LDA + U

[Kitaura]

Dear Vasp users.

I'm trying to calculate rare earth metal (Yb, Eu, etc) containing complex using LDA + U.
At the vaps web site, only PBE or GGA-PAW pseudo potentials are available on the rare earth metals.

Can I use the pseudo potentials (GGA-PAW) to calculate electronic structures of the rare earth complexes using LDA + U?

Following is the INCAR files used in my trial calculation.

Any comments and advices are greatly appriciated.
Thanks in advance.


general:
System = Yb materials
ISTART = 0
ICHARG= 2
ENCUT = 500 ! cut-off energy in eV
ISPIN = 1 ! 1 : non
EDIFF = 1E-05
NBANDS = 20
ISMEAR = 0; SIGMA = 0.1;
PREC = Medium
ISIF = 2 ! 2 : dont change cell Vol. and shape
IBRION = 2 ! -1 : ions are not moved, but NSW outer loops are performed.
POTIM = 0.1 ! reduce trial steps
NSW = 0 ! number of ionic steps

AMIX = 0.2

!LDA + U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3
LDAUU = 5.00
LDAUJ = 0.00
LDAUPRINT = 2

!PAW method parameter
LMAXMIX = 6 ! for f 6, for d 4

!DOS output parameters
EMIN = -5; EMAX = 5; NEDOS = 300

NELMDL = -8

[admin]

yes, of course, you can take any of the pseudopotentials for an L(S)DA+U calculation.

[Kitaura]

Thank you very much for your fast reply.
I just wonder that LDA + U dose not requires GGA pseudo potentials but LDA PPs.

[admin]

I think there is a small misunderstanding: the tem 'LDA+U' is used in a generalized way here for any XC type you use; the method is not restricted to LDA-potentials only .

[Kitaura]

Thank you very much.
My doubts was perfectly cleared up.