[CP2K-user] Convergence with CUTOFF

coko312 cok... at gmail.com
Mon Jan 27 08:02:14 UTC 2020

Dear all,

I am a cp2k-DFT beginner so the answer to this question may seem obvious to 
you, but it would help me a lot!

I try to converge the total energy of a single Na+ ion as a function of the 
energy CUTOFF, but the convergence is very slow and even using 900 Ry is 
not fully satisfactory for what I want to do. Even with no experience with 
this system, I would not expect the computation to last several hours on a 
single processor for only 1 atom. I have attached my input-output files. 
What should I modify to be able to use a more reasonable CUTOFF? 

NB : the computation is non-periodic because I would like, next, to add 
more atoms around to compute interaction energies between these little 
"clusters" and various types of molecules.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200127/ca926ce2/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LTA4A.inp
Type: chemical/x-gamess-input
Size: 1533 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200127/ca926ce2/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: LTA4A.out
Type: application/octet-stream
Size: 22872 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200127/ca926ce2/attachment.obj>

More information about the CP2K-user mailing list