[CP2K-user] Spin Initialization

[Vladimir Rybkin]

Dear Sharma,

the option is:
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html

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

Yours,

Vladimir

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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