[CP2K-user] [CP2K:19476] Facing Shake convergence issue during the blue moon simulation in cp2k.

subhadeep banerjee cy16d038 cy16d038 at smail.iitm.ac.in
Mon Nov 6 13:41:55 UTC 2023


Hello,
I am currently running a blue moon simulation in cp2k, where I am getting 
an error about Shake convergence. The actual error printed as follows.
[image: Screenshot from 2023-11-06 19-08-37.png]
 I tried with the variation of 'SHAKE_TOLERANCE' and also 'TIMESTEP', 
taking suggestions from the internet. But this issue is not solved yet. If 
anyone has any idea to solve this issue, please help me.

Thanks,
Subhadeep

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