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
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