[CP2K-user] [CP2K:14712] Re: Fixed atoms moving

[Lenard Carroll]

I see. So is the input I'm using affecting what the XYZ file produces? I
mean my job run successfully and that's the file I got.

On Mon, Feb 8, 2021 at 1:11 PM Rizwan Nabi <rizwan... at gmail.com> wrote:

> Hi Lenard,
> Your GOLD_GEO_OPT-pos-1 does not show any changes in the atomic position
> as there no geometry optimization steps done in your case. It should show a
> number of steps.
>
> Regards
> Rizwan
>
> -------
> Dr Rizwan Nabi
> Research Associate
> Department of Chemistry, The University of Manchester
> Oxford Road, Manchester, M13 9PL, United Kingdom
> t: +44 (0)742 447 4940
> e: rizwa... at manchester.ac.uk
>
>
> On Mon, Feb 8, 2021 at 10:23 AM ASSIDUO Network <lenardc... at gmail.com>
> wrote:
>
>> I can't seem to upload the output file, so if requested I will paste the
>> output manually.
>>
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