CP2K parameters change in input file when simulating a larger box
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).
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
> Any suggestions are appreciated. I am simulating under periodic boundary
> Thank you.
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