Fully relativistic pseudopotentials

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



• Ar_CA.vps

• Ar_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). Since Ar_CA.vps and Ar_PBE.vps include the 3s and 3p states (8 electrons) as the valence states, the minimal basis set is Ar*.*-s1p1.



• Ar5.0.pao

• Ar6.0.pao

• Ar7.0.pao

• Ar8.0.pao

Supplementary information for the LDA (CA) pseudopotential