[Wien] lapw5
Lukasz Plucinski
lukasz.galaxy.s3 at gmail.com
Mon May 26 15:45:50 CEST 2025
Dear All,
I often have 2 degenerate eigenvalues in a slab with SOC. This means, for
the total charge density at this energy I shall add the wave functions due
to these eigenvalues. I also think the addition should be coherent, because
for example optical matrix elements due to these eigenvalues should be
allowed to interfere.
However, when I do that, sometimes I have a feeling there something is
wrong -- e.g. I can see some differences on the opposite sides of the slab.
This could possibly happen if the global phase for each eigenvalue in lapw7
is random (that is, relative phase relationships between different
eigenvalues don't hold). Is that the case?
My slab is with SOC and with spin, but the system is non-magnetic.
lapw7 input file:
2D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL)
0 0 0 2
3 6 0 1
0 0 1 1
301 2001 1 1
NO # DEP(HASING)|NO (POST-PROCESSING)
PSI ANG LARGE # switch ANG|ATU|AU LARGE|SMALL
1 1260 # k-point, band index
As you can see, I have not been using "dephasing", so I expected
the phase relationships between eigenvalues to hold.
Best,
Lukasz
On Tue, May 6, 2025 at 8:35 PM Laurence Marks <laurence.marks at gmail.com>
wrote:
> For the experimental case you mention you will need to lookup how Bloch
> waves are handled in electron diffraction, it is not the same as folding of
> the orbitals in DFT. A detailed answer is too long for an email, sorry.
>
> On Tue, May 6, 2025 at 1:14 PM pluto via Wien <
> wien at zeus.theochem.tuwien.ac.at> wrote:
>
>> 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
>> >> > > _______________________________________________
>> >> > > Wien mailing list
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>> >> <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> >> > <mailto:Wien at zeus.theochem.tuwien.ac.at
>> >> <mailto:Wien at zeus.theochem.tuwien.ac.at>>
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>> >> > wien at zeus.theochem.tuwien.ac.at/index.html <http://
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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> <mailto:peter.blaha at tuwien.ac.at
>> >> <mailto:peter.blaha at tuwien.ac.at>>
>> >> > WWW: http://www.imc.tuwien.ac.at <http://
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>> -------------------------------------------------------------------------
>> >> >
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>> >> >
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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>
>> >> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
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>> >>
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>> >>
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>
>
> --
> Emeritus Professor Laurence Marks (Laurie)
> Northwestern University
> Webpage <http://www.numis.northwestern.edu> and Google Scholar link
> <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
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