[Wien] pdos for restricted k-range or in restricted space

[Yundi Quan]

I just want to add that DOS(E) = \sum \delta(E - \epsilon_{nk}). (n is band
index). For regular DOS, summation is over the whole Brillouin zone. In
your case, summation is restricted to k-points along a path. And weight for
each k-point is either 1 (spin polarized calculation) or 2 (non polarized).
But if you want to include contributions from equivalent k-path, weight
factor for each k-point has to include multiplicity due to symmetry. Delta
function can be approximated by a Gaussian. And \epsilon_{nk} can be found
in case.qtl (in units of Ry).

PDOS(E) = \sum \delta(E-\epsilon_{nk}) w_{nk , lm}.  w_{nk, lm} is the
weight of orbital |lm>. It can be found in case.qtl as well.

Yundi

On Wed, Aug 28, 2019 at 12:00 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Not with standard wien2k tools.
>
> However, you can write your own little programs, eg.
>
> reading the case.qtl file for an arbitrary k-mesh of your choice and do
> a "root sampling", i.e. divide your energy mesh into some intervals and
> count the number of eigenvalues (times the multiplicity of the k-point)
> in each E-interval. Plot the corresponding histogram.
>
> An alternative is to modify tetra such, that instead of summing over all
> tetrahedra, it sums only over those involving k-points of your choice.
> For this you need to understand the case.kgen file, which lists the
> vertices of all tetrahedra and you select only thos which contain the
> desired k-points.
>
>
>
> On 8/27/19 6:12 PM, Jens Biegert wrote:
> > Dear All,
> >
> > I was wondering wether I can get the DOS, or better PDOS, for a
> > specified k-path. Say, instead of an integration over the whole
> > Brillouin zone, just (like for the bandstructure) along gamma to K to M
> > to gamma.
> >
> > If not possible, can I restrict 3D k-space integration close to e.g. the
> > K point such as to get the PDOS close to K?
> >
> > I saw some previous answers that seem to hint at this not being
> > possible, but it was not clear to me.
> >
> > Best regards,
> >
> > Jens Biegert
> >
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> 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
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