[CP2K:7812] spin-orbit coupling

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon May 30 07:52:51 UTC 2016


there is no spin orbit coupling available in CP2K.


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

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: wei... at gmail.com
Sent by: cp... at googlegroups.com
Date: 05/29/2016 02:44PM
Subject: [CP2K:7812] spin-orbit coupling

Hi CP2K users and developers,  Could we choose to include spin-orbit coupling when doing DFT calculations with CP2K, either in a second variational step as WIEN2k, or directly solving the Dirac equation like FPLMTO code?  ThanksWei


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