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Re: [lammps-users] LAMMPS questions about using COMB potential combined with EAM potential
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Re: [lammps-users] LAMMPS questions about using COMB potential combined with EAM potential


From: Ray Shan <rshan@...1795...>
Date: Wed, 23 Aug 2017 01:45:08 +0000

EAM and COMB potentials are not pairwise additive potentials so it is strongly advised against mixing them together via hybrid style.  Since Cu is well described via COMB3, why not just use COMB3 for the entire system?


Best regards,

Ray


On Aug 22, 2017, at 10:53, Liu, Haomin <hliu46@...6666...> wrote:

Hello Dr. Shan,

 

I am a PhD student from University of Rochester, and a LAMMPS user.

 

I find out you contribute COMB potential in LAMMPS. So I think you are the best person who could help me to figure out the problem that I am facing.

 

I was trying to replicate the simulation of copper layer with cuprous oxide. I want the interaction between O-O and Cu-O are based on COMB potential while Cu-Cu based on EAM potential. So I tried pair_style hybrid command to use two potentials. But I have error of pair coefficient for hybrid has invalid style. I am guessing the reason might be related to the different atomic style used in EAM and COMB. COMB uses charge while EAM uses atomic. So using EAM and COMB might be not applicable?  I am wondering if you have any suggestions to this case.

 

Your advice is very appreciated.

 

Best,

Haomin