[CP2K-user] [CP2K:19481] Switching from GPW to GAPW

[Léon Luntadila Lufungula]

Dear all,

I want to perform an AIM analysis with Critic2 which (for as far as I know) 
requires an all-electron density (i.e. not the density obtained from a GPW 
calculation) and also plan to calculate NMR chemical shifts in the future 
which will also require the all-electron GAPW method. Currently, I have 
figured out how to do calculations with the GPW method but I'm still a bit 
unsure about how to go from a GPW to a GAPW calculation. Is there someone 
who could elaborate on what to look at when modifying my input file? I've 
looked into it a couple of times, but it's a lot of different parameters 
and I can't seem to figure out how it works...

All the best,
Léon

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