[CP2K:8478] Spin polarized DFTB

[Luiz Fernando Lopes Oliveira]

In DFTB+ to perform spin polarized  SCC-DFTB it's not available to all 
elements.  See sec 2.4.2 and Appendix D 
here https://www.dftb-plus.info/fileadmin/DFTB-Plus/public/dftb/current/manual.pdf
It seems that to perform spin polarized in CP2K the only thing one needs to 
do is to add the UKS to DFT, is that correct?


On Tuesday, December 13, 2016 at 2:35:42 AM UTC-8, jgh wrote:
>
> Yes 
> -------------------------------------------------------------- 
> 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: Luiz Fernando Lopes Oliveira 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 12/13/2016 02:20AM 
> Subject: [CP2K:8478] Spin polarized DFTB 
>
> I was wondering if spin-polarized DFTB calculations can be done with CP2K. 
>
>
>
> -- 
>
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com <javascript:>. 
>
> To post to this group, send email to cp... at googlegroups.com <javascript:>. 
>
>
> Visit this group at https://groups.google.com/group/cp2k. 
>
> For more options, visit https://groups.google.com/d/optout. 
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170311/07b4df2c/attachment.htm>