[CP2K:1378] Re: EAM Force Field for Au

Laino Teodoro teodor... at gmail.com
Wed Oct 1 15:08:54 UTC 2008


On 1 Oct 2008, at 17:06, nadler wrote:

> Hi Teo
> Can you tell me where the EAM potential will be finally calculated? I
> was looking in the code but couldn't find it...
> Roger
> On Sep 30, 11:00 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>> Dear Roger,
>> I guess the best thing for you is to have a look at the routine that
>> reads the EAM potential.
>>  From that one I'm sure you will be able to find out the structure of
>> the pot file and
>> finally translate the file you have (it is difficult anyway to say
>> how you should translate it
>> if we don't know the structure of your file.. so better you do it!).
>> The subroutine that reads eam is read_eam_data in  
>> force_fields_input.F.
>> It would be kind if once you find it, you follow up on this thread
>> your results.
>> So, if someone will need it in the future, the search will be  
>> quicker.
>> cheers,
>> 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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