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Phonon Density of states

Abhi D
Abhi D
2 Posts
November 13, 2020, 10:15 pm

Do anyone have readily available PDOS (Phonon Density of States) script with LAMMPS, mind to share?

Thanks,

A

#1
Constanze Kalcher
Constanze Kalcher
345 Posts
November 16, 2020, 12:00 pm

Hi,

This is a user forum for OVITO - The Open Visualization Tool. You might want to ask your LAMMPS-related questions in the LAMMPS user forum over at matsci.org.

-Constanze

#2
Abhi D
Abhi D
2 Posts
November 16, 2020, 5:00 pm

Let me rephrase, Is it possible to calculate Phonon Density of States with the help of OVITO python script using LAMMPS trajectory files?

A

#3
Constanze Kalcher
Constanze Kalcher
345 Posts
November 17, 2020, 11:53 am

If you have exported the particle velocities, you should in principle be able to calculate the phonon density of states from the Fast Fourier transform of the velocity auto correlation function, do you agree?
That would require quite some developing effort on your part, but to answer your question, yes, I believe that's possible. I would be curious to see your results, please feel free to share when you make any progress with this.

-Constanze

#4