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

[Toriyama, Michael Y.]

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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