Which version are you using? Why do you have ipr? On Oct 22, 2011, at 1:33 AM, "kangbugy at lycos.co.kr" <kangbugy at lycos.co.kr> wrote:
> Hi, userguides > > I have a another question. > We have to copy the inorb and indm file to calculate LDA +U. > > For inorb > ----------------------------------------------------------------- > 1 2 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 2 1 2 iatom nlorb, lorb > 5 1 2 iatom nlorb, lorb > 1 nsic 0..AFM, 1..SIC, 2..HFM > 0.1471 0.0 U J (Ry) Note: we recommend to use U_eff = U-J > and J=0 > 0.1471 0.0 U J (Ry) Note: we recommend to use U_eff = U-J > and J=0 > ------------------------------------------------------------------- > > I want to input the +U for second and fifth atoms, so I adjust the file like > above. This atoms have d-orbital. > > Also, for indm > > -------------------------------------------------------------------- > > -9. Emin cutoff energy > 2 number of atoms for which density matrix is > calculated > 2 1 2 index of 1st atom, number of L's, L1 > 5 1 2 index of 1st atom, number of L's, L1 > 0 0 r-index, (l,s)index > -------------------------------------------------------------------- > > I copy only this files to calculation folder. > > I don't know that is right? > > Can you give some advice? > > > > > > > Aaron, Jung. > Master course > ************************************************************ > * Department of Applied physics, Korea University > * Jochiwon, Chungnam 339-700, Korea > > * e-mail: kangbugy at lycos.co.kr > ************************************************************ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111022/8734890c/attachment.htm>