[Wien] LAPW wave function for a single En(k)

[Peter Blaha]

Well, you can restrict it with -emin   or -all to a certain energy 
range, eventually to a single eigenvalue.

It will still be a huge file with many radial functions and alm,blm and 
clms.

PS: Honestly, I havn't used the -alm option for years, so there's a 
chance it is not correct.
At least I have some reports from the DMFT community, that the latest 
versions have a problem.


Am 27.08.2026 um 18:32 schrieb Lukasz Plucinski:
> Dear Prof. Blaha, dear All,
> 
> Is there a built-in procedure to extract a single real-space wave 
> function (both inside MTs and in interstitial region), in the native 
> LAPW representation, for a single En(k) point?
> 
> In a way, this is what lapw7 is doing, but it projects it onto the 
> Cartesian grid. I would like to have it in the native representation 
> (Ylms inside MTs, and PWs in the interstitial).
> 
> I know one can do lapw2 -alm, but this (as far as I understand) will 
> export all energies, so the output will be a big file for the slab, even 
> for a single k.
> 
> Best,
> Lukasz
> 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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