WARNING: S**2 computation does not yet treat fractional occupied orbitals
lsl.m... at gmail.com
Sun Feb 12 14:52:37 UTC 2012
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 :
WARNING: S**2 computation does not yet treat fractional occupied
Thank you very much.
More information about the CP2K-user