[CP2K:9689] Multiplicity for Magnetic properties

Mengjia He mengjiah... at gmail.com
Thu Nov 23 16:41:47 CET 2017


Thank you very much! 

在 2017年11月19日星期日 UTC上午1:10:39,蒋宁写道:
>
> (24*5 *-*16*5)+1
>
>
>
>
>
>
> 在 2017-11-17 22:23:47,"Mengjia He" <mengj... at gmail.com <javascript:>> 
> 写道:
>
> Dear all, 
>
> I'm trying to run MD for ferrihydrite. After setting the spin orbits of 
> Fe(+3) in BS section, I'm confused about MULTIPLICITY part. 
>
> In my system, there're 24*5 single electrons in alpha and 16*5 single electrons 
> in beta. So, may I kindly ask you that the MULTIPLICITY = (24*5*+*16*5)+1 
> or   (24*5 *-*16*5)+1 ?
>
> Cheers,
>
> Mengjia
>
>
>
> -- 
> 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/20171123/15c0df19/attachment.html>


More information about the CP2K-user mailing list