Force matching with CP2K

Chuong nguyen.h... at gmail.com
Mon Mar 4 12:39:12 CET 2013


Hi,

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

REF_FORCE_FILE_NAME FRC.XYZ
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
/trajectory file?




I suppose that they should be 

Le lundi 24 septembre 2012 13:30:46 UTC+2, Chuong a écrit :
>
> Sorry,
>
>  I forgot to run argon-ref.inp before the other scripts.
>
> Le vendredi 27 juillet 2012 10:52:26 UTC+2, Chuong a écrit :
>>
>> Hello,
>>
>> 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?
>>
>> Yours,
>>
>> Nguyen Huu Chuong
>> Institut für Festkörpertheorie
>> Westfälische Wilhelms-Universität
>> Wilhelm-Klemm-Straße 10, 48149 Münster
>>
>>
>>
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