[QE-users] All-electron wave function from pw.x calculation with PAW pseudopotentials

[Toriyama, Michael Y.]

Dear Giuseppe,

Thank you very much for your insight.

Unfortunately, I'd like to output the all-electron wave functions instead of the charge density. Hoping to find a way to output the wave function, I also checked out the source code for pp.x, although I haven't figured out how to get the AE wave function yet.

Sincerely,
Michael Toriyama

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From: users <users-bounces at lists.quantum-espresso.org> on behalf of giuseppe.mattioli at mlib.ism.cnr.it <giuseppe.mattioli at mlib.ism.cnr.it>
Sent: Tuesday, November 4, 2025 3:12 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] All-electron wave function from pw.x calculation with PAW pseudopotentials

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Dear Michael I'm not an expert at all of this, but maybe you can look into the PP routines that extract the all-electron charge density to find what you are looking for. 17 = all-electron valence charge density can be performed for PAW calculations
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Dear Michael
I'm not an expert at all of this, but maybe you can look into the PP
routines that extract the all-electron charge density to find what you
are looking for.

                       17 = all-electron valence charge density
                            can be performed for PAW calculations only
                            requires a very dense real-space grid!


                       21 = all-electron charge density (valence+core).
                            For PAW calculations only; requires a very
dense real-space grid.

HTH
Giuseppe

Il 2025-11-04 05:05 Toriyama, Michael Y. via users ha scritto:
> Dear all,
>
>  I am interested in obtaining the PAW-reconstructed all-electron (AE)
> wave function from a pw.x calculation.
>
>  To my understanding, the wfc*.dat files outputted by QE-7.4 contain
> the pseudo (PS) wave functions and do not correct for the wave
> function in the core regions.
>
>  Is there a way to output the PAW-reconstructed AE wave function from
> QE by specifying some input parameter(s) in my pw input file? If not,
> how would you recommend that I modify the code to output the
> all-electron wave functions from a pw.x calculation?
>
>  Or perhaps the matter is much simpler than this? I see that in
> PAW-type pseudopotential files (e.g. kjpaw), there are fields called
> PP_AEWFC*, PP_PSWFC*, and PP_BETA* defined on a radial grid. Correct
> me if I'm wrong, but these seem to be the partial AE wave functions,
> partial PS wave functions, and projector functions respectively; in
> other words, the "ingredients" we need to perform the PAW
> reconstruction ourselves.
>
>  Can I read these partial AE and partial PS wave functions, as well as
> the projection functions, from the pseudopotential files to perform
> the PAW reconstruction ourselves?
>
>  Any help would be greatly appreciated.
>
>  Thanks,
>  Michael Toriyama
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