Dear WIEN2k users and Prof Blaha, I tested the LDA + U for having the correction value of gap.I have initialized the calculation, in the file. inorb i have make U=4Ev and J=0.0 the dos show no change between LSDA and LSDA + U
1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 8 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 4.00 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 4.00 0.00 U J Some one help how to find the correction u if we have some methods to calculate? Thank you in advance. Cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mourad at gmail.com* -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130220/1b2ed9e4/attachment.htm>