[CP2K-user] [CP2K:12498] Spin Orbit Coupling & CP2K 5.1

[hut... at 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... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Jiajia Yang" <1840490... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 11/16/2019 09:16AM
Subject: [CP2K:12498] Spin Orbit Coupling  & CP2K 5.1

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

  
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