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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Sep 26 13:00:15 CEST 2014


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
---------------------------------------------------------------

-----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


  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.




More information about the CP2K-user mailing list