[Pw_forum] PAW and core electrons
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Thu Mar 23 20:58:19 CET 2017
No, only the valence electrons are included. You can use the
plotpaw.x utility
to plot the all-electron charge (not the wavefunctions) in real-
space. If the
pseudopotential was built with the gipaw_reconstruction option,
the it is
possible to reconstruct the core wavefunctions, which is used to do
NMR
simulations (in the GIPAW part of the code).
hth
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