[DFTB-Plus-User] Ionic relaxation

kousersummayya at jncasr.ac.in kousersummayya at jncasr.ac.in
Thu Apr 25 10:00:45 CEST 2013

Dear Balint Aradi,

I have changed the MaxAngular Momentum of S to d and repeated the calculation, but still my structure is very distorted and does not match with the relax structure I got using Quantum espresso.

Summayya Kouser,

----- Original Message -----
From: "Bálint Aradi" <balint.aradi at bccms.uni-bremen.de>
To: "User list for DFTB+ related questions" <dftb-plus-user at dftb-plus.info>
Sent: Wednesday, April 24, 2013 8:21:38 PM
Subject: Re: [DFTB-Plus-User] Ionic relaxation

Dear Summayya Kouser,

>     MaxAngularMomentum {
>         Zn  = "d"
>         O = "p"
>         H = "s"
>         S = "p"
>     }

You should set "d" for the maximal anguler momentum of S. You can find
out the shells for a given atom by searching for the word Shell in the
corresponding homonuclear SK-file, e.g.

grep Shells S-S.skf

would give you

<Shells>3s 3p 3d</Shells>

The maximal angular momentum is not really a parameter you can tune or
change, but must be set exactly according to the documented value in the
SK-files. It is only due to historical reasons, that it appears in the
user input...

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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