<div>Hi Juerg Hutter,</div><div><br></div><div>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?<br></div><div><br></div><div>Thanks.<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Em segunda-feira, 21 de março de 2022 às 08:34:21 UTC-3, jgh escreveu:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>which version of CP2K are you using and was it compiled with SIRIUS support?
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of LUIS OCTAVIO DE ARAUJO <<a href data-email-masked rel="nofollow">luisa...@alunos.utfpr.edu.br</a>>
<br>Sent: Friday, March 18, 2022 7:33 PM
<br>To: cp2k
<br>Subject: [CP2K:16737] CP2k error in PW_DFT section
<br>
<br>Hi everyone,
<br>
<br>I got an error when trying to use cp2k.psmp. The message  "unknown subsection PARAMETERS of section PW_DFT " is found when I used:
<br>
<br>&FORCE_EVAL
<br> &PW_DFT
<br> &PARAMETERS
<br>   CORE_RELATIVITY DIRAC
<br>   SO_CORRECTION .TRUE.
<br> &END PARAMETERS
<br> &END PW_DFT
<br>&END FORCE_EVAL
<br>
<br>Can I correct this?
<br>
<br>Thanks.
<br>
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<br></blockquote></div>

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