[CP2K-user] [CP2K:21610] EAM Force Field for Au

[Siva Bharadwaj V]

Hello  
Dorothea Golze
Could you please tell me how to convert that eam file from lammps because 
it would be useful to convert same for other metals too. 
Thanks in advance

On Wednesday, 29 August 2012 at 15:06:55 UTC+5:30 hut... at pci.uzh.ch wrote:

> Hi
>
> Have a look at www.cp2k.org.
> CP2K is now hosted at sourceforge using SVN.
>
> Juerg 
>
> --------------------------------------------------------------
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> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Chuong 
> Sent by: cp... at googlegroups.com
> Date: 08/29/2012 11:27AM
> Cc: dorothe... at googlemail.com
> Subject: Re: [CP2K:4002] EAM Force Field for Au
>
> Thank you very much Dorothea!
> May I ask you where did you put it? I just updated my cp2k with "cvs 
> update" but I did not found anything new in /tests/Fist/EAM_LIB
>
> Yours,
>
> Chuong
>
> Le mardi 28 août 2012 15:24:29 UTC+2, Dorothea Golze a écrit :Hi,
>
> I added the EAM file for Au (converted it from LAMMPS ). It's in svn now.
>
> Regards,
> Dorothea
>
> 2012/8/28 Chuong <nguyen.h... at gmail.com>
>
> 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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