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

[Marcella Iannuzzi]

Dear Victor

The iterations you are pointing to are those for the localisation of the 
MOS. 
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.

Regards
Marcella

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
> &KIND N
> LEBEDEV_GRID 100
> RADIAL_GRID  200
>
>
> *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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