ABINIT Discussion Forums

Dear All,

I just wondered whether it is now possible (in the latest 7.8.2 version) to calculate forces in the presence of an electric field using PAW datasets? Previously, this was only possible using norm-conserving pseudos and therefore too slow for many applications.

Thanks,
David.

You can use the Berry phase implementation to calculate the force with a finite electric field in PAW.
See for example berryopt=4

Cheers

Jordan