[CP2K-user] [CP2K:16588] Re: specification in the NMR example

Marcella Iannuzzi marci.akira at gmail.com
Mon Feb 14 11:57:44 UTC 2022

Dear Victor

The iterations you are pointing to are those for the localisation of the 
There is a keyword in the localisation section to  control the convergence. 

The Lebedev grids can be adapted for each kind individually. 
The optimal number of points in general depends on the maximum angular 
momentum in the basis set.
 100/200 are good values, you can easily check whether anything changes 
using larger values.


On Sunday, February 13, 2022 at 9:11:37 PM UTC+1 volk... at gmail.com wrote:

> Dear Dr. Iannuzzi:
> good morning.
> I wish to ask you two questions concerning your introduction to NMR under 
> cp2k
> https://www.cp2k.org/_media/events:2015_cecam_tutorial:iannuzzi_spectroscopy_b.pdf
> 1) In your example, Iteration Tolerance for spin 1 converged in 698 
> iterations
> 100 0.2560E-01
> ....
> 600 0.3288E-03
> *Is it possible to instruct cp2k not to search for convergence better than 
> 0.1E-03?*
> 2) In your example, you define
> *May the Grid numbers be different for other atoms?*
> *If so, are there any rules to anticipate optimal numbers?*
> I would be thankful if you comment.
> Best regards,
> Victor

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