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

Gerard pareras niell gpar... at gmail.com
Thu Mar 28 17:25:22 UTC 2019

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,
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