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Re: [lammps-users] Calculate tail correction for EAM potential
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Re: [lammps-users] Calculate tail correction for EAM potential


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 22 Aug 2017 09:34:37 -0400



On Mon, Aug 21, 2017 at 1:22 PM, rbasir <rbasir@...3833...> wrote:
Thanks Steve, I wrote a code which coupled with lammps to perform Gibbs ensemble hybrid Monte Carlo and it works for lj system and for lj system I had to include energy beyond the cut off( tail correction) now I want to simulate liquid alloys and I'm wondering how I can calculate energy beyond the cutoff for eam potential. Is that possible?

let me rephrase what steve wrote: ​if a potential is going smoothly to zero at the cutoff, there cannot be a tail correction like it is computed for lj/cut and alike. the tail correction is computing the part of a potential that is truncated through the cutoff.

now, if you want to compute a long(er)-range interaction contribution for EAM, you have a completely new model.

​axel.​

 

Thanks,


From: Steve Plimpton <sjplimp@...24...>
Sent: Monday, August 21, 2017 1:17:56 PM
To: rbasir
Cc: lammps-users@...396...sourceforge.net
Subject: Re: [lammps-users] Calculate tail correction for EAM potential
 
There is no tail correction for EAM.  It goes smoothly
to 0.0 at the cutoff.

Steve

On Sun, Aug 20, 2017 at 8:14 AM, rbasir <rbasir@...7069....> wrote:
Dear all,

There is a command( pairmodify tail yes) which can calculate long-range correction for LJ potential but it does not work EAM potential. Does anyone know how to calculate tail correction for EAM potentials?

Thanks,
Ramin

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.