Spin polarised calculation for bulk iron (16 atoms)

Unmesh Mondal unmesh... at students.iiserpune.ac.in
Wed Apr 25 10:18:06 UTC 2018

Dear Cp2k Users,

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. I have used smearing and I expect 
the magnetic moment on each atom to be around 2.28 (using quantum 

1) What value (and approach) of MULTIPLICITY should I use to get the global 
minima (state corresponding to the aforementioned magnetic state) ? 

2) I have attached an input file. Please guide me if I have missed out or 
supplied any wrong input. 

Unmesh Mondal
PhD student
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