[CP2K:5655] Total number of electrons is not accurate

markus... at gmail.com markus... at gmail.com
Fri Sep 26 09:33:12 UTC 2014


Thank you for you help.

I have one further question.

When i restart a calculation, where the SCF is converged with the help of 
OT, using Fermi-Dirac smearing and Diagonalization, then i get the warning, 
that the Fermi-Dirac smearing includes the first MO. What does this warning 
mean? Can I neglect this warning?

Best regards,

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