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
espresso).
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
IISER Pune
India
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