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

ma455...@gmail.com ma455173220 at gmail.com
Tue Mar 22 23:08:38 UTC 2022

Hi Alex,

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


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

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