Charged crystal

Matt W MattWa... at gmail.com
Mon Dec 15 22:17:05 CET 2014


&DFT
  &PRINT
     &E_DENSITY_CUBE

section will print a SPIN_DENSITY cube file if you are running with an 
unrestricted method.

The manual, at the moment, is neither *fine*, or existent.

Matt


On Monday, December 15, 2014 8:23:24 PM UTC, Alex wrote:
>
> 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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