[Wien] lapw5

[Peter Blaha]

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
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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
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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