[Pw_forum] bfgs optimization not going anywhere

[Jure Varlec]

On Tue, 24 Nov 2015 09:43:02 +0100
Matej Huš <matej.hus at gmail.com> wrote:

> I believe I am fairly close to optimised structure since I'm only
> adding one hydrogen  atom to an already optimised reactant and only
> slight displacing the adjacent atoms.

But have you converged the calculation with respect to ecutwfc
after adding the hydrogen atom? 50 Ry looks quite low to me. BTW, it's
good to find another QE user here at KI, I got the impression there
aren't (m)any. You're welcome to visit anytime :) 

Regards
Jure Varlec, L09