[CP2K-user] [CP2K:16763] Re: Spin Polarization Calculations in CP2K?

Alex Brown alexbrowndude74 at gmail.com
Wed Mar 23 09:49:26 UTC 2022

Dear Hongyang,

Thanks for your response. Appreciate it.


On Tuesday, 22 March 2022 at 19:08:38 UTC-4 ma455... at gmail.com wrote:

> 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

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