ABINIT Discussion Forums

Hi,

I'm trying to compute phonon dispersion for materials such as LiFePO4, which is reported in literature to have correct electronic band structure only when DFT + U is used. I wonder if phonon calculation with DFT + U is available in the current version of ABINIT? I found a 1.5 years old thread that says no but I want to find out if things get better now. Thank you very much!

Bo

Hi

Yes it is available using LDA+U only (not GGA+U). It works just like the tutorial on the abinit website except you'll need PAW dataset instead of pseudopotentials.

Boris

Boris wrote:Hi

Yes it is available using LDA+U only (not GGA+U). It works just like the tutorial on the abinit website except you'll need PAW dataset instead of pseudopotentials.

Boris

Am I right that PAW+DFPT does not work yet in 7.6.1 (see D.10 in release notes)? If so, the phonon calculations using PAW are only possible with frozen phonons and thus, are also available with GGA+U.

Konstantin.