[CP2K:9953] Problematic DFTB geometry optimization

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Feb 6 16:38:55 UTC 2018


in the trunk version of CP2K MIC has been disabled for DFTB.


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: cp2k <cp... at googlegroups.com>
From: Maxime Van den Bossche 
Sent by: cp... at googlegroups.com
Date: 02/06/2018 12:36AM
Subject: Re: [CP2K:9953] Problematic DFTB geometry optimization

I think it would be good to make that change in the code,
as you describe it.

I tried Broyden mixing, but the SCF cycle ends up oscillating 
without converging (both for the molecule and for the bulk), 
at least with the standard Broyden parameters and ALPHA 
values down to 0.01 (see attached zip folder). Adding smearing 
didn't help.



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[attachment "broyden.zip" removed by Jürg Hutter/at/UZH]

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