Force matching with CP2K

Chuong nguyen.h... at
Mon Mar 4 11:39:12 UTC 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<>instead ofCOMPARE_ENERGIES<>
?  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 
>> 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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