[CP2K-user] [CP2K:14914] GTH-BLYP pseudopotential for Sn?

[Fangyong Yan]

Building a GTH pseudopotential is nontrivial, because I think Matthias,
Hutter and CP2K developers have to use relativistic quantum chemistry to do
the fitting.

By the way, Matthias, thank you so much for your help in the OLYP
pseudopotential.

Best,

Fangyong



On Tue, Mar 9, 2021 at 11:21 AM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> Hi Tian
>
>
>
> I don’t think there is anything special about these PPs, but nobody has
> yet bothered to create them.
>
>
>
> Matthias
>
>
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Hua
> Tian
> *Gesendet:* Montag, 8. März 2021 14:37
> *An:* cp2k <cp... at googlegroups.com>
> *Betreff:* [CP2K:14899] GTH-BLYP pseudopotential for Sn?
>
>
>
> Dear CP2K developers,
>
>   In the *GTH_POTENTIALS* file, some elements such as Sn (as well as Nb,
> Hf, etc) do not have GTH-BLYP pseudopotentials. I was wondering if there
> was something wrong when you generated the GTH-BLYP pseudopotentials for
> these elements?
>
> Sincerely,
>
> Tian Hua
>
> --
> 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/c6bc9a42-c71c-4d84-b934-16f1ff9a06d6n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/c6bc9a42-c71c-4d84-b934-16f1ff9a06d6n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> --
> 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/7cfa7fd24af8480cb5f0bb6ec5a5220a%40psi.ch
> <https://groups.google.com/d/msgid/cp2k/7cfa7fd24af8480cb5f0bb6ec5a5220a%40psi.ch?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210309/8ca721f7/attachment.htm>