I want to use LAMMPS to calculate the phonon dispersion curve of a hexagonal CdS monolayer. 1) What kind of potential should I use for this kind of system? Tersoff, SW, or something else?
I also searched for Tersoff and SW potential files (such as CdS.tersoff or CdS.sw) for my system (hexagonal CdS monolayer), but I couldn’t find them. 2) If I don’t find any potential files, how can I make or get them?
Please respond if you have any suggestions or know of any relevant resources that could help me in answering my questions.
Please note that your questions are about how to do your research and NOT about LAMMPS itself. Thus they are essentially off-topic and rather something to discuss with your adviser or tutor, i.e. somebody that knows about and has an interest in your research. If necessary, you may need to seek out a suitable collaborator. An online forum is not a good place to get research advice, since the people responding usually have no specific experience in your specific research.
The best place to find recommendations is to research the published literature for existing studies of the same or similar materials. You should also study the publication that describe the potential functions that you are interested in for their features and limitations to learn how well that may be applicable to your specific problem.
Creating parameterizations for potentials is a complex task and not suitable for beginners. That said, if you study publications describing the models you want to create parameters for they will explain how the parameterization was performed. The same is true for publications describing particular parameter sets. So looking for how parameters for similar compounds were determined and the results validated can provide instructions.
Please understand that this is first and foremost your research and thus your job to answer these questions. You cannot write in your thesis or paper “some dude on the internet told me how to do this”, but you need to cite suitable references or explain, derive, and provide proof for any method you devise.
