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- Sun Dec 24, 2023 7:07 pm
- Forum: Chemistry forum
- Topic: Phonon Density of States (PDOS) at Gamma Point
- Replies: 2
- Views: 8814
Re: Phonon Density of States (PDOS) at Gamma Point
I believe the dynamical matrix with a non-zero q-point is best derived using q2r.x, the real space interatomic force constants, and matdyn.x for the gamma point phonon frequencies. Be careful, the gamma point's degeneracy can affect frequencies differently than at other non-zero q-points. Typically,...