[CP2K-user] [CP2K:11494] B3LYP Calculation gets stuck with no apparent error

[Gerard pareras niell]

Dear Juerg,

Thank you for your message.

I've tried different stress tensor inputs, however the problem was 
persisting.
It seems the error was due to the MOLOPT basis sets.

Thank you again for your help.

Best,
Gerard

El viernes, 29 de marzo de 2019, 12:18:37 (UTC), jgh escribió:
>
> Hi 
>
> might be a problem with calculating the stress tensor (very expensive) 
> for a single molecule. Also the gradient will be 4x more expensive than 
> your first SCF step. 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
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> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Gerard pareras niell" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 03/28/2019 06:25PM 
> Subject: [CP2K:11494] B3LYP Calculation gets stuck with no apparent error 
>
> Dear colleagues, 
>
> 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. 
>
> Please find attached below a folder with: input, output, geometry and 
> submission scrip. 
>
> Any help would be really appreciated. 
>
> Thank you. 
>
> Best regards, 
> Gerard   
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> [attachment "Test.tar.gz" removed by Jürg Hutter/at/UZH] 
>
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