[CP2K:5386] Re: SCF energy not identical to result of final energy of geometry optimization

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

Hi

your system (NaCl on Copper) has a zero band gap. Although OT
converges (most likely to a local minima) it would be much better
to use smearing and a finite electron temperature. For this you
should also use diagonalization and mixing.
Have a look in other postings where this was discussed.

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: Frank von Horsten 
Sent by: cp... at googlegroups.com
Date: 06/10/2014 04:26PM
Subject: [CP2K:5386] Re: SCF energy not identical to result of final energy of geometry optimization

Dear Carlos,

Thanks for your reply! Taking another energy cutoff would indeed be a good explanation for the difference. However, I did a silly mistake and attached the wrong files for the single point calculations. The files energy.in and energy.out belong to another geometry optimization at lower cutoff values. Sorry for the confusion - but I tried a lot of calculations in order to figure out why my energies are different.

I have attached the correct files for the single point calculations now, sp.in and sp.out. There you see that the energy is indeed different even with the same cutoff. Could the be due to the fact, that the first inner SCF does not converge and I get convergence only in fourth outer SCF cycle?

Best wishes,

Frank



  
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[attachment "sp.in" removed by Jürg Hutter/at/UZH]
[attachment "sp.out" removed by Jürg Hutter/at/UZH]