Fully relativistic pseudopotentials
Fully relativistic pseudopotentials (for s-, p-, d-, and f-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 (=0,1,2,3). Since V_CA.vps and V_PBE.vps include the 3s, 3p,
3d, and 4s states (13 electrons) as the valence states, the minimal basis
set is V*.*-s2p1d1.
-
|
-
|
-
|
-
|
-
|
-
|
-
|
-
|
-
|
