[CP2K:1372] EAM Force Field for Au

[Laino Teodoro]

As a follow up to your question: the precise description of the EAM  
file format
read by cp2k is now in the CVS. In few hours it should be as well  
online at the link:

http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/ 
NONBONDED/EAM.html

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
> >