[CP2K-user] different version of cp2k different energy

Xin Wei goweix... at gmail.com
Tue Jul 28 19:31:24 UTC 2020

Hi Fabian, 

Thank you very much! I didn't notice that one input file doesn't have VDW 
correction before. I tried the same input file for different versions of 
CP2K and the results are close. It's better to include the VDW correction 
in the calculations, right? 


On Tuesday, July 28, 2020 at 3:03:01 AM UTC-4, Fabian Ducry wrote:
> 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
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