[CP2K-user] Error in diagonalization

Subhadip Banerjee tutanban... at gmail.com
Fri Nov 20 10:51:25 UTC 2020

Dear all,
I'm new to cp2k program ( version 5.1) and was trying to do a NPT 
simulation for 3 ps of a system after doing the classical part first. After 
running for few steps, I'm always getting 'error in diagonalization' 
notification. I can't find any plausible reason for that after checking the 
input file multiple times. Any help to corrrect the input file is very much 


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