[Pw_forum] PAW and core electrons

eugenia wetrowa we09090 at gmail.com
Thu Mar 23 14:22:37 CET 2017


Hello!
Can QE help to know something about core electrons after relaxation? I read
that when using PAW pseudopotentials it's possible to extract
all-electronic (core and valence both?) charge density, but it is not clear
for me how it  works. Does core density changes to fit "solution" after
system converged?  Is it possible to know core wfcs, core energies?

Sincerely,
Eugenia W.
NRNU Moscow.
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