CP2K parameters change in input file when simulating a larger box

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bharat

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Jul 12, 2017, 1:13:06 PM7/12/17
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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

Matt W

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Jul 12, 2017, 4:24:06 PM7/12/17
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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
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