[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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