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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Sep 22 17:18:06 CEST 2014


there is the possibility that OT is converging to local minima
for the electronic structure. Such local minima usually only 
appear for complex systems (spin states, transition metals, etc).
Diagonalization based optimizer have for such systems a very
poor convergence or do not converge at all.
If you suggest that OT has converged to a local minima you can
restart your calculation using diagonalization. If the energy
changes in the very first step, you have a problem.
There are a few empirical simulation protocols that cane help
in such cases (e.g. use smearing).

The error message "Total number of electrons is not accurate"
is not directly connnected to this, but is an indication that 
your simulation parameters (basis set, cutoff, eps_XXX, etc)
are not adequate for the system.


Juerg Hutter
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: 09/22/2014 03:07PM
Subject: Re: [CP2K:5655] Total number of electrons is not accurate

Hi Ali,

Thank you again for your help.

I have used your suggested potential and the input-file in your attachment.

Now I can say, that the calculation was successful. No error messages or warnings occurs.

I still believe, that to use OT is the wrong way, because it can be led to wrong results at the end, because OT is not advisable for systems with a small band gap like transition metal systems, which I am modelling. (I have heard that from other chemist, who use cp2k.) So is there another solution without OT?

Can you explain me, what the warning/error (s. above) means or what is happend during the calculation?

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