Pseudo potentials

These pseudo potentials were generated by the TM scheme. PCC below the symbol means that the pseudo potentials were generated under the partial core correction. GGA below the symbol means that the pseudo potentials were generated using GGA.



• S_TM.vps

• S_TM_PCC.vps

• S_TM_PCC_GGA.vps

Pseudo atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes five radial parts for each angular momentum quantum number l (=0,1,2,3).



• S4.5.pao

• S5.0.pao

• S5.5.pao

• S6.0.pao

• S6.5.pao

• S7.0.pao

Convergence properties with respect to basis sets

Figures (a) and (b) show the convergence properties of the total energy and the equilibrium bond length for a sulfur dimer, respectively, which are calculated using the basis sets in the database The energy cutoff of 103 (Ryd) was used in the numerical integrations and the solution of Poisson's equations. The pseudo potential used in these calculations was S_TM_PCC.vps which is stored in the vps database. The local spin density approximation (LSDA) was used for the exchange-correlation interaction.