[CP2K:4002] EAM Force Field for Au

[hut... at pci.uzh.ch]

Hi

Have a look at www.cp2k.org.
CP2K is now hosted at sourceforge using SVN.

Juerg 

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Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
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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 <nguye... 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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