Ferromagnetic bulk nickel supercell optimization - multiplicity?

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mdsimula...@gmail.com

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Sep 25, 2022, 2:28:54 PMSep 25
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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
input.inp
Ni-Cubic.xyz

uca...@ucl.ac.uk

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Sep 26, 2022, 12:17:34 PMSep 26
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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



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mdsimula...@gmail.com

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Sep 26, 2022, 1:39:58 PMSep 26
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Ah ok...so I do need to set the multiplicity to some high number! 

Thanks for the help Chris! 

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