[Wien] lapw5
pluto
pluto at physics.ucdavis.edu
Tue May 6 20:14:12 CEST 2025
Dear Prof. Blaha,
Thank you for the answer.
This means that everything is backfolded to the first BZ.
I was thinking of the experimental situation, say LEED. When such
electron enters the solid, and somehow manages to propagate through,
then I think it's wavelength is not folded. But I can understand that
subtracting reciprocal vector is allowed in periodic system.
Best,
Lukasz
On 2025-05-04 16:49, Peter Blaha wrote:
> 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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>> > --
>> >
>> -----------------------------------------------------------------------
>> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna,
>> A-1060
>> Vienna
>> > Phone: +43-158801165300
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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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