[CP2K-user] Spin Initialization

Vladimir Rybkin rybk... at gmail.com
Mon Dec 16 15:37:28 UTC 2019

Dear Sharma,

the option is:

However, this is a guess which then may be changed in course of the SCF 



среда, 11 декабря 2019 г., 19:14:28 UTC+1 пользователь Sharma SRK Chaitanya 
Yamijala написал:
> 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
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