Help

Dear all

We have used the par style as below in script Lammps

pair_style hybrid tersoff lj/cut/coul/long 12 12
bond_style hybrid harmonic
angle_style hybrid harmonic
kspace_style pppm 0.0001
bond_coeff 1 harmonic 554.1349 1.0
angle_coeff 1 harmonic 45.7696 109.4
pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
pair_coeff * * tersoff BNC.tersoff C C
pair_coeff 2 1 lj/cut/coul/long 0.114 3.28
bond_coeff 1 harmonic 554.1349 1.0
angle_coeff 1 harmonic 45.7696 109.47
pair_coeff 1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
pair_coeff 2 1 lj/cut/coul/long 0.114 3.28
we have found the error : ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:273)
Can you please help me out in resolving this problem
Thanks and Regards

Hi,

In pair_coeff definition, you should define the atom type in increasing order.

pair_coeff 2 1 lj/cut/coul/long 0.114 3.28 should look like
pair_coeff 1 2 lj/cut/coul/long 0.114 3.28

On top of that, you are using same pair style twice.

Regards,
Divya.

Your Error clearly says that the syntax issue with the pair_coeff tersoff. Please check the documentation.

Hi,

when you are using hybrid you cannot assign different potential forms to same atom types.

For example: If you want to use lj/cut and buck/long for pair types 2 and 3, then you should use hybrid/overlay.

Look into manual carefully. I see a lot of mistakes in the pair definition.

Thanks,
Divya.

You have tree atom types, you are defining interaction for just two atoms and the usage of tersoff pair_coeff is not correct you can put the script in here to help you. Or send it to me.