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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: Anil Mangla <anildcet@...24...>
Date: Tue, 25 Jul 2017 13:29:32 +0530

Respected Steve,

Thank you for this information.
Re-tabulation can be done in two ways as per follows:
Way 1. Write a code for given parameter and do calculations.
Way 2. Interpolate the values using given values.

Please tell me, which way you are referring to, when you say 're-tabulate'.
Thanks


On 7/24/17, Steve Plimpton <sjplimp@...24...> wrote:
> 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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>


-- 
Regards
Anil Mangla
PhD. Scholar (Statistical Thermodynamics)
CHE,I.I.T.  Kanpur, India
8090162821