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

Tue Nov 4 18:56:17 CET 2025

Hello Michael,

reconstructing the all-electron wavefunctions is not the point of PAW, 
it actually goes the other way: separating the operators in a pseudo and 
an all-electron part. There are technical reason for which 
reconstructing the wfcs cannot be done trivially just with PAW information.

On the other hand, a formalism to reconstruct the all-electron 
wavefunctions is available as part of the GIPAW package. I'm not sure if 
it is distributed with core QE or as plugin, in either case you can find 
it here https://github.com/dceresoli/qe-gipaw

hth

On 11/4/25 18:50, Toriyama, Michael Y. via users wrote:
> 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
>
> ------------------------------------------------------------------------
> *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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