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
-
fully 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 (=0,1,2,3,4).
Since Ra_CA.vps and Ra_PBE.vps include the 5d, 6s, 6p, and 7s states (20 electrons)
as the valence states, the minimal basis set is Ra*.*-s1p1d1.
-
|
-
|
-
|
-
|
-
|
-
|
