Dear lammps users, I need morse potential file of Bi2Te3 to calculate the thermal conductivity of bismuth telluride by using non equilibrium molecular dynamics method.can anybody send me the file? The below is morse potential parameter I have seen

LAMMPS LAMMPS Beginners
1

atom De alpha r0 r
Te1-Bi 0.975 1.285 3.089 4.0
Te2-Bi 0.582 1.257 3.251 4.0
Te1-Te1 0.076 1.675 3.642 5.0
Bi-Bi 0.085 2.212 4.203 5.5
Te2-Te2 0.066 2.876 4.312 5.0
Te1-Te2 0.807 0.731 4.497 5.5

2

The Morse potential does not use a potential file. Please see the LAMMPS manual.

3

so how I can use in the inputscript

4

Please study the LAMMPS manual. Its very purpose is to document how to use LAMMPS (and then some).

5

Actually, as demonstrated by your previous post, What is wrong with this input script? Can anybody help me on lammps inputscript for calculation of thermal conductivity of Bi2Te3 using NEMD method, you are well aware of the syntax of how to specify parameters for the Morse potentials. Why do you pretend that you don’t?

What is apparent from the info you quote in comparison with your other input deck is that your data file is not assigning atom types correctly. The Morse parameterization you want to use has two different parameter sets for Te atoms, so there are actually two types that need to be flagged as different types already in the geometry and thus in the data file. This is more a conceptual problem rather than one of the input syntax.