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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-...
rekha's user avatar
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4 votes
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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?
Farah Shehzadi's user avatar
3 votes
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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 ...
cinder_shot's user avatar
2 votes
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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?
Farah Shehzadi's user avatar
2 votes
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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\...
Kieran's user avatar
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2 votes
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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 ...
Nana Kofi Boakye's user avatar
2 votes
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Comparing phonon dispersions generated with phonopy to those generated with Quantum Espresso

I've generated a phonon dispersion for BCC lithium using the python api for phonopy. I specified the following q-point path ...
A quarky name's user avatar
2 votes
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Phonon Angular Momentum

Can anyone help me understand what is Phonon Angular Momentum? How does it affect thermal properties? Any relevant books and papers are welcome, if you have suggestions.
epsilon02fft's user avatar
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