Fully relativistic pseudopotentials

Fully relativistic pseudopotentials (for s, p and d-states) generated by the TM's scheme within LDA (CA) and GGA (PBE) which contain
• partial core correction
• full relativistic effects including spin-orbit coupling



• Sc_CA.vps

• Sc_PBE.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). Since Sc_CA.vps and Sc_PBE.vps include the 3s, 3p, 3d, and 4s states (11 electrons) as the valence states, the minimal basis set is Sc*.*-s2p1d1.



• Sc4.5.pao

• Sc5.0.pao

• Sc5.5.pao

• Sc6.0.pao

• Sc6.5.pao

• Sc7.0.pao

• Sc7.5.pao

• Sc8.0.pao

Supplementary information for the LDA (CA) pseudopotential