Dear developers
From previous discussion (https://forum.epw-code.org/viewtopic.php?p=4574&hilit=Hubbard#p4574) I learned that EPW may not be able to deal with DFPT+U system, even if DFPT+U does output dvscf file
According to https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.127.126404, in DFPT+U system ,perturbation potential consists of two parts:
usual Kohn-Sham perturbation potential and an additional term from the perturbation of the Hubbard potential.
My question is that if the dvscf file of DFPT+U calculation contains only Kohn-Sham perturbation potential and not the perturbation of the Hubbard potential? Otherwise ,if dvscf files contain both contribution, EPW should work for DFPT+U
Best wishes!
Why epw does not work with Hubbard U
Moderator: stiwari
Re: Why epw does not work with Hubbard U
Hello,
There is an ongoing effort to make EPW work with DFT+U/DFPT+U. Hopefully, in EPW v6.0 (to be released next year summer) we will have DFT+U/DFPT+U.
Although in the current version of EPW one cannot add the effect of U to phonons and electron-phonon matrix elements, correction to electronic eigenvalues can be added by providing a ".eig" file with U correction, provided the band-ordering has not changed.
Best regards,
Sabya.
There is an ongoing effort to make EPW work with DFT+U/DFPT+U. Hopefully, in EPW v6.0 (to be released next year summer) we will have DFT+U/DFPT+U.
Although in the current version of EPW one cannot add the effect of U to phonons and electron-phonon matrix elements, correction to electronic eigenvalues can be added by providing a ".eig" file with U correction, provided the band-ordering has not changed.
Best regards,
Sabya.