renormalised 2nd order force constants

[dyang2103]

Dear developors and users,

I am using QE to calculate the IFCs. I am using almode to get the renormalised IFCs. Next, I want to use these renormalised force constants from almode in shengbte for thermal conductivity calculations. I have used scph to get the PREFIX.scph_dfc2. How can I convert it back to shengbte format?

Thank you very much.
Xun

[triphysics]

Take a look at
https://github.com/ttadano/alamode/blob/develop/tools/scph_to_qefc.py
Using this you can transform the renormalized IFCs back in the QE format. To use this in Shengbte set espresso= .true. in your CONTROL file.