[CP2K-user] different version of cp2k different energy

[Fabian Ducry]

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 
values.

Best,
Fabian

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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200728/27e17b2b/attachment.htm>