EAM Force Field for Au

[nadler]

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

[Laino Teodoro]

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

[nadler]

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

[Laino Teodoro]

manybody_eam.F

[Laino Teodoro]

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:

[Chuong]

Hello,

In the end, is there Au parameter file available for the EAM forcefield?

Yours,

Nguyen Huu Chuong

[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...@gmail.com>

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[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

[hut...@pci.uzh.ch]

Hi

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

Juerg

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: cp...@googlegroups.com
From: Chuong
Sent by: cp...@googlegroups.com
Date: 08/29/2012 11:27AM
Cc: dorothe...@googlemail.com
Subject: Re: [CP2K:4002] EAM Force Field for Au

To view this discussion on the web visit https://groups.google.com/d/msg/cp2k/-/SWl6K3ol2owJ.

[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