CP2K parameters change in input file when simulating a larger box

Matt W mattwa... at gmail.com
Wed Jul 12 22:24:06 CEST 2017


Opinions may vary, but I'd keep the cutoff the same - it essentially 
defines a functional, and only makes sense to compare like with like.

I can't think of anything else that needs to be changed as you alter the 
box size (in  DFT calculation).

Matt

On Wednesday, July 12, 2017 at 7:13:06 PM UTC+2, bharat wrote:
>
> Hello everyone,
>
> If we were to test the box size whether it is enough or not, what CP2K 
> parameters should change keeping other parameters same. I am thinking of 
> Coulomb CUTOFF (which is usually half of the box)  and BOX size. I would 
> like to compare properties such as heat of vaporization and dipole moments. 
>
> Is there any other parameters I should change while simulating a larger 
> box?
>
> Any suggestions are appreciated. I am simulating under periodic boundary 
> conditions.
>
> Thank you.
>
> Bharat
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170712/86f377c1/attachment.html>


More information about the CP2K-user mailing list