[CP2K:3997] EAM Force Field for Au

[Dorothea Golze]

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/<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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