EAM Force Field for Au

[nadler]

Hi Teo

Can you tell me where the EAM potential will be finally calculated? I
was looking in the code but couldn't find it...

Roger

On Sep 30, 11:00 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> 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