Charged crystal

Alex 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. :)

Thanks,

Alex


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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