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

Matt W mattwa... at gmail.com
Fri Mar 29 15:59:26 UTC 2019

The MOLOPT basis sets are extremely expensive with Hartree-Fock exchange. 
You may want to use the Auxiliary Density Matrix Method. Some exercises here 

On Thursday, March 28, 2019 at 5:25:22 PM UTC, Gerard pareras niell wrote:
> 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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