[CP2K-user] different version of cp2k different energy

Fabian Ducry fabia... at gmail.com
Tue Jul 28 07:03:01 UTC 2020

Hi Xin,

Have you tried to run both input files with the same version of cp2k? That 
would be the easiest test whether there is a problem or not. 
The two input files are quite different in fact: You are using two 
exchange-correlation functionals: one has a VDW correction while the other 
does not. So you cannot expect to get the same energy, not even similar 


On Tuesday, 28 July 2020 01:22:29 UTC+2, Xin Wei wrote:
> Hi Everyone, 
> I did the geometry optimization using similar input files for the same 
> structure but different versions of cp2k --cp2k6.1 and cp2k7.1. (The input 
> files are attached) The final energy calculated is different and the 
> difference is -339.071 KJ/mol. I am wondering what caused this difference. 
> Are different versions of cp2k using different reference energy? If so, may 
> I know what is the reference energy? 
> Thanks a lot!
> Xin
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