[DFTB-Plus-User] As2S3 optimization

[Bálint Aradi]

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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