B3LYP bulk relaxation exits at first SCF

Miguel Rivera miguel.riv... at gmail.com
Wed Nov 23 14:31:54 CET 2016


Dear cp2k users,

I am encountering a problem when trying to run a hybrid functional 
simulation on bulk molecular crystals using B3LYP. I have tried it with 
several systems and have attached an example with naphthalene. The output 
stops early on at the line:
HFX_MEM_INFO| Est. max. program size before HFX [MB's]:                    
721
And the job is terminated.
I can see that a similar problem was discussed here 
https://groups.google.com/forum/#!profile/cp2k/APn2wQfyLWSBKrglw7aHrNk5tY--gACgUj-wPcyr-CTvMPnPLZvjsw_3G-nFNKQfZI71eJ4MUuyQ/cp2k/mhQ4X9jigks/aPO2cTcYBAAJ 
but could not get the calculation to finish.
Things I have tried:
- Allocating more memory to the job
- Different systems
- Different cutoff radii for the interaction potential
- More or less MAX_MEMORY
- 6-31G* basis sets

Furthermore, the calculation runs well when using PBE instead. Hope I am 
not missing something obvious.

Any help?

Miguel
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