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
How to do DFT+U calculations
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pett
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How to do DFT+U calculations
Last edited by pett on Thu Jun 15, 2006 8:11 pm, edited 1 time in total.
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Veronika
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How to do DFT+U calculations
To get more output set NWRITE = 3 in the INCAR file.
Last edited by Veronika on Fri Jun 16, 2006 12:51 pm, edited 1 time in total.
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admin
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How to do DFT+U calculations
is is written in OUTCAR even with standard NWRITE settings. please search for the string
LDA+U is selected, type is set to LDAUTYPE
and the following lines
LDA+U is selected, type is set to LDAUTYPE
and the following lines
Last edited by admin on Wed Jun 21, 2006 1:20 pm, edited 1 time in total.