Is it possible not to use UKS for a metallic system containing an odd number of electrons?

Jun chen... at gmail.com
Mon Nov 28 16:28:58 CET 2011


Dear all,

I've tried to calculate a H atom adsorbed on Pt surface. The
calculation has stopped because there are an odd number of electrons
and UKS is not used. I am wondering since the system is nonmagnetic
allowing fractional occupation should be all right for systems with
odd electrons even within RKS formalism. Is this possible in cp2k?

Thanks,
Jun



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