[CP2K:1372] EAM Force Field for Au

Laino Teodoro teodor... at gmail.com
Tue Sep 30 23:00:37 CEST 2008


Dear Roger,

I guess the best thing for you is to have a look at the routine that  
reads the EAM potential.
 From that one I'm sure you will be able to find out the structure of  
the pot file and
finally translate the file you have (it is difficult anyway to say  
how you should translate it
if we don't know the structure of your file.. so better you do it!).
The subroutine that reads eam is read_eam_data in force_fields_input.F.

It would be kind if once you find it, you follow up on this thread  
your results.
So, if someone will need it in the future, the search will be quicker.

cheers,
Teo

On 30 Sep 2008, at 20:11, nadler wrote:

>
> Dear all
>
> I would like to do a classical simulation of a Au surface with water
> on it using the embedded atom method (EAM) for the Au atoms. In tests/
> Fist/regtests-3 I found examples and a potential file (tests/Fist/EAM/
> CU.pot) for Cu which I applied successfully. Now I am looking at the
> paper by Foiles, Baskes, Daw in PRB 32 (12), p. 7983, in 1986 and I do
> find the parameters for Au but it is not obvious to me how to
> translate these parameters into a potential file that is needed by
> cp2k.
>
> My questions are:
> How is this done? What do I need to do?
>
> Thanks a lot!
>
> Cheers
> Roger
> >




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