[DFTB-Plus-User] information of basis functions and confinement potential

[Gao Bin]

Dear Bálint,

Thank you very much for your detailed reply. But may I ask if DFTB+ is going to change to grid based atom code, then everything will be numerical, am I right?

Cheers
Gao
________________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Tuesday, April 14, 2015 5:28 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] information of basis functions and confinement potential

Dear Gao,

> Thank you for your kind reply. I read the XML documentation. I can see there contains the information of exponents and confinement potential, but there is no fitted coefficients for the atomic basis functions, although I can find them at the website of waveplot. Therefore, will the coefficients be added in the SK files later or not?

The coefficients are usually not part of the SK-files. Moreover, we are
going to change to grid based atom code soon, so we will have no STO
coefficients any more. We will, however, then supply the wavefunctions
as additional files.

> Moreover, I found two radii in the tag, for instance <Wavefunction>3.0 3.0 </Wavefunction>. May I ask what it means?

Sure, compression for s and p. For some atoms it makes sense to compress
different angular momenta differently.

  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/