[Pw_forum] bfgs optimization not going anywhere

[Giuseppe Mattioli]

> But have you converged the calculation with respect to ecutwfc
> after adding the hydrogen atom? 50 Ry looks quite low to me.

Rather high with US pseudopotentials. And you should not check again because H was already present in the system.

HTH
Giuseppe

On Tuesday, November 24, 2015 11:02:05 AM Jure Varlec wrote:
> 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
> 
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   Giuseppe Mattioli                            
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