<div>The output nicely shows that the atoms 13 to 24 have not moved. At the very beginning cp2k prints the coordinates:</div><div><br></div><div> 13 1 Au 79 0.000000 0.000000 4.817700 11.00 196.9666<br> 14 1 Au 79 1.475065 2.554888 4.817700 11.00 196.9666<br> 15 1 Au 79 2.950130 0.000000 4.817700 11.00 196.9666<br> 16 1 Au 79 4.425195 2.554888 4.817700 11.00 196.9666<br> 17 1 Au 79 2.950100 1.703241 2.408700 11.00 196.9666<br> 18 1 Au 79 4.425165 4.258129 2.408700 11.00 196.9666<br> 19 1 Au 79 5.900230 1.703241 2.408700 11.00 196.9666<br> 20 1 Au 79 7.375295 4.258129 2.408700 11.00 196.9666<br> 21 1 Au 79 1.475095 0.851646 0.000000 11.00 196.9666<br> 22 1 Au 79 2.950160 3.406534 0.000000 11.00 196.9666<br> 23 1 Au 79 4.425225 0.851646 0.000000 11.00 196.9666<br> 24 1 Au 79 5.900290 3.406534 0.000000 11.00 196.9666</div><div><br></div><div>This is precisely what you get in
GOLD_GEO_OPT-pos-1.xyz:</div><div><br></div> Au 0.0000000000 0.0000000000 4.8177000000<br> Au 1.4750650000 2.5548875245 4.8177000000<br> Au 2.9501300000 0.0000000000 4.8177000000<br> Au 4.4251950000 2.5548875245 4.8177000000<br> Au 2.9501004987 1.7032413171 2.4087000000<br> Au 4.4251654987 4.2581288415 2.4087000000<br> Au 5.9002304987 1.7032413171 2.4087000000<br> Au 7.3752954987 4.2581288415 2.4087000000<br> Au 1.4750945013 0.8516462074 0.0000000000<br> Au 2.9501595013 3.4065337319 0.0000000000<br> Au 4.4252245013 0.8516462074 0.0000000000<br><div> Au 5.9002895013 3.4065337319 0.0000000000</div><div><br></div><div>Cheers,</div><div>Fabian<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 8 February 2021 at 14:02:02 UTC+1 ASSIDUO Network wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">I have included the output file below.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 8, 2021 at 2:50:42 PM UTC+2 <a href data-email-masked rel="nofollow">fa...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Lenard,</div><div><br></div><div>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).</div><div><br></div><div>Cheers,</div><div>Fabian<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 8 February 2021 at 12:17:58 UTC+1 ASSIDUO Network wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">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.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 8, 2021 at 1:11 PM Rizwan Nabi <<a rel="nofollow">riz...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-size:small">Hi Lenard,</div><div class="gmail_default" style="font-size:small">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. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Regards</div><div class="gmail_default" style="font-size:small">Rizwan</div><div class="gmail_default" style="font-size:small"><br></div><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><div><div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">-------</span></div><div style="margin:0px;padding:0px;border:0px;font-stretch:inherit;font-size:12pt;line-height:inherit;font-family:Calibri,Arial,Helvetica,sans-serif;vertical-align:baseline;color:rgb(0,0,0)"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">Dr Rizwan Nabi</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">Research Associate</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">Department of Chemistry, The University of Manchester</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">Oxford Road, Manchester, M13 9PL, United Kingdom</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">t: +44 (0)742 447 4940</span><br style="color:rgb(32,31,30);font-size:15px"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;font-size:15px;line-height:inherit;font-family:"Times New Roman",Times,serif;vertical-align:baseline;color:rgb(32,31,30)">e: <a rel="nofollow">ri...@manchester.ac.uk</a></span></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 8, 2021 at 10:23 AM ASSIDUO Network <<a rel="nofollow">len...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I can't seem to upload the output file, so if requested I will paste the output manually.
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