[CP2K-user] [CP2K:17759] Re: Ferromagnetic bulk nickel supercell optimization - multiplicity?

[uca...@ucl.ac.uk]

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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