[Pw_forum] LDA+U

[ali kazempour]

Dear all
My results after doing LDA+U is very strange for isolated Ti atoms. For d(alpha)/d(n) I see discontinuities .is our result true? And is any way to correct that?
Another question:If our calculation for U instead in the bulk,  would be done in big supercell, Do I get different value for U or both are same?
thanks  a lot

Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090724/511782c9/attachment.html>