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Re: [lammps-users] Fwd: doubt regarding values of 'drho' and 'dr' for .adp file for Ni-Fe system
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Re: [lammps-users] Fwd: doubt regarding values of 'drho' and 'dr' for .adp file for Ni-Fe system


From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 24 Jul 2017 08:27:05 -0600

The pair adp doc page explains the format of the file, which is similar to the EAM setfl file
format.  I only glanced at it, but it appears you need to use the same drho, dr, Nr, etc
for all the elements in an alloy file.  So you'll need to retabulate your vectors of
values accordingly.

Steve

On Sun, Jul 23, 2017 at 8:05 AM, Anil Mangla <anildcet@...24...> wrote:


Respected Sir,

As per the method given in LAMMPS, I am creating a .adp file for Ni-Fe system using .plt files given at
'https://www.ctcms.nist.gov/potentialsNi.html#Fe-Ni' .

But there is one problem.
The problem is, values of 'drho'  for 'F_Fe.plt & F_Ni.plt'  and 'dr' for 'fFe.plt & fNi.plt'  are not same.
While creating .adp , LINE 5 contains value for Nrho, drho, Nr and dr.
Nrho and Nr are 3000, but what about values for 'drho' and 'dr'?
What value should be used for these, please guide me about this.
Thankfully.

--
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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