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

[Tiziano Müller]

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

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html

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

https://manual.cp2k.org/cp2k-4_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html

Best regards,
Tiziano

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

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