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
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