[CP2K-user] Spin Initialization

Sharma SRK Chaitanya Yamijala sharma... at gmail.com
Wed Dec 11 18:13:48 UTC 2019

Dear CP2K community,

I am studying a 55 atom Fe cluster, and I am interested in predicting its
ground state. May I know what would be the best way to initialize the
spin-moment on each atom and allow it to relax?

Currently, I saw that I can specify the multiplicity of the total system
and allow it to relax using the RELAX_MULTIPLICITY flag. In other software
packages, I generally see the option to initialize the spins on each atom.
Is there any similar option in CP2K?

Thanks and regards,

SRK *Chaitanya* Sharma, Yamijala.
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