pair_coeff Error

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1

Hi,

I want to simulate the interaction between al2o3 nanocluster and Ni substrate surface.

I defined hybrid pair_style because of existence of various potentials.

I used buck/coul/long pair_coeff for Al-Al, Al-O, O-O, Ni-O and eam (Ni_u3.eam) for Ni-Ni and eam/fs (NiAlH_jea.eam.fs) for Ni-Al

but it gets an error "All pair coeffs are not set "

the code is:
pair_style hybrid eam eam/fs buck/coul/long 8
pair_coeff 1 1 buck/coul/long 0.0 1.0 0.0
pair_coeff 2 2 buck/coul/long 22764.3 0.149 27.88
pair_coeff 1 2 buck/coul/long 1012.6 0.3118 0.0
pair_coeff 2 3 buck/coul/long 754.92 0.3250 0.0
pair_coeff 3 3 eam Ni_u3.eam
pair_coeff * * eam/fs NiAlH_jea.eam.fs Ni Al NULL

I will be appreciated if anyone help me

2

The eam/fs coeff command will define interactions
for 1/1, 2/2, and 1/2, so it will wipe out the previously
defined coeff commands for those interactions.

I don’t know what you are trying to do. Maybe you
want pair hybrid/overlay.

Steve

3

Hi,

how can I define a pair_coeff for Ni-Al ?

4

If you mean the 1/2 interaction then
the eam/fs style will do this automatically.
See the eam doc page. It’s like
mixing for a LJ potential.

Steve