Dear Dr. Martin Pieper,<br><br><br>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".<br>
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?"<br>Do you mean that I did "dm"?<br>Lastly, my ferrite structure contain 11 inequivalent sublattices, but only 5 inequivalents for Fe.<br>
Thank you so much for your reply. <br><br><br>All my best,<br>Jihoon Park<br><br><br><div class="gmail_quote">On Wed, Jan 30, 2013 at 6:08 AM, pieper <span dir="ltr"><<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Jihoon Park,<br>
<br>
I don't have that much of an experience myself with orb, and you give too<br>
little information, but my first guess would be that you didn't really call<br>
orb and lapwdm. Maybe a few hints where to look can help:<br>
<br>
Does your dayfile show a call to orb and lapwdm?<br>
Did you generate case.indm? Since your case is magnetic you most probably<br>
need case.indmc!<br>
Do you use w2web? Did you switch on orb and dm there?<br>
<br>
And finally: Does your ferrite structure REALLY contain 11 inequivalent Fe<br>
atoms?<br>
<br>
Best regards,<br>
<br>
Martin Pieper<br>
<div class="HOEnZb"><div class="h5"><br>
On Tue, 29 Jan 2013 09:46:02 -0600, Jihoon Park<br>
<<a href="mailto:maximumenergyproduct@gmail.com">maximumenergyproduct@gmail.com</a>> wrote:<br>
> Dear Users,<br>
><br>
><br>
> I have been trying to see the band gap dependence on Ueff for strontium<br>
> ferrite.<br>
> Therefore, three different Ueff were used in "case.inorb" as below.<br>
><br>
----------------------------------------------------------------------------------------------------------------<br>
> 1 11 0 nmod, natorb, ipr<br>
> PRATT 1.0 BROYD/PRATT, mixing<br>
> 1 1 2 iatom nlorb, lorb<br>
> 2 1 2 iatom nlorb, lorb<br>
> 3 1 2<br>
> 4 1 2<br>
> 5 1 2<br>
> 6 1 2<br>
> 7 1 2<br>
> 8 1 2<br>
> 9 1 2<br>
> 10 1 2<br>
> 11 1 2<br>
> 1 nsic 0..AFM, 1..SIC, 2..HFM<br>
> 0.28 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and<br>
> J=0<br>
> 0.28 0.00 U J<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
> 0.28 0.00<br>
><br>
----------------------------------------------------------------------------------------------------------------<br>
> 1 11 0 nmod, natorb, ipr<br>
> PRATT 1.0 BROYD/PRATT, mixing<br>
> 1 1 2 iatom nlorb, lorb<br>
> 2 1 2 iatom nlorb, lorb<br>
> 3 1 2<br>
> 4 1 2<br>
> 5 1 2<br>
> 6 1 2<br>
> 7 1 2<br>
> 8 1 2<br>
> 9 1 2<br>
> 10 1 2<br>
> 11 1 2<br>
> 1 nsic 0..AFM, 1..SIC, 2..HFM<br>
> 0.52 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and<br>
> J=0<br>
> 0.52 0.00 U J<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
> 0.52 0.00<br>
><br>
----------------------------------------------------------------------------------------------------------------<br>
> 1 11 0 nmod, natorb, ipr<br>
> PRATT 1.0 BROYD/PRATT, mixing<br>
> 1 1 2 iatom nlorb, lorb<br>
> 2 1 2 iatom nlorb, lorb<br>
> 3 1 2<br>
> 4 1 2<br>
> 5 1 2<br>
> 6 1 2<br>
> 7 1 2<br>
> 8 1 2<br>
> 9 1 2<br>
> 10 1 2<br>
> 11 1 2<br>
> 1 nsic 0..AFM, 1..SIC, 2..HFM<br>
> 0.76 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and<br>
> J=0<br>
> 0.76 0.00 U J<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
> 0.76 0.00<br>
><br>
----------------------------------------------------------------------------------------------------------------<br>
><br>
> But, I do not see the band gap changes, even though Dr. Novak has done<br>
the<br>
> same thing and reported that the band gap gets larger if larger Ueff is<br>
> used "PRB 2005".<br>
> Please give me some idea what I am missing.<br>
><br>
><br>
> All my best,<br>
> Jihoon Park<br>
<br>
</div></div><span class="HOEnZb"><font color="#888888">--<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Experimentalphysik<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel. <a href="tel:%2B43-316-380-8564" value="+433163808564">+43-316-380-8564</a><br>
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