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VASP implementation

Currently, phonons can be obtained in a straightforward way only at Γ-point (there are other, less straight ways, to access phonons at different k-points)[1].

vasprun.xml

As the result of a phonon calculation (IBRION = 5/6/7/8), vasprun.xml will contain hessian matrix.

Acknowledgments and references

  1. IBRION tag in VASP Manual.
  2. Quantum harmonic oscillator @ Wikiversity.