[Wien] LDA+U

[stargmoon]

Dear wien-users,
 
I am doing LDA+U calculations for FeO. It seems if I use the AMF method, the total energy with LDA+U is lower than that of LDA, but if I use SIC method, the result is opposite.  Is there something wrong? (To me, I think the energy with LDA+U should be always lower than that of LDA because of the lower symmetry. Am I right?)
 
Thanks for your suggestions and comments!
 
Stargmoon


---------------------------------
Do you Yahoo!?
Yahoo! Mail SpamGuard - Read only the mail you want.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040219/f059e981/attachment.html