[CP2K-user] Spin Initialization

[Sharma SRK Chaitanya Yamijala]

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,
Sharma.

--------------------------------------------------------------------
SRK *Chaitanya* Sharma, Yamijala.
https://scholar.google.com/citations?hl=en&user=IglNkREAAAAJ
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191211/775ffaa1/attachment.htm>