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

[Victor Volkov]

Dear Marcella
thank you very much for the kind reply.
:-)
With best regards,
Victor

On Mon, Feb 14, 2022 at 2:57 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

>
>
> 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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