[Wien] lapw5

[Lukasz Plucinski]

Dear Prof. Blaha, dear All,

Thank you for the rapid response. I tested lapw7 and it works nicely, I can
plot the phase.

I was wondering about the meaning of the phase for the periodic system.
Correct me if I'm wrong, but the total phase would include the Bloch
envelope exp(i.k.r) and the intra-unit-cell phase differences. lapw7 allows
plotting more than a single unit cell (in case of the slab, it is naturally
the "parallel" direction). Would the phase then include the Bloch envelope
or not? I have a feeling it does include the Bloch envelope, is
that correct?

Best,
Lukasz

-- 
PD Dr. Lukasz Plucinski
Group Leader, FZJ PGI-6https://electronic-structure.fz-juelich.de/
Phone: +49 2461 61 6684



On Thu, Apr 24, 2025 at 6:00 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> You can use lapw7   to plot the real/imag/abs part of psi_k,n
>
> This means of k-point k and band n, which must be specified as input.
>
> Check the UG, it is quite similar to lapw5 and the plots can be
> visualized in xcrysden.
>
>
> Am 24.04.2025 um 17:15 schrieb pluto via Wien:
> > Dear All,
> >
> > I have been plotting charge density for a slab, and I've been able to
> > distinguish the surface and bulk states nicely.
> >
> > I understand that the case.rho file contains information on charge, that
> > is the square of the wave function. Is there a way to obtain the image
> > of the wave function phase?
> >
> > Best,
> > Lukasz
> > _______________________________________________
> > 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 at zeus.theochem.tuwien.ac.at/index.html
>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250424/3219c0e5/attachment.htm>