Spin Orbit Coupling & CP2K 5.1

[Jiajia Yang]

Hello everyone, 

        I want to calculate spin-orbit coupling, but I don't find the related parameters. I want to know can cp2k 5.1 calculate spin orbit coupling and how to calculate SOC with CP2K 5.1?

        Thanks!

 

        Jiajia Yang

        2019.11.16

[hut...@chem.uzh.ch]

Hi

there is no spin-orbit coupling in CP2K (also in newer versions).

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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To: "cp2k" <cp...@googlegroups.com>
From: "Jiajia Yang" <1840490...@gmail.com>
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Date: 11/16/2019 09:16AM
Subject: [CP2K:12498] Spin Orbit Coupling & CP2K 5.1

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[ma455...@gmail.com]

Hi,

I'm wondering is spin-orbit coupling available now in version cp2k/2022.1?

Regards,

Hongyang