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



• Ne_CA.vps

• Ne_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 Ne_CA.vps and Ne_PBE.vps include the 2s and 2p states (8 electrons) as the valence states, the minimal basis set is Ne*.*-s1p1.



• Ne5.0.pao

• Ne6.0.pao

• Ne7.0.pao

• Ne8.0.pao

Supplementary information for the LDA (CA) pseudopotential