[CP2K-user] [CP2K:16779] CP2k error in PW_DFT section

[Jürg Hutter]

Hi

there is no spin-orbit coupling for the GPW method available.
There is Sirius support in v8.2 (if compiled with the option).

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of LUIS OCTAVIO DE ARAUJO <luisaraujo at alunos.utfpr.edu.br>
Sent: Sunday, March 27, 2022 11:05 PM
To: cp2k
Subject: Re: [CP2K:16778] CP2k error in PW_DFT section

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.

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