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

[giuseppe.mattioli at mlib.ism.cnr.it]

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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