[CP2K-user] [CP2K:17255] Cell optimization too slow

Anjali ganai jk831183 at gmail.com
Thu Jun 30 08:31:33 UTC 2022


Dear All,

I'm trying to run cell optimization for graphene  but the job runs very 
slowly even after 300 steps the cell optimization hasn't completed.
I tried  omitting a few things like PRESSURE_TOLERANCE and EXTERNAL 
_PRESSURE, but was of no help.
My graphene unit cell is cubic and contains two atoms.
It would be of great help if someone suggest me something on what things to 
change in the input file to get the cell optimization done.
(Input files attached)

Regards
Anjali

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