[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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