doubt regarding values of 'drho' and 'dr' for .adp file for Ni-Fe system

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.

I will be thankful to you.

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.

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

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

The latter. It sounds like you have a current tabulation

of function values with M points, but you need one with N

points, so that all the elements in the alloy are tabulated

with the same N points.

Steve