[DFTB-Plus-User] Maximum angular momentum for phosphorus in 3ob

[Bálint Aradi]

Dear José,

that's an unfortunate mistake on the website, than you very much for
spotting it. As written in the README comming with the SK-set and also
in the documentation of the P-P.skf file, the phosphorous must be always
used with d-electrons switched on. I've corrected it also on the website
now.

As to your question, whether it is allowed to change the maximal angular
momentum: No, usually you should not change it, but use the documented
one. If you change it, the Hamiltonian changes, and the necessary
repulsive may then be an other one as the one tabulated in the SK-files.
Also, you may get artifacts, if you use an angular momentum, for which
no integralse were tabulated.

  Best regards,

  Bálint

Ps. We are working on an new SK-file format, where which users will not
have to specify those technical details, but they will be contained in
the SK-files.

-- 
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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