[Wien] wien2wannier interfaced with wien2k 17.1

[Jianpeng Liu]

Hi Oleg,

I don't understand why in GaAs including spin-orbit coupling would induce
such big changes in the MLWFs. But anyway, it is probably what it is.

My purpose is to extract some Kondo coupling  parameters between the Ce 4f
and 5d states. In my case, it may be important to generate atomic-orbital
like WFs. I am not sure whether I should include 4f WFs or not. I am still
playing with it.

Best,

Jianpeng


On Mon, Sep 25, 2017 at 4:12 PM, Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> Hello Jianpeng,
>
> > As to difference between the Wannier centers with and without SOC: did
> you carry out maximal localization procedure in both cases (with and
> without SOC)?
>
> Yes, I did optimization in both cases.
>
> > What if you simply do a single-step projection, i.e., set num_iter=0 ?
>
> I do not think you will get MLWF in this case since the purpose of
> iterations is to achieve a max localization.
>
> > Then the projected localized functions will not hybridize with each
> other, and should have the symmetry of atomic orbitals (as long as these
> initial projections are well localized after some disentanglement
> procedure).
>
> GaAs is easy since there is no need for disentanglement.
>
> > As to the meaning of the tight-binding model: I think it is meaningful
> as long as the low-energy bandstructure is the same as the DFT
> bandstructure and  the Wannier functions are well localized. But I agree it
> may be more convenient in some cases  if the Wannier functions are
> atomic-orbital like.
>
> If you only need to fit the band structure, the it is OK to have WF
> shifted. But usually the objective is beyond that.  What would you like to
> do with WF after wannierization?
>
>
> Thank you
> Oleg
>
> _______________________________________________
> 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/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170925/7cba4605/attachment.html>