Forces in an electric field using PAW

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

Moderators: ebousquet, bxu

Locked
dtom0352
Posts: 3
Joined: Fri Oct 10, 2014 6:08 pm

Forces in an electric field using PAW

Post by dtom0352 » Fri Oct 10, 2014 6:11 pm

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.

Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: Forces in an electric field using PAW

Post by Jordan » Mon Oct 20, 2014 9:57 am

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

Locked