[Wien] Non-degenerate dxy, dyz and dxz PDOS in cubic perovskite

[Asif Ali]

Dear Sir,

Thank you, Your explanation was very helpful to me.
I have also checked with the k-mesh in fbz and the PDOS are as expected.

Regards
Asif Ali

On Mon, Jan 3, 2022 at 10:09 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> We are using a k-mesh consisting of points only in the irreducible part
> of the BZ (IBZ). Therefore this set of k-points does not contain the
> full cubic symmetry, but a symmetrization is necessary.
>
> This is done automatically in lapw2, and thus you should use   x lapw2
> -qtl  to produce the properly symmetrized partial charges + PDOS.
> You will see, that lapw2 produces only a eg and t2g PDOS, since they
> correspond to the 2 irreducible representations for d-states in cubic
> symmetry. If you want eg. the d-z2 PDOS (which does not really make
> sense, since this is not a irreducible representation), it is simply 1/2
> of the eg-PDOS.
>
> If you want to use the qtl program, you have to do this symmetrization
> yourself. Add up the d-z2 and d-x2-y2PDOS and you get the eg-PDOS. Only
> the sum is meaningful, not the individual contributions.
>
> If you don't believe me, just create a k-mesh in the full-BZ  (x kgen
> -fbz). after x lapw1; x qtl can now produce qtls (and PDOS) which
> fulfills your expectations. But of course, the computer time is ~20
> times bigger and the results are identical to the symmetrized ones.
>
>
> Am 03.01.2022 um 14:03 schrieb Asif Ali:
> > Dear all
> >
> > I am doing GGA calculation for ABO3 perovskite with cubic structure
> > (SrVO3). After using the qtl program, I am able to calculate PDOS for
> > dxy,dyz,dxz, dz2 and dx2-y2 separately.  However, the calculated dxy,
> > dyz and dxz PDOS are non-generate (do not overlap). I understand that
> > due to crystal symmetry the PDOS should be degenerate for these three.
> >
> > I read here
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08943.html
> > <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08943.html>,
>
> > but i am not able to understand why dx, dyz and dxz should not be
> > degenerate. Please help me with this.
> >
> > Regards
> > Asif
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
-------------------------------------------------------------------
Asif Ali

PhD student, Department of Physics

Indian Institute of Science Education and Research Bhopal

Bhopal Bypass Road, Bhauri

Bhopal - 462 066, M.P. (INDIA)
Phone: +91 9752674441
Homepage <https://sites.google.com/view/asifali28/home>
-------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220108/dc433165/attachment.htm>