The problem of integrated Shake LM results for Slow-growth method (CP2K)

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LY Zhang

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Aug 15, 2024, 8:51:53 AM8/15/24

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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！！！