[CP2K-user] [CP2K:20573] The problem of integrated Shake LM results for Slow-growth method (CP2K)

[LY Zhang]

Hi, everyone. Recently, I I am using the Slow-growth method to calculate 
the free energy barrier for benzylation. When integrating the Shake LM 
values, it is Negative. I have  calculated the Ea of the process by NEB 
method, it is about 1.5 eV. I can't find the reason why the integrated 
results is negative. The obtained Shake value, cp2k.inp and structure are 
attached. Looking forward to your reply！！！
[image: Shake-LM.png][image: Structure.png]

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