(2) Calculations of the band dispersion in the diamond structure, where the non-spin polarized collinear calculation with the lattice constant of 5.43 Ang. was performed using Si_PBE13.vps and Si7.0-s2p2d1 or Si7.0-s3p3d2f1, 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 Sidia-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 bond length (Ang.)||Dipole moment (Debye)||Atomization energy (kcal/mol)||Atomization energy (couterpoise corrected) (kcal/mol)|
|Other calc.||1.54 a||191.4 a|