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

[Hu, Wenhao]

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