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

Gerard pareras niell gpar... at gmail.com
Wed Apr 3 11:53:43 UTC 2019

Dear Matt, 

Thank you for your advice.

I used the Auxiliary Density Matrix Method and it worked. 
The job ran perfectly and the output was writing as usual. 

Thank you so much for your kind help.


El viernes, 29 de marzo de 2019, 15:59:26 (UTC), Matt W escribió:
> The MOLOPT basis sets are extremely expensive with Hartree-Fock exchange. 
> You may want to use the Auxiliary Density Matrix Method. Some exercises 
> here <https://www.cp2k.org/exercises:2016_summer_school:hfx>. 
> 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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