ERROR: All pair coeffs are not set (../pair.cpp:228)

Hello all,

I am using hybrid pair style under which i am using two tersoff potentials. With first tersoff i am taking the interaction between Be and C and then switched off the interaction of C and C, which is given by the second tersoff potential. But the error is coming as all pair coeff are not set.

# There are three types of atoms Cu, Be and C. *Cu:*1-3, Be-4, C:5-7.

pair_style hybrid tersoff morse 2.5 eam

pair_coeff * * tersoff BeC.abop.tersoff NULL NULL NULL Be C C C
neigh_modify exclude type 5 5
neigh_modify exclude type 5 6
neigh_modify exclude type 5 7
neigh_modify exclude type 6 6
neigh_modify exclude type 6 7
neigh_modify exclude type 7 7
pair_coeff * * tersoff C.abop.tersoff NULL NULL NULL NULL C C C
pair_coeff 13 57 morse 0.087 5.14 2.05
pair_coeff 13 13 eam Cu_u3.eam
pair_coeff 1*3 4 morse 2.14 5 2.065

Kindly suggest the way to cater Be and C and then C-C interaction separately

Hello all,
I am using hybrid pair style under which i am using two tersoff potentials.
With first tersoff i am taking the interaction between Be and C and then
switched off the interaction of C and C, which is given by the second
tersoff potential. But the error is coming as all pair coeff are not set.

yes, because the second pair_coeff statement will wipe out the first.
please study the pair style hybrid docs very carefully, as it has an
example for how to correctly specify a tersoff potential twice.

axel.

p.s.: also, it looks to me, that your entire input is bogus, since
your neigh_modify command will cancel *all* interactions between C
atoms.

Hello all,
I am using hybrid pair style under which i am using two tersoff potentials.
With first tersoff i am taking the interaction between Be and C and then
switched off the interaction of C and C, which is given by the second
tersoff potential. But the error is coming as all pair coeff are not set.

# There are three types of atoms Cu, Be and C. Cu:1-3, Be-4, C:5-7.

pair_style hybrid tersoff morse 2.5 eam

pair_coeff * * tersoff BeC.abop.tersoff NULL NULL NULL Be C C C
neigh_modify exclude type 5 5
neigh_modify exclude type 5 6
neigh_modify exclude type 5 7
neigh_modify exclude type 6 6
neigh_modify exclude type 6 7
neigh_modify exclude type 7 7
pair_coeff * * tersoff C.abop.tersoff NULL NULL NULL NULL C C C
pair_coeff 1*3 5*7 morse 0.087 5.14 2.05
pair_coeff 1*3 1*3 eam Cu_u3.eam
pair_coeff 1*3 4 morse 2.14 5 2.065

# Kindly suggest the way to cater Be and C and then C-C interaction
separately

this can only be done by providing a single tersoff potential file.
tersoff interactions are not pairwise additive and thus cannot be
treated like that as you do in your input. even merging two parameter
sets as you seem to be intending to do (and would have to do manually
with a text editor), is rarely a good idea, as you will break the
balance between all parameters from the parameterization.

axel.