ABINIT Discussion Forums

Hi Abinit community,

I'm new to this code and I'm wondering if Abinit is capable of doing electron-phonon coupling calculations with GGA+U functional, whether with response theory or frozen phonon approach.

Thanks!

For the response theory, not yet. DFT+U requires PAW, and DFPT+U is in beta, and finally DFPT+GGA is not implemented. Few tests of DFPT+PAW+electron phonon coupling have been done so far, but with LDA much of it should work.

In frozen phonon you would have to calculate things yourself - for the diagonal elements of the coupling you can look at changes of the electron eigenvalues wrt phonon displacement, but for the full matrix of epc elements I don't know exactly how you could extract it. If you have a suggestion or a solution I am certainly interested to hear about it!

Matthieu

This thread is quite a few years old, but I can find nothing newer. What is the status of PAWs with GGA for DFPT? Thank you!

Sincerely,

Ron Cohen