QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jyotirmoy Deb on February 24, 2020, 11:14

Title: Regarding phonon band structure calculation
Post by: Jyotirmoy Deb on February 24, 2020, 11:14

Dear Sir/Madam,
I have calculated phonon band structure using ATK. I have got the plot for Energy versus high symmetry point. But in general frequency versus high symmetry point is reported in many papers.
Kindly tell me how to get the curve in terms of frequency.

Title: Re: Regarding phonon band structure calculation
Post by: Petr Khomyakov on February 28, 2020, 15:32

You can convert energy units to frequency units such as cm^-1,  https://physics.stackexchange.com/questions/423969/how-to-convert-cm-1-to-ev. Note that you may  save the band structure data in txt-format.