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

[fa...@gmail.com]

Dear Lenard,

Maybe the geometry optimization is already converged? Without seeing the 
output its difficult to judge (if you change the file type to .txt you 
should be able to upload it).

Cheers,
Fabian

On Monday, 8 February 2021 at 12:17:58 UTC+1 ASSIDUO Network wrote:

> 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 <riz... 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: ri... at manchester.ac.uk
>>
>>
>> On Mon, Feb 8, 2021 at 10:23 AM ASSIDUO Network <len... 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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