(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_PBE11.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) | |
C7.0-s2p2d1, H7.0-s2p1 | 1.216 | 1.075 | 410.9 | 409.7 |
C7.0-s3p3d2, H7.0-s3p2 | 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} |