Force matching with CP2K
nguyen.h... at gmail.com
Mon Mar 4 12:39:12 CET 2013
I have manage to (wrongly) run a force matching run based on a ab initio
trajectory I got from siesta. I have however a doubt about the energy that
should be included in the
the lines containing the energy have the format
i = 0, time = 0.000, E = -0.0053069965
I was wondering what energy what energy should be put there from my DFT MD
run? I suppose that I could use the Kohn-Sham energy and convert it in
Hartree units but where should I put the 0?
Are the energies needed if I use COMPARE_FORCES<http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING/COMPARE_FORCES.html>instead ofCOMPARE_ENERGIES<http://manual.cp2k.org/trunk/index.html#CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING/COMPARE_ENERGIES.html>
? What should I put in EACH for comparing every n step of my referenceforce
I suppose that they should be
Le lundi 24 septembre 2012 13:30:46 UTC+2, Chuong a écrit :
> I forgot to run argon-ref.inp before the other scripts.
> Le vendredi 27 juillet 2012 10:52:26 UTC+2, Chuong a écrit :
>> There is a force matching section in the manual of cp2k
>> http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.htmlbut 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?
>> Nguyen Huu Chuong
>> Institut für Festkörpertheorie
>> Westfälische Wilhelms-Universität
>> Wilhelm-Klemm-Straße 10, 48149 Münster
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