CP2K parameters change in input file when simulating a larger box

Matt W mattwa... at gmail.com
Wed Jul 12 20:24:06 UTC 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).


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
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