ABINIT Discussion Forums

Dear Jordan,

Thanks for replying. I have tried tweaking several variables, but the convergence in the presence of electric fields never improves. Would you be able to share some details of your input file with me?

Thanks,
David

Dear All, I am attempting to run a calculation of cubic perovskite BaTiO3 in a finite electric field (latest 7.8.2 version). I run the calculation in two steps as per the tutorial first a calculation with berryopt -1 then berryopt 4 for the case of finite electric field. The input file is below and ...

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.