(2) Calculations of the band dispersion in the diamond structure, where the non-spin polarized collinear calculation with the lattice constant of 3.0 Ang. was performed using H_PBE11.vps and H5.0-s2p1 or H5.0-s3p2 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 Hdia-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.
(3) Calculations of a hydrogen molecule, where H_PBE11.vps and H7.0-s2p1 or H7.0-s3p2 were used. The input files used for the OpenMX calculations can be found at H2.dat , H.dat , and H_cp.dat .
|Equilibrium bond length (Ang.)||Atomization energy (eV)||Atomization energy (couterpoise corrected) (eV)|
|Equilibrium H-O bond length (Ang.)||Equilibrium H-O-H bond angle (Deg.)||Dipole moment (Debye)|
|Equilibrium O-O distance (Ang.)||Dipole moment (Debye)||Binding energy (kcal/mol)||Binding energy (couterpoise corrected) (kcal/mol)|
|Other calc.||2.893a||5.15 a|