[CP2K:3997] EAM Force Field for Au

[Chuong]

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 <nguye... at gmail.com <javascript:>>
>
>>
>> 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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>
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