nedo... at gmail.com
Mon Dec 15 21:23:24 CET 2014
Oh yes, I forgot about the spins, thanks.
Does CP2K output some sort of an electron density map that can be
visualized directly? I know I am probably asking a question that requires
me to RTFM, so my apologies in advance. It isn't out of being lazy, I
promise you. :)
On Monday, December 15, 2014 6:20:21 AM UTC-7, Samuel Andermatt wrote:
> You will probably also have to use the LSD keyword, because your number of
> spins becomes uneven.
> Negative values are ok.
> I think it will only be one charge, but you can verify it by simply trying
> it out. CP2K outputs the total number of electrons.
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