[CP2K-user] [CP2K:16846] Question on DFT-D3 vdw corrections

[Alex Brown]

Dear Cp2k experts,

I have a question around DFT-D3 VDW correction in cp2k. How do we set the 
parameter *R_CUTOFF 
<https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#R_CUTOFF>*
?  

I started with 7.5 angstroms (half of my cell size), but I observed 
energies change by 5 Kj/mol when I increase the cutoff to 10 angstroms. Can 
someone explain me please how to choose this parameter properly to get 
reliable results?

Please find attached my input and topology file.

Thanks,
Alex

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/58a36afe-6cd5-4aad-b35e-0fc828b93407n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220412/965ea84b/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: topol.xyz
Type: chemical/x-xyz
Size: 6048 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220412/965ea84b/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ener.inp
Type: chemical/x-gamess-input
Size: 2047 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220412/965ea84b/attachment-0001.inp>