Tutorial: Phonon dispersion

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Introduction

In this example, we use harmonic lattice dynamics to calculate the phonon dispersion of diamond silicon.

Preparing the Inputs

The xyz.in file

The structure as specified in the xyz.in file is diamond silicon at zero temperature and zero pressure.

The basis.in file

2
0 28
4 28
0
0
0
0
1
1
1
1
...

The kpoints.in file

400
0 0 0
0 0.011686 0
0 0.0233719 0
0 0.0350579 0
0 0.0467439 0
...
  • Need to show some equations.

The phonon.in file

Results and discussion

Results

Discussion

Related pages

Upper level

Tutorial

Same level