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

[markus... at gmail.com]

Hi

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,
Markus


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140926/e3539c59/attachment.htm>