effective second order force constants in phonopy format #148
Unanswered
XFENG231212
asked this question in
Q&A
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Dear Professor tadano,
Hello, for systems where the phonon frequency is greatly affected by temperature, it's expected that the temperature effect of the second order force constant should be considered in the calculation of thermal conductivity considering the scattering rate of 4 phonons, especially for high temperature phases (harmonic phonons holding negative frequencies). Is there a way to get the force constant file in phonopy format after loop calculation or bubble calculation? Or are you considering filling this vacancy in the future?
Beta Was this translation helpful? Give feedback.
All reactions