[CP2K-user] [CP2K:16762] Re: Spin Polarization Calculations in CP2K?

[ma455...@gmail.com]

Hi Alex,

Yes, it can. You should set UKS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#UKS> to True 
and set MULTIPLICITY 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY>
 manually. 

Best,
Hongyang 

在2022年3月23日星期三 UTC+11 08:11:09<alexbro... at gmail.com> 写道：

> Dear Cp2k community,
>
> I was wondering if CP2K has the functionality to perform *spin-polarized* 
> calculations for systems with *odd number of electrons*, similar to the 
> way it is in VASP? 
>
> If yes, how do I enable it? which keywords should I include in the input 
> file? Is there any tutorial available for this? 
>
> Which things should I keep in mind while dealing with systems having odd 
> number of electrons? 
>
> My apologies for multiple questions, but it would be great to get some 
> clarity on this.
>
> Best,
> Alex
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/831e6984-7c93-4720-8170-ac15ce437678n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220322/1c720dd3/attachment-0001.htm>