MattWa... at gmail.com
Mon Dec 15 21:17:05 UTC 2014
section will print a SPIN_DENSITY cube file if you are running with an
The manual, at the moment, is neither *fine*, or existent.
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. :)
> 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user