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 Ba_CA.vps and Ba_PBE.vps include the 5s, 5p, and 6s states (10 electrons)
as the valence states, the minimal basis set is Ba*.*-s2p1
(but since the 5d- and 6p-states are also low-lying states, Ba*.*-s2p2d1 is better).
-
|
-
|
-
|
-
|
-
|
