[CP2K-user] [CP2K:21198] CUTOFF and REL_CUTOFF convergence

[Albert Makhmudov]

Dear CP2K community,

Recently I've been working on the CUTOFF and REL_CUTOFF convergence for my 
relatively big system composed of ca. 600 atoms of bulk solvent. To tackle 
this, I followed the handy tutorial provided on the CP2K website. You could 
find the obtained energy values attached as well as the input template. I 
was wondering which values would be more reasonable to use in the future 
calculations. Should I go for the 60 and 850 Ry combination that gives the 
error only in 10^-7 Eh or go even further to 1150 where the error drops 
down to 10^-8?

Your suggestions would be very much appreciated! 


Best,

Albert

-- 
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 visit https://groups.google.com/d/msgid/cp2k/2e046e89-c90a-4764-ada7-3d83c25ef176n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250222/51e22b3c/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cutoff_data
Type: application/octet-stream
Size: 1994 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250222/51e22b3c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rel_cutoff_data
Type: application/octet-stream
Size: 2005 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250222/51e22b3c/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: template
Type: application/octet-stream
Size: 3927 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250222/51e22b3c/attachment-0002.obj>