[CP2K-user] Quickstep CUTOFF value for system of liquid water and MTP is too high
raghavs... at gmail.com
Thu Jan 10 10:26:00 CET 2019
I have a system of 25 A^3 with a methyl triphosphate and liquid water, I
did cutoff converging calculation following the procedure of the tutorial
https://www.cp2k.org/howto:converging_cutoff. I'm getting *700 Ry* cutoff
value for converged energy, which I think is too high. For the gas phase
system with 30 A^3 box size (only MTP molecule and one water molecule) the
cutoff value I got was *300 Ry.*
I think the number of plane waves used in vacuum should be more than the
liquid phase then why the cutoff value is higher in case of water. My box
size is smaller for liquid phase though, but still *700 Ry* seems too high.
Could anyone please elaborate on this confusion of cutoff that I have?
I'm using REL_CUTOFF 60 and NGRIDS 4.
Thanks and Regards,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user