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Questions tagged [phono3py]

Questions about or related to phono3py: "Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels. Phono3py is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations."

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5 votes
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Strange result about cut off pair example of phono3py

I have tried the phono3py silicon example with quantum Espresso but while using the mesh grid of $11\times11\times 11$, I obtained the thermal conductivity of 124....
Delchere Dontsa'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
  • 753
6 votes
1 answer

Lattice Thermal conductivity calculation error

I have been trying to calculate Lattice Thermal Conductivity on my system using QuantumEspresso. I used phonopy and phono3py. I was successful to run these codes on Si system for practice. Now when I ...
epsilon02fft's user avatar
  • 1,522