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
-
|
-
|
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 K_CA.vps and K_PBE.vps include the 3s, 3p,
and 4s states (9 electrons) as the valence states, the minimal basis set is K*.*-s2p1.
-
|
-
|
-
|
-
|
-
|
-
|
