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Re: [lammps-users] Fwd: Doubt regarding AlCu.adp file and how to create .adp file
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Re: [lammps-users] Fwd: Doubt regarding AlCu.adp file and how to create .adp file


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 15 Jul 2017 11:01:59 -0400

On Sat, Jul 15, 2017 at 8:52 AM, Anil Mangla <anildcet@...24...> wrote:
>
> ---------- Forwarded message ----------
> From: Anil Mangla <anildcet@...24...>
> Date: Sat, Jul 15, 2017 at 6:16 PM
> Subject: Doubt regarding AlCu.adp file and how to create .adp file
> To: cvs5@...827...
>
>
> Respected Sir,
>
> My Aim is to create a .adp file for Ni-Fe alloy, for that to get some Idea I
> was following AlCu.adp file provided in LAMMPS potential directory as an
> example.
>
> I compared it with Al-Cu ADP potential files given in
> "https://www.ctcms.nist.gov/potentials/Al.html#Al-Cu";.
>
> It seems to me similar but not same.

please see the documentation at:

http://lammps.sandia.gov/doc/pair_adp.html

for a detailed description of the potential file format as used by LAMMPS.

axel.

>
> For eg. At same distance F(rho) values are different in two files at
> corresponding locations.
>
> Sir, Please help me to resolve this issue and guide me to create .adp file
> for Ni-Fe system.
>
> I will be highly thankful to you.
>
> --
> Regards
> Anil Mangla
> PhD. Scholar (Statistical Thermodynamics)
> CHE,I.I.T.  Kanpur, India
> 8090162821
>
>
>
> --
> Regards
> Anil Mangla
> PhD. Scholar (Statistical Thermodynamics)
> CHE,I.I.T.  Kanpur, India
> 8090162821
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.