[Wien] Band gap as a function of effective U - LDA+U(SIC)

[Jihoon Park]

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
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel. +43-316-380-8564
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> Wien at zeus.theochem.tuwien.ac.at
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>
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