[CP2K-user] [CP2K:17760] Re: Ferromagnetic bulk nickel supercell optimization - multiplicity?

[mdsimula...@gmail.com]

Ah ok...so I do need to set the multiplicity to some high number! 

Thanks for the help Chris! 

On Monday, September 26, 2022 at 12:17:34 PM UTC-4 uca... at ucl.ac.uk wrote:

> Hi Frank,
>
> I attach files where I have converged a spin moment of 0.72 in 36 SCF 
> steps for your 5x5x5 supercell.
>
> Indeed, Ni should be ferromagnetic and we can confirm this by converging a 
> solution with a multiplicity of 1 and comparing this to the ferromagnetic 
> solution with a multiplicity of 500*2+1=1001. The latter is 
> -84660.541395560532692--84661.817516270704800=1.3 Ha or 35 eV lower in 
> energy.
>
> Hope this helps,  
> Chris
>
>
>
> On Sunday, 25 September 2022 at 19:28:54 UTC+1 mdsimula... at gmail.com 
> wrote:
>
>> Hello,
>>
>> I am attempting an optimization of bulk nickel in a 5x5x5 super cell.  
>> Nickel is supposed to be ferromagnetic so I'm wondering how I set the 
>> appropriate magnetization for each Ni?
>>
>> Based on literature, the magnetization should be ~0.64. 
>>
>> Do I need to set some crazy high multiplicity and the magnetization in 
>> the kind section?
>>
>> My initial input is attached.
>>
>> Thanks,
>> Frank
>>
>

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