# Questions tagged [phonopy]

Tag this when using the phonopy package for phonon calculations at harmonic and quasi-harmonic levels.

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### How can we calculate transverse and longitudinal optical phonon frequencies

Could you please help me to calculate the "transverse and longitudinal optical phonon frequencies" from phonopy+vasp output files? These parameters will help me to calculate the high-...
• 61
50 views

### Comparison of Brillouin Zone Sampling Methods: K-points vs. Q-points

When conducting phonon calculations in VASP using DFPT (Density Functional Perturbation Theory), how do the results obtained using KPOINTS and QPOINTS files compare?
36 views

### How to extract the displacement eigenvectors from a phonon calculation?

I'm an undergraduate student using GPAW/ASE for research, and am currently working with the phonon module. I can extract the modes, but aside from using phonopy I can't seem to find a way to get the ...
210 views

### How to create a band.conf File for Phonon Calculations of Graphene with DFPT Method?

How can one generate a band.conf file for performing phonon calculations of graphene with a dim 1x1x1 using the (DFPT) method?
31 views

### Dynamical Matrix for the Thermal Transmission Coefficient Calculation

The dynamical matrix for the thermal transmission coefficient calculation is written as follows: D_{I\alpha,J\beta}(\overrightarrow{q})=\frac{1}{\sqrt{M_{I}M_{J}}}\sum_{b}K_{I\alpha,J\beta}(a,b)e^{i\...
• 753
104 views

### Phonon calculations using Phonopy

Hello everyone: I am doing phonon calculations to plot Helmholtz free energy against temperature. I am using Phonopy with DFPT method. Now I am done but appears if I want to use Phonopy-qha I need the ...