CP2K parameters change in input file when simulating a larger box

bharat bharats... at gmail.com
Wed Jul 12 17:13:06 UTC 2017

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 

Thank you.


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