Fixed atoms moving

[ASSIDUO Network]

Hi there. I am trying to perform a geometry optimization on six slabs of Au (111), specifically keep the bottom 3 layers fixed. Unfortunately, the X and Y positions of the atoms are still moving and that's simply just not what I want. I have included the input and XYZ file. Do you have any advice on how to fix this?

Kind regards,
Lenard  

[ASSIDUO Network]

I can't seem to upload the output file, so if requested I will paste the output manually.

[Rizwan Nabi]

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...@manchester.ac.uk

On Mon, Feb 8, 2021 at 10:23 AM ASSIDUO Network <lenardc...@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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[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.

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[fabia...@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

[ASSIDUO Network]

I have included the output file below.

[fabia...@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

[ASSIDUO Network]

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