[CP2K-user] [CP2K:16761] Spin Polarization Calculations in CP2K?

Alex Brown alexbrowndude74 at gmail.com
Tue Mar 22 21:11:09 UTC 2022

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.


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