[Wien] relaxation of atomic positions with the full hybrid functionals

[tran at theochem.tuwien.ac.at]

Indeed, forces are not implemented for hybrid functionals. Also not for
SOC. So, no relaxation of atomic positions is possible.

On Thu, 24 Dec 2015, kadda AMARA wrote:

> so much the better it is very cold here !!!
> (correct me if I am wrong)
> relaxation of atomic positions is possible only for functionals for which the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the case with spin-orbit coupling
> or the full hybrid functionals.
> 
>