol)  Atomization energy (couterpoise corrected) (kcal/mol)  





C7.0s2p2d1, H7.0s2p1  1.216  1.075  410.9  409.7 
C7.0s3p3d2, H7.0s3p2  1.212  1.071  414.6  413.2 
Other calc.  1.226 ^{a}  1.087 ^{a}  414.9 ^{b}   
Expt.  1.203^{c}  1.063^{c}  405.4^{b}   




