<div dir="ltr"><div>Dear Juerg,</div><div><br></div><div>Thank you for your message.</div><div><br></div><div>I've tried different stress tensor inputs, however the problem was persisting.</div><div>It seems the error was due to the MOLOPT basis sets.</div><div><br></div><div>Thank you again for your help.</div><div><br></div><div>Best,</div><div>Gerard</div><div><br>El viernes, 29 de marzo de 2019, 12:18:37 (UTC), jgh  escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>might be a problem with calculating the stress tensor (very expensive)
<br>for a single molecule. Also the gradient will be 4x more expensive than
<br>your first SCF step.
<br>
<br>Juerg
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<br>From: "Gerard pareras niell" 
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<br>Date: 03/28/2019 06:25PM
<br>Subject: [CP2K:11494] B3LYP Calculation gets stuck with no apparent error
<br>
<br>Dear colleagues,
<br>
<br>I'm running GEO_OPT calculations with B3LYP, however the job gets stuck after 10 min running and doesn't output anything, including any error messages. I have been able to optimize the same system using PBE with no issues, so the geometry seems to be alright. I am not sure which could be the error, I was thinking it could be related with the memory required for HF part.
<br>
<br>Please find attached below a folder with: input, output, geometry and submission scrip.
<br>
<br>Any help would be really appreciated.
<br>
<br>Thank you.
<br>
<br>Best regards,
<br>Gerard  
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<br> 
<br>
<br>[attachment "Test.tar.gz" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div>