hybrid tersoff_morse

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1

Dear lammps community:

I want to simulate a system with overall three types of atoms, Si H and Na. With Si-H tersoff interaction and Si-Na morse pair interaction.

Here is my input:

pair_style hybrid tersoff morse 4.41
pair_coeff * * tersoff SiH.tersoff Si H NULL
pair_coeff 1 3 morse 0.059989 1.54 3.232

However, the error messege “ERROR: All pair coeffs are not set (…/pair.cpp:229)”

I assume the lammps detects no pair coeffs with Si-Na written in SiH.tersoff, but are there any way I can solve this problem without preparing a SiHNa.tersoff (setting unphysical interactions to zero)?

Thanks

2

Dear lammps community:

  I want to simulate a system with overall three types of atoms, Si H and
Na. With Si-H tersoff interaction and Si-Na morse pair interaction.

  Here is my input:

  *pair_style hybrid tersoff morse 4.41*
* pair_coeff * * tersoff SiH.tersoff Si H NULL*
* pair_coeff 1 3 morse 0.059989 1.54 3.232*

However, the error messege "ERROR: All pair coeffs are not set
(../pair.cpp:229)"

  I assume the lammps detects no pair coeffs with Si-Na written in
SiH.tersoff,

​you are assuming wrong. where is the Na-Na (i.e. pair_coeff 3 3)
interaction?​
​and the H-Na (i.e. pair_coeff 2 3) interaction?

the first pair_coeff takes care of 1-1, 1-2, and 2-2, the second pair_coeff
adds 1-3, but the other two pairs are still missing and thus LAMMPS
rightfully complains.

axel​