How to do DFT+U calculations
Posted: Thu Jun 15, 2006 8:11 pm
Dear all,
I want to do DFT+U calculations on defect matel-oxides system.
I have set
LDAU = .TRUE
LDAUU = 7
LDAUJ = 0.7
in my INCAR.
But I am not sure if the job is treated with DFT+U method.
I can't find any diferent between OUTCARs of DFT and DFT+U.
So how can I sure the job is treated with DFT+U method?
Thanks so much for the respondence.
pett
I want to do DFT+U calculations on defect matel-oxides system.
I have set
LDAU = .TRUE
LDAUU = 7
LDAUJ = 0.7
in my INCAR.
But I am not sure if the job is treated with DFT+U method.
I can't find any diferent between OUTCARs of DFT and DFT+U.
So how can I sure the job is treated with DFT+U method?
Thanks so much for the respondence.
pett