hybrid potential problem

Dear LAMMPS Users!

Our system consists of two elements – Al (type 1) and C (type 2). We use 3 different potentials for describing the interactions.

Here is a part of input script:

pair_style hybrid eam/fs airebo 2.5 1 0 lj/cut 6.0

#EAM/FS potential for Al-Al interactions

pair_coeff * * eam/fs Al_mm.eam.fs Al NULL

#Brenner (airebo) potential for C-C (graphene)

pair_coeff * * airebo CH.airebo C NULL

#LD potential for Al-C interaction

pair_coeff 1 2 lj/cut 0.038 2.96 6.0

The error diagnostic is: All pair coeff are not set (…/pair.cpp:207)

What coefficients should we add? (all kinds of interactions are described).

Thanks for your help.

Oksana.

web-site of our scientific group http://watercluster.ucoz.ru/

Dear LAMMPS Users!

Our system consists of two elements – Al (type 1) and C (type 2). We use 3
different potentials for describing the interactions.

Here is a part of input script:

pair_style hybrid eam/fs airebo 2.5 1 0 lj/cut 6.0

#EAM/FS potential for Al-Al interactions

pair_coeff * * eam/fs Al_mm.eam.fs Al NULL

#Brenner (airebo) potential for C-C (graphene)

pair_coeff * * airebo CH.airebo C NULL

#LD potential for Al-C interaction

pair_coeff 1 2 lj/cut 0.038 2.96 6.0

The error diagnostic is: All pair coeff are not set (../pair.cpp:207)

What coefficients should we add? (all kinds of interactions are described).

impossible to say. most likely the error originates in a part of your
input deck that you haven't shown us. for instance, how many atom
types do you define in total when creating the box? more than two?

axel.

Dear LAMMPS Users!

Our system consists of two elements – Al (type 1) and C (type 2). We use 3
different potentials for describing the interactions.

Here is a part of input script:

pair_style hybrid eam/fs airebo 2.5 1 0 lj/cut 6.0

#EAM/FS potential for Al-Al interactions

pair_coeff * * eam/fs Al_mm.eam.fs Al NULL

#Brenner (airebo) potential for C-C (graphene)

pair_coeff * * airebo CH.airebo C NULL

ahhh. my bad. just saw it when i hit send. here is the mistake. you
are redefining the interactions for atom type 1 here. not type 2. so
the parameters for the 2-2 interactions are missing and that is what
LAMMPS complains about.

axel.