[CP2K:10218] Spin polarised calculation for bulk iron (16 atoms)

Tiziano Müller tiziano... at chem.uzh.ch
Thu Apr 26 15:35:23 UTC 2018

Hi Unmesh

Am 25.04.2018 um 12:18 schrieb Unmesh Mondal:
> I am new to cp2k and wish to do a spin polarised calculation of bulk
> Iron  (Fe : 16 atoms, gamma point). Switching on UKS (spin unrestricted
> Kohn Sham) ensures the spin polarised part  and the MULTIPLICITY " "
> ensures the initial spin state of the whole system.

Are you sure? Check your output right below "Guess for atomic kind: Fe".
This should tell you the used initial spin state.

With CP2K 5.1 and later you can use the MAGNETIZATION keyword for the
KIND section (with a value of 2.3 for iron) to get a proper initial
state, see


If you are using an older version (<5.1) use the Broken Symmetry section
instead to achieve the same thing:


Best regards,

Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
tiziano... at chem.uzh.ch

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