[CP2K:1372] EAM Force Field for Au

[Chuong]

Hello,

In the end, is there Au parameter file available for the EAM forcefield?

Yours,

Nguyen Huu Chuong


Le mardi 7 octobre 2008 17:06:13 UTC+2, Teo a écrit :
>
> 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
> > >
>
>
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