calculating dispersion curve of a 2D material

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1

Hi every one

I’m trying to calculate dispersion curve of graphene using fix phonon command I found out how much my simulation system is smaller the dispersion curve which was ploted was softer but less accurate, I think it’s because of fluctuations in z direction .
the boundary conditions are all periodic and system had been relaxed in NPT (x and y directions) and then using fix phonon in NVT ensemble .
any ideas to get a better results?

thanks .

2

Hi every one

I'm trying to calculate dispersion curve of graphene using fix phonon
command I found out how much my simulation system is smaller the dispersion
curve which was ploted was softer but less accurate, I think it's because of
fluctuations in z direction .
the boundary conditions are all periodic and system had been relaxed in NPT
(x and y directions) and then using fix phonon in NVT ensemble .
any ideas to get a better results?

fix phonon is a user contributed LAMMPS package. you should contact
its author as indicated in the documentation and corresponding README
file.