[Pw_forum] bfgs optimization not going anywhere

Jure Varlec jure.varlec at ki.si
Tue Nov 24 11:02:05 CET 2015

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 :) 

Jure Varlec, L09

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