Phonon Density of States (PDOS) at Gamma Point
Posted: Wed Mar 08, 2023 3:27 am
Hello everyone!
I'm trying to replicate phonon density of states (PHDOS) diagrams for some solids using Quantum Espresso. The usual way I do it is the following one:
1. scf calculation at minima (pw.x)
2. Calculation of dynamical matrix in reciprocal space with nq=1 or 2 (ph.x)
3. Calculation of interatomic force constants in real space (q2r.c)
4. Calculation of phonon frequency (matdyn.x)
The frequencies I obtained differ with the ones of the example. The only significant difference that I find is that they perform the calculation at Gamma Point. I have tried to carry out my procedure at gamma point but it seems to be incompatible.
Does any one know how can I get the phonon density of states at gamma point?
Thank you in advance!
I'm trying to replicate phonon density of states (PHDOS) diagrams for some solids using Quantum Espresso. The usual way I do it is the following one:
1. scf calculation at minima (pw.x)
2. Calculation of dynamical matrix in reciprocal space with nq=1 or 2 (ph.x)
3. Calculation of interatomic force constants in real space (q2r.c)
4. Calculation of phonon frequency (matdyn.x)
The frequencies I obtained differ with the ones of the example. The only significant difference that I find is that they perform the calculation at Gamma Point. I have tried to carry out my procedure at gamma point but it seems to be incompatible.
Does any one know how can I get the phonon density of states at gamma point?
Thank you in advance!