ABINIT Discussion Forums

Can PAW method be used in response calculation?

Hi

Not yet. But should be available soon, I guess.

PAW can be used in the linear optical response calculation and gives almost the same converged results as NCP according to my tests. I find using PAW reduce the CPU time only a little but the memory consumption a lot.

Sincerely,
Guangfu Luo

In abinit-6.6.3, the official release, electric field and phonons are working for DFPT with PAW. We are finding the electric field code to be working very well and are getting very nice results with it. I have not done as much with the phonon code yet but at the Gamma point it is certainly working very well.

Dear Developers,

Is it correct that in the current version of Abinit (6.8.1) one cannot combine PAW and GGA functionals (like PBEsol, AM05) to compute phonons?

Thanks.

Yes, it is correct, it appears to be still limited to LDA.