(2) Calculation of the band dispersion in the diamond structure, where the non-spin polarized collinear calculation with the lattice constant of 3.567 Ang. was performed using C_PBE13.vps and C6.0-s2p2d1, 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 Cdia-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.
|Equilibrium C-C bond length (Ang.)||Equilibrium C-H bond length (Ang.)||Atomization energy (kcal/mol)||Atomization energy (couterpoise corrected) (kcal/mol)|
|Other calc.||1.226 a||1.087 a||414.9 b|