[DFTB-Plus-User] About DFTB Parametrization

[Zhu, Junmian]

Dear Dr. Aradi,

Thank you very much for your quick response!

Junmian Zhu

From: Bálint Aradi<mailto:aradi at uni-bremen.de>
Sent: Thursday, January 16, 2020 11:21 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de<mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] About DFTB Parametrization

Dear Junmian,

> Currently I modified the Au-Au.skf file in the ‘auorg’ parameter set,
> and change the p orbital energy to 0.00001 Ha on the second line. Is
> there anything else also needs to be changed? Or is it necessary to
> regenerate the entire integral table?

No, you did already what is needed to do. The parameters do not have to
be regenerated as everything else should remain the same.

  Best regards,

  Bálint


--
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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