[QE-users] Total force does not coverge

[Lorenzo Paulatto]

> I am trying to optimize the adsorption system that contain Fe(110) 
> substrate and single-layer graphene connected to an oxygen atom.I got 
> the total force and the energy like this.At first, everything was 
> fine,but after 0.006846 the total force began to increase ,causing the 
> total force not to converge ,it is a extremely strange result.Is there 
> any way to solve this problem?
Hello Gui,
this is normal if you start from a saddle point (or a maximum) of the 
energy landscape. Do you have reasons to think this is not the case?

kind regards


-- 
Lorenzo Paulatto - Paris