[CP2K:4774] forces from SE MD is cutoff independent

Bharat Sharma bharats... at gmail.com
Thu Nov 7 17:52:17 CET 2013


Thank you Teo for your quick response... I also posted problem related to
SE GEO_OPT calculation in PBC. Can you please comment on that?

Bharat


On Thu, Nov 7, 2013 at 11:46 AM, Teodoro Laino <teodor... at gmail.com>wrote:

> SE does not depend on cutoff.
>
> On 07 Nov 2013, at 16:15, bharat <bharats... at gmail.com> wrote:
>
> Hello Everyone,
>
> I performed a SE-MD calculation where I wanted to see force differences on
> each atom with different cutoff values. I started varying cutoff from
> 1.0E-8 to 350 Ry (randomly). I did not see any differences in forces. Now I
> wonder, is it expected or something going wrong?
>
> Thank you for your suggestions.
>
> Bharat
>
>
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