[CP2K-user] [CP2K:17754] Ferromagnetic bulk nickel supercell optimization - multiplicity?

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Sun Sep 25 18:28:54 UTC 2022


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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