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>
Question about LDA + U calculation
Moderators: Global Moderator, Moderator
Question about LDA + U calculation
Last edited by Rommy on Tue Jan 30, 2007 9:43 pm, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Question about LDA + U calculation
1) please have a look at the online handbook.
2) yes
2) yes
Last edited by admin on Thu Feb 01, 2007 7:26 am, edited 1 time in total.