ABINIT Discussion Forums

I am trying to calculate dielectric constant of oxides using PBE0 (EECE) hybrid functional + PAW pseudopotential.
Does abinit (6.10.1?) support dielectric constant calculation with PBE0 + PAW combination?

I tried to use PBE PAW pseudopotential for trf1_5.in tutorial example but it failed, yielding :

pawxcm.F90:165:ERROR
Computation of Kxc not yet implemented (choose pawxcdev=0) !


From the release note of 6.10.1, coupling of electric field + phonon might not be supported yet.
Will there be any other way to calculate dielectric constants?
Any comment will be very appreciated.

ByoungSeon

Hi, in the current (6.11.1) version, PAW response functions are limited to LDA functionals (so no PBE because that requires density gradients). However, the phonon and electric field responses work, and can be used together to get for example both \epsilon^\infty and \epsilon^0. I don't know what the time line for implementation of GGA in PAW response functions is, as I am not currently involved with that part of the coding.

Hello,

I am using abinit version 7.0.3 and I still faced the same problem to calculate dielectric. It says GGA not implemented. How to overcome this error? Is using LDA the only option?

Thanks
Anveeksh

Yes, currently (version 7.6) DFPT with PAW is only implemented for LDA, not for GGA.