Question about LDA + U calculation

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Rommy

Question about LDA + U calculation

#1 Post by Rommy » Tue Jan 30, 2007 9:43 pm

Dear all,
I'm doing calculation of CeO2 surface and H2O+CeO2 surface
I was suggested to use LDA+ U with those parameters setting as follows :
# LDA + U. Comment out for regular GGA
LDAU = .TRUE.
LDAUL = 3 -1 -1
LDAUU = 5 0 0
LDAUJ = 0 0 0
LMAXMIX=6

Could someone helps me to explain the meaning of those line :
LDAUL = 3 -1 -1
LDAUU = 5 0 0
for example, I know LDAUL specify the quantum number for which the onsite interaction is added , but I don't understand why it got three numbers 3 -1 -1 ? alos, what is the meaning of 5 0 0 ect

And also, if that those LDA+U parameters set above can use for both two case : surface calculation and h2O + suface ( I mean the kinds of atoms )

Thanks a lot for your helps
<span class='smallblacktext'>[ Edited ]</span>
Last edited by Rommy on Tue Jan 30, 2007 9:43 pm, edited 1 time in total.

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Question about LDA + U calculation

#2 Post by admin » Thu Feb 01, 2007 7:26 am

1) please have a look at the online handbook.
2) yes
Last edited by admin on Thu Feb 01, 2007 7:26 am, edited 1 time in total.

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