[CP2K-user] [CP2K:16761] Spin Polarization Calculations in CP2K?
Alex Brown
alexbrowndude74 at gmail.com
Tue Mar 22 21:11:09 UTC 2022
Dear Cp2k community,
I was wondering if CP2K has the functionality to perform *spin-polarized*
calculations for systems with *odd number of electrons*, similar to the way
it is in VASP?
If yes, how do I enable it? which keywords should I include in the input
file? Is there any tutorial available for this?
Which things should I keep in mind while dealing with systems having odd
number of electrons?
My apologies for multiple questions, but it would be great to get some
clarity on this.
Best,
Alex
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