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

Lukasz Plucinski lukasz.galaxy.s3 at gmail.com
Thu Aug 27 18:32:30 CEST 2026


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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