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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: rbasir <rbasir@...3833...>
Date: Tue, 22 Aug 2017 13:46:58 +0000

Thank you axel, so if I want to include longer range in my calculation I need to redesign EAM potential or there is another way to calculate that part of interaction without changing the current potential?
And my second question is that my EAM potential is working for regular MD and I see a phase separation in a box, so can I conclude that the interaction beyond the cutoff has no physical meaning in my system When it's working in MD? Or they can be a game changer when it comes to Gibbs ensemble method?

Thanks,
Ramin

From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Tuesday, August 22, 2017 9:34:37 AM
To: rbasir
Cc: Steve Plimpton; lammps-users@lists.sourceforge.net
Subject: Re: [lammps-users] Calculate tail correction for EAM potential
 


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@...3833...> 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@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.