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Re: [lammps-users] EAM Mixing Problem
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Re: [lammps-users] EAM Mixing Problem

From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 12 Oct 2017 07:22:22 -0600

>pair_style hybrid eam airebo 3.0 lj/cut 6
>pair_coeff 1 1 eam Pt_u3.eam
>pair_coeff 2 2 eam Pd_u3.eam

>The eam mixing is not occured in this hybrid mode.

I think you are saying that the 1/2 interactions are
not being computed by the EAM potential.

How do you know this is not happening?

If you use a single line

pair_coeff *2 *2 eam Pt...

does it do anything different?


On Wed, Oct 4, 2017 at 7:29 AM, Rosita Masoudi <rositamasoudi@...24...> wrote:
Dear All


Im trying to simulate a 3 component with Pd, Pt and C.
The problem is eam mixing is not triggered.

here is the part of input associated the potentials:

pair_style hybrid eam airebo 3.0 lj/cut 6
pair_coeff 1 1 eam Pt_u3.eam
pair_coeff 2 2 eam Pd_u3.eam
pair_coeff * * airebo CH.airebo NULL NULL C
pair_coeff 1 3 lj/cut 0.04092 2.936 6
pair_coeff 2 3 lj/cut 0.0335 2.926 6

The eam mixing is not occured in this hybrid mode. The mixing is ok when it is only eam and there is no 3rd element but in the hybrid mode that mentioned above, it wont happen.

I tried lj between 1&2 and its results are not correct.
Could you please help me to mix eam between 1&2??

I have used the eam alloy potential but its results are incorrect while single EAM universals (_u3.eam) are perfect.

Please help me


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