[Wien] lapw5

[Lukasz Plucinski]

Dear Prof. Blaha, dear All,

If lapw7 includes the Bloch phase, then I would expect very fast phase
oscillation for large k-vectors.

I calculated such k-point:
0 1623    0   80  2.0
END

And used the following lapw7 input file

2D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL)
0 0 0 2
3 6 0 1
0 0 1 2
300 1000  1  1
NO   # DEP(HASING)|NO (POST-PROCESSING)
PSI ANG LARGE # switch ANG|ATU|AU LARGE|SMALL
1 1440 # k-point, band index

which I believe is along the same direction as the k-vector (I have a
hexagonal lattice, so the real space (120) is the same direction as
reciprocal space (010), I believe).

I don't see any fast oscillation of the phase in the calculated charge
density plot. Is there a reason (phase folding into the first BZ?), or am I
doing something wrong?

Best,
Lukasz


On Fri, Apr 25, 2025 at 10:42 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> Yes, it includes the Bloch phase.
>
> Am 24.04.2025 um 23:47 schrieb 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-6
> > https://electronic-structure.fz-juelich.de/ <
> https://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
> > <mailto: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
> >     <mailto:Wien at zeus.theochem.tuwien.ac.at>
> >      > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http://
> >     zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> >      > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ <http://
> >     www.mail-archive.com/>
> >      > wien at zeus.theochem.tuwien.ac.at/index.html <http://
> >     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 <mailto:peter.blaha at tuwien.ac.at>
> >     WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> >     WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
> >
>  -------------------------------------------------------------------------
> >
> >     _______________________________________________
> >     Wien mailing list
> >     Wien at zeus.theochem.tuwien.ac.at <mailto:
> Wien at zeus.theochem.tuwien.ac.at>
> >     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <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 <http://www.mail-
> >     archive.com/wien at zeus.theochem.tuwien.ac.at/index.html>
> >
> >
> > _______________________________________________
> > 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: +43-158801165300
> 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/20250503/f8a16ac3/attachment.htm>