Dear Dr. Martin Pieper,
I did spinorbit, dm, and orbital pot (LDA+U) for the calculations, and also created "case.indm", "case.indmc", and "case.indm_so" files, not only "case.inorb". I use w2web, but I don't understand what you meant by "Does your dayfile show a call to orb and lapwdm?" and "Did you switch on orb and dm there?" Do you mean that I did "dm"? Lastly, my ferrite structure contain 11 inequivalent sublattices, but only 5 inequivalents for Fe. Thank you so much for your reply. All my best, Jihoon Park On Wed, Jan 30, 2013 at 6:08 AM, pieper <pieper at ifp.tuwien.ac.at> wrote: > Dear Jihoon Park, > > I don't have that much of an experience myself with orb, and you give too > little information, but my first guess would be that you didn't really call > orb and lapwdm. Maybe a few hints where to look can help: > > Does your dayfile show a call to orb and lapwdm? > Did you generate case.indm? Since your case is magnetic you most probably > need case.indmc! > Do you use w2web? Did you switch on orb and dm there? > > And finally: Does your ferrite structure REALLY contain 11 inequivalent Fe > atoms? > > Best regards, > > Martin Pieper > > On Tue, 29 Jan 2013 09:46:02 -0600, Jihoon Park > <maximumenergyproduct at gmail.com> wrote: > > Dear Users, > > > > > > I have been trying to see the band gap dependence on Ueff for strontium > > ferrite. > > Therefore, three different Ueff were used in "case.inorb" as below. > > > > ---------------------------------------------------------------------------------------------------------------- > > 1 11 0 nmod, natorb, ipr > > PRATT 1.0 BROYD/PRATT, mixing > > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 3 1 2 > > 4 1 2 > > 5 1 2 > > 6 1 2 > > 7 1 2 > > 8 1 2 > > 9 1 2 > > 10 1 2 > > 11 1 2 > > 1 nsic 0..AFM, 1..SIC, 2..HFM > > 0.28 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and > > J=0 > > 0.28 0.00 U J > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > 0.28 0.00 > > > > ---------------------------------------------------------------------------------------------------------------- > > 1 11 0 nmod, natorb, ipr > > PRATT 1.0 BROYD/PRATT, mixing > > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 3 1 2 > > 4 1 2 > > 5 1 2 > > 6 1 2 > > 7 1 2 > > 8 1 2 > > 9 1 2 > > 10 1 2 > > 11 1 2 > > 1 nsic 0..AFM, 1..SIC, 2..HFM > > 0.52 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and > > J=0 > > 0.52 0.00 U J > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > 0.52 0.00 > > > > ---------------------------------------------------------------------------------------------------------------- > > 1 11 0 nmod, natorb, ipr > > PRATT 1.0 BROYD/PRATT, mixing > > 1 1 2 iatom nlorb, lorb > > 2 1 2 iatom nlorb, lorb > > 3 1 2 > > 4 1 2 > > 5 1 2 > > 6 1 2 > > 7 1 2 > > 8 1 2 > > 9 1 2 > > 10 1 2 > > 11 1 2 > > 1 nsic 0..AFM, 1..SIC, 2..HFM > > 0.76 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and > > J=0 > > 0.76 0.00 U J > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > 0.76 0.00 > > > > ---------------------------------------------------------------------------------------------------------------- > > > > But, I do not see the band gap changes, even though Dr. Novak has done > the > > same thing and reported that the band gap gets larger if larger Ueff is > > used "PRB 2005". > > Please give me some idea what I am missing. > > > > > > All my best, > > Jihoon Park > > -- > Dr. Martin Pieper > Karl-Franzens University > Experimentalphysik > Universit?tsplatz 5 > A-8010 Graz > Austria > Tel. +43-316-380-8564 > _______________________________________________ > 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/20130213/a58db335/attachment.htm>