Total Energy oscillates during optimization

nju_zhanglihu zhangl... at
Fri Oct 21 04:41:16 UTC 2011

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

On 10月20日, 下午9时51分, nadler <rod... at> 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

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