[CP2K:7812] spin-orbit coupling

wei... at gmail.com wei... at gmail.com
Wed Jun 15 19:25:25 CEST 2016


Hi Professor Hutter,
Thanks for your kind reply!
Best
Wei

On Monday, May 30, 2016 at 3:52:56 AM UTC-4, jgh wrote:
>
> Hi 
>
> there is no spin orbit coupling available in CP2K. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: wei... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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