Spin Polarization Calculations in CP2K?

[Alex Brown]

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

[ma455...@gmail.com]

Hi Alex,

Yes, it can. You should set UKS to True and set MULTIPLICITY manually. 

Best,

Hongyang 

[Alex Brown]

Dear Hongyang,

Thanks for your response. Appreciate it.

Best,

Alex