[CP2K-user] [CP2K:16778] CP2k error in PW_DFT section

[LUIS OCTAVIO DE ARAUJO]

Hi Juerg Hutter,

I'm using version 8.2 of cp2k. Is there support for SIRIUS in this? Is it 
possible to run calculations with spin-orbit coupling in cp2k > 8.2 (e.g. 
9.1) with GPW method, without SIRIUS?

Thanks.

Em segunda-feira, 21 de março de 2022 às 08:34:21 UTC-3, jgh escreveu:

> Hi
>
> which version of CP2K are you using and was it compiled with SIRIUS 
> support?
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of LUIS 
> OCTAVIO DE ARAUJO <luisa... at alunos.utfpr.edu.br>
> Sent: Friday, March 18, 2022 7:33 PM
> To: cp2k
> Subject: [CP2K:16737] CP2k error in PW_DFT section
>
> Hi everyone,
>
> I got an error when trying to use cp2k.psmp. The message "unknown 
> subsection PARAMETERS of section PW_DFT " is found when I used:
>
> &FORCE_EVAL
> &PW_DFT
> &PARAMETERS
> CORE_RELATIVITY DIRAC
> SO_CORRECTION .TRUE.
> &END PARAMETERS
> &END PW_DFT
> &END FORCE_EVAL
>
> Can I correct this?
>
> Thanks.
>
> --
> 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 cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/d1d16d08-e4ba-4a82-91ea-6b7b8f73c9a8n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/d1d16d08-e4ba-4a82-91ea-6b7b8f73c9a8n%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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d84442d5-c919-4047-ae1d-b2bb1234fcefn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220327/95fd9525/attachment.htm>