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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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
