Non-relativistic pseudo potentials

Non-relativistic pseudo potentials generated by the TM scheme within PCC below the symbol means that the pseudo potentials were generated under the partial core correction.


• Fe_TM.vps

• Fe_TM_PCC.vps

Fully relativistic pseudo potentials

Fully relativistic pseudo potentials generated by the TM scheme within LDA and GGA which contain
• partial core correction
• full relativistic effects including spin-orbit coupling



• Fe_LDA.vps

• Fe_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).



• Fe4.0.pao

• Fe4.5.pao

• Fe5.0.pao

• Fe5.5.pao

• Fe6.0.pao

• Fe6.5.pao

• Fe7.0.pao

• Fe7.5.pao

• Fe8.0.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 iron dimer, which are calculated using the basis sets in the database, respectively. The energy cutoff of 146 (Ryd) was used in the numerical integrations and the solution of Poisson's equations. The pseudo potential used in these calculations was 'Fe_TM_PCC.vps' which is stored in the vps database. The local spin density approximation (LSDA) was used for the exchange-correlation interaction.