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

[fa...@gmail.com]

The output nicely shows that the atoms 13 to 24 have not moved. At the very 
beginning cp2k prints the coordinates:

      13     1 Au  79    0.000000    0.000000    4.817700     11.00     
196.9666
      14     1 Au  79    1.475065    2.554888    4.817700     11.00     
196.9666
      15     1 Au  79    2.950130    0.000000    4.817700     11.00     
196.9666
      16     1 Au  79    4.425195    2.554888    4.817700     11.00     
196.9666
      17     1 Au  79    2.950100    1.703241    2.408700     11.00     
196.9666
      18     1 Au  79    4.425165    4.258129    2.408700     11.00     
196.9666
      19     1 Au  79    5.900230    1.703241    2.408700     11.00     
196.9666
      20     1 Au  79    7.375295    4.258129    2.408700     11.00     
196.9666
      21     1 Au  79    1.475095    0.851646    0.000000     11.00     
196.9666
      22     1 Au  79    2.950160    3.406534    0.000000     11.00     
196.9666
      23     1 Au  79    4.425225    0.851646    0.000000     11.00     
196.9666
      24     1 Au  79    5.900290    3.406534    0.000000     11.00     
196.9666

This is precisely what you get in GOLD_GEO_OPT-pos-1.xyz:

 Au         0.0000000000        0.0000000000        4.8177000000
 Au         1.4750650000        2.5548875245        4.8177000000
 Au         2.9501300000        0.0000000000        4.8177000000
 Au         4.4251950000        2.5548875245        4.8177000000
 Au         2.9501004987        1.7032413171        2.4087000000
 Au         4.4251654987        4.2581288415        2.4087000000
 Au         5.9002304987        1.7032413171        2.4087000000
 Au         7.3752954987        4.2581288415        2.4087000000
 Au         1.4750945013        0.8516462074        0.0000000000
 Au         2.9501595013        3.4065337319        0.0000000000
 Au         4.4252245013        0.8516462074        0.0000000000
 Au         5.9002895013        3.4065337319        0.0000000000

Cheers,
Fabian
On Monday, 8 February 2021 at 14:02:02 UTC+1 ASSIDUO Network wrote:

> I have included the output file below.
>
> On Monday, February 8, 2021 at 2:50:42 PM UTC+2 fa... at gmail.com wrote:
>
>> 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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