[CP2K-user] Thanks

[ASSIDUO Network]

Sorry Fabian, I converted cartesian coordinates to fractional coordinates 
incorrectly. Everything makes sense now. Thanks man. I really appreciate it.

On Monday, February 8, 2021 at 3:25:59 PM UTC+2 fa... at gmail.com wrote:

> 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 
> <(817)%20700-0000>
>  Au         1.4750650000        2.5548875245        4.8177000000 
> <(817)%20700-0000>
>  Au         2.9501300000        0.0000000000        4.8177000000 
> <(817)%20700-0000>
>  Au         4.4251950000        2.5548875245        4.8177000000 
> <(817)%20700-0000>
>  Au         2.9501004987        1.7032413171 <(703)%20241-3171>        2.
> 4087000000 <(408)%20700-0000>
>  Au         4.4251654987        4.2581288415        2.4087000000 
> <(408)%20700-0000>
>  Au         5.9002304987 <(900)%20230-4987>        1.7032413171 
> <(703)%20241-3171>        2.4087000000 <(408)%20700-0000>
>  Au         7.3752954987        4.2581288415        2.4087000000 
> <(408)%20700-0000>
>  Au         1.4750945013        0.8516462074        0.0000000000
>  Au         2.9501595013        3.4065337319 <(406)%20533-7319>        
> 0.0000000000
>  Au         4.4252245013 <(425)%20224-5013>        0.8516462074        
> 0.0000000000
>  Au         5.9002895013 <(900)%20289-5013>        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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>>>>>>
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>>>>> <https://groups.google.com/d/msgid/cp2k/CAFme2NSmX%2B-ZCDQ6vNJLRkT%3Dg0z96kh%3D%2Bsdom7DVL2AU__Osow%40mail.gmail.com?utm_medium=email&utm_source=footer>
>>>>> .
>>>>>
>>>>
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