On Tue, 24 Nov 2015 09:43:02 +0100 Matej Huš <[email protected]> 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
