[Wien] lapw5
Peter Blaha
peter.blaha at tuwien.ac.at
Sun May 4 16:49:20 CEST 2025
If I interpret your input correctly,
0 1623 0 80 2.0
refers after backfolding into the first BZ to something close to
0 ~20 0 1 2.0, and this is close to Gamma.
So you will see a very small Blochphase from one unit cell to the next one.
If you choose 0 1 0 2 (1/2), the phase changes sign from one unit
cell to the next.
If you choose 0 1 0 8 (1/8) it means that it will have a periodicity
of 8 unit cells, .....
It does not make much sense to use k-vectors outside the first BZ, as
you can always subtract a full reciprocal vector to get back into the
first BZ.
Am 03.05.2025 um 19:01 schrieb 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
> <mailto: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/> <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>
> > <mailto: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
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> > --
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> -----------------------------------------------------------------------
> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
> Vienna
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> --
> -----------------------------------------------------------------------
> 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>
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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
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