QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Choongman Moon on May 9, 2017, 07:56

Title: Distinguishing branches of phonon dispersion exported to .txt file
Post by: Choongman Moon on May 9, 2017, 07:56

Dear all,

I calculated phonon dispersion of graphene and exported data to .txt file. (attached .txt file)
In the .txt file, data are separated and labeled as "Band0"~"Band5", and I plotted them. (attached .jpg file)
In the graph, 6 different colors are corresponding to "Band0"~"Band5".

However, I want the data points to be distinguished by phonon modes (LA,TA,ZA,LO,TO,ZO),
so that 6 different colors represent each phonon mode and phonon branches with different colors can cross each other.

How can I do that?
Any advice would be appreciated.

Title: Re: Distinguishing branches of phonon dispersion exported to .txt file
Post by: Petr Khomyakov on May 9, 2017, 15:59

I do not think you can distinguish the longitudinal and transverse modes in the phonon band structure plot without doing the analysis of the actual phonon eigenmodes resulted from the Dynamical Matrix diagonalization.