[Wien] Basic question about DOS of onsite-hybrid functional calculation

[Laurence Marks]

That looks converged. Are you using -so, or is the orbital potential being
applied in lapw1? (Look for lapw1 -up -orb lines in :log).

On Tue, Jan 26, 2016 at 11:43 AM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:

> Hi, Prof. Laurence:
>
> This result is converged to large extent with respect to force, charge and
> energy. The forces on individual atoms are all below 0.5 and the total
> force in z is 3.5, which is the direction without symmetry. The :MV flag
> gives the following information:
>
> :MVORD  NDM  100 L1   1.324705E-06 %   1.9515E+00
> :MVORD  NDM  100 L1   5.048483E-07 %   7.4904E-01
> :MVORD  NDM  100 L1   5.945770E-07 %   8.8888E-01
> :MVORD  NDM  100 L1   1.812394E-06 %   2.7020E+00
> :MVORD  NDM  100 L1   4.148287E-07 %   6.2033E-01
> :MVORD  NDM  100 L1   7.931515E-07 %   1.1769E+00
> :MVORD  NDM  100 L1   5.749884E-07 %   8.5153E-01
> :MVORD  NDM  100 L1   2.831283E-07 %   4.1772E-01
> :MVORD  NDM  100 L1   2.054397E-07 %   3.0163E-01
> :MVORD  NDM  100 L1   1.773378E-07 %   2.6035E-01
>
> Best,
> Wenhao
>
>
> > Did you fully converge the calculation or just do one iteration? You have
> > to fully converge. Also, what does "grep :MV case.scf | tail" give?
> >
> > On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao <wenhao... at uiowa.edu>
> wrote:
> >
> > > Hi, all:
> > >
> > > I have a basic question on the DOS calculation of onsite-hybrid
> functional
> > > (ONF) calculation. When I check the UG, I can’t find  any notes about
> the
> > > DOS plotting of ONF, so I assume the program flow is the same in ONF as
> > > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> > > compare the DOS from ONF and pure PBE-GGA calculations, I find that
> there’s
> > > no any change in the selected orbitals with ONF. This stays even when I
> > > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> > > anyone tell me whether the way I use lapw2 is wrong?
> > >
> > > Some details about my calculations:
> > > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d
> orbitals
> > > of Cr is treated with ONF. HYBR mode is used.
> > >
> > > If any further information is needed, please let me know.
> > >
> > > Thanks,
> > > Wenhao
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> > >
> >
> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > www.numis.northwestern.edu
> > Corrosion in 4D: MURI4D.numis.northwestern.edu
> > Co-Editor, Acta Cryst A
> > "Research is to see what everybody else has seen, and to think what
> nobody
> > else has thought"
> > Albert Szent-Gyorgi
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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