[DFTB-Plus-User] As2S3 optimization

[veerpal kaur dhiman]

Dear Sir ,
Thanks for Your kind reply .
But Sir for sulphur (S) electronic configuration is 1s2 2s2 2p6 3s2 3p4
then should i still take 'd' for max ang momentum of S??

Thanks
Veerpal

On Wed, Feb 11, 2015 at 2:23 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Veerpal Kaur,
>
> >   MaxAngularMomentum {
> >     As = "p"
> >     S = "p"
> >   }
>
> In case you are using the hyb set for your system, the
> MaxAngularMomentum setting is wrong. The documentation part in As-As.skf
> says
>
>  <Shells>4s 4p 3d</Shells>
>
> thererfore, the max. angular momentum is "d" in that case. Similar for
> S-S.skf (from mio)
>
> <Shells>3s 3p 3d</Shells>
>
> the max. angular momentum here is also "d". Please note, that this is
> not an adjustable parameter or anything alike, it has to be set exactly
> as in the documentation. (It is only for historical reasons, that the
> sk-table does not contain this information on its own.)
>
>   Best regards,
>
>   Bálint
>
>
> Ps. Please consider to use a proper subject in your emails to the list
> (instead of an empty one), as it makes browsing the mailing list topics
> in the archive easier.
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
>
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