[CP2K-user] [CP2K:14763] Re: XC_GRID questions

[Lucas Lodeiro]

Dear Marcella,

Could you give a little insight about the "names" used into the paper and
the manual?

In the paper the names used are: D⁶(S⁶)⁻¹ , D⁶ , S⁵⁰-D⁶(S⁶)⁻¹ and S¹⁰-D⁶.
Compared with the manual names are they: Spline2, NN6, NN50 and NN10
respectively?

Regards - Lucas Lodeiro

El vie, 12 feb 2021 a las 11:17, Marcella Iannuzzi (<marci... at gmail.com>)
escribió:

> Hello Joe,
>
> you can find some explanation, for instance, in this paper
> VandeVondele, J. *et al.* Quickstep: Fast and accurate density functional
> calculations using a mixed Gaussian and plane waves approach. *Comput
> Phys Commun* *167*, 103–128 (2005).
>
> regards
> Marcella
>
>
> On Thursday, February 11, 2021 at 1:41:41 PM UTC+1 mdsi... at gmail.com
> wrote:
>
>> Hello,
>>
>> Can someone give me some information on the XC_GRID section?
>>
>> What are the XC_DERIV and XC_SMOOTH_RHO used for?
>>
>> Is there any information on these settings?
>>
>> Thanks,
>> Joe
>>
> --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/1c543f58-2cd0-4b4d-96d5-484c776d07f6n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/1c543f58-2cd0-4b4d-96d5-484c776d07f6n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210212/3a824419/attachment.htm>