WARNING: S**2 computation does not yet treat fractional occupied orbitals

S. Ling lsl.m... at gmail.com
Sun Feb 12 14:52:37 UTC 2012


Hi

I was using CP2K to perform calculations for my system, in which I
have a metal substrate below a cluster of an insulating material. To
treat the metal in a proper way, I am using Fermi Dirac smearing plus
mixing of density matrix and additional MOs. My system also have a
negative charge (CHARGE=-1, MULTIPLICITY=2), so I am using LSD. With
these settings, my SCF calculation got converged, but I have the
following warning message in my output. Do you think I can neglect
this warning message?

  Integrated absolute spin density  :
0.0000002273
  WARNING: S**2 computation does not yet treat fractional occupied
orbitals

Thank you very much.

Ling




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