My Community

Posted: **Wed Sep 30, 2020 9:45 pm**

I have tried to calculate the linear response using LDAUTYPE = 3. However, the f electron in NSC calculation didn't respond to the U you chosen, only the d electron is responding. The NSC calculation started with reading the charge file from DFT with U=0.

INCAR

Code: Select all

PREC = A
ENCUT    = 500.0
EDIFF    = 1E-6
EDIFFG = -1E-2
ISMEAR   = 0
SIGMA    = 0.2
LMAXMIX   = 6
ISPIN = 2
MAGMOM = 2 -2 2 -2 8*0
LORBIT = 11
NCORE = 24
ICHARG = 11
LDAU         = .TRUE.
LDAUTYPE     =  3
LDAUL        =  2 -1 -1
LDAUU        =  0.05 0.00 0.00
LDAUJ        =  0.05 0.00 0.00

Is there anything I need to take care about for the f electron besides of the LMAXMIX?

Posted: **Thu Oct 01, 2020 9:18 am**

I would say that the issue is that you are only setting the U interaction for the l=2 orbital of the first ionic type:

Code: Select all

LDAUL = 2 -1 -1

In order to add the interaction you need to set:

Code: Select all

LDAUL = 3 -1 -1

My Community

Linear response U calculation on f electron

Linear response U calculation on f electron

Re: Linear response U calculation on f electron