Author Topic: Regarding phonon band structure calculation  (Read 1986 times)

0 Members and 1 Guest are viewing this topic.

Offline Jyotirmoy Deb

  • Heavy QuantumATK user
  • ***
  • Posts: 32
  • Country: in
  • Reputation: 0
    • View Profile
Regarding phonon band structure calculation
« 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.

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Regarding phonon band structure calculation
« Reply #1 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.