[CP2K:5672] Total number of electrons is not accurate

[hut... at chem.uzh.ch]

Hi

if you use smearing you have to add addition states in order
to get it working. The error message points to this problem
(not enough MOs available).

regards

Juerg 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: markus... at gmail.com
Sent by: cp... at googlegroups.com
Date: 09/26/2014 11:33AM
Subject: Re: [CP2K:5672] Total number of electrons is not accurate

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


  
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