Total Energy oscillates during optimization

[nju_zhanglihu]

I suggest you to check your geo_opt method is suitable, and you could
try different method not just default one.

As Axel mentioned, maybe you need to check whether current cutoff is
sufficient.

On 10月20日, 下午9时51分, nadler <rod... at gmx.ch> wrote:
> Dear all,
> I am performing a geometry optimization of a pyrite nanocrystal with one
> phosphine oxide ligand adsorbed. The problem is that the "Total Energy"
> starts to oscillate after a while and I have no idea why. It happens with
> PBC set as well as without PBC. Also, when the pyrite structure is allowed
> to relax or without ligand the oscillation occurs and the optimization takes
> quite a long time. With the same input I can successfully optimize different
> structures like e.g. TiO2 without such oscillations. I attach a graph of the
> Total Energy plotted vs. step number and the input.
>
> Does anybody know what the reason could be for the oscillation and how I can
> get rid of it? Let me know if more information is required. Thanks a lot!
>
> Regards,
> Roger
>
>  Fe13S26-topo_1.inp
> 6K查看下载
>
>  toten.png
> 18K查看下载