[Pw_forum] charge analysis

[Tiana Davide]

Jure if you are interested in understanding why missing the core produce wrong surfaces and so charges have a look on this: 

http://pubs.acs.org/doi/abs/10.1021/jp901753p

 
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> please note that this procedure is missing the contributions from the
> core electrons of the pseudopotentials and thus the results may be off
> or completely bogus.

I don't understand why this should happen. Bader's method looks for
surfaces of minimal charge density between atoms. What do core
electrons have to do with this? Please clarify.

Thank you,

Jure


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