[DFTB-Plus-User] waveplot

Vladimir Yushkevich yushkevich.v.n at gmail.com
Wed Jun 1 18:46:14 CEST 2011

Dear DFTB+ users,

By using waveplot I obtain total charge density (according to manual).
Indeed, I think it is  electronic charge density (integration over all
volume of supercell produces the total number of electrons in my system).
Then in my calculations ionic charge density is added as a set of point
charges. Now I can get "total charge density" (sum of electronic and ionic
parts) and analyze the average distribution over one of Cartesian
coordinate. My problem is that point charges cause cusps near atomic
positions. I suppose that point charges in DFTB+ code approximated by (for
example) Gaussian function.

I need to know what function is used for approximation of spatial
distribution of the nuclear charge and core electrons?

Best regards, Vladimir Yushkevich
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