[CP2K:3939] Force matching with CP2K

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Jul 27 11:11:18 CEST 2012


Hi

Have a look at the input files in the following directory

 cp2k/tests/optimize_input/regtest-1

regards

Juerg

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Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Chuong 
Sent by: cp... at googlegroups.com
Date: 07/27/2012 11:05AM
Subject: [CP2K:3939] Force matching with CP2K

Hello,

There is a force matching section in the manual of cp2k http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.html but it is not very clear to me how can I define which parameters I would like to do fit or does it try to fit all the parameters? It also says that the filename of the reference forces, should also contain the energy  but in which order?, units? Is there an example available for the force matching procedure with cp2k?

Yours,

Nguyen Huu Chuong
Institut für Festkörpertheorie
Westfälische Wilhelms-Universität
Wilhelm-Klemm-Straße 10, 48149 Münster
  
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