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

[Laurence Marks]

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-hu 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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