[DFTB-Plus-User] (no subject)

[Bálint Aradi]

Dear Veerpal Kaur

> 1. Is my program is correct or not?

It depends. You are using SCC = No. Not sure, which parametrization set
you use, but most of them are SCC parameters. In that case, you should
turn SCC on.

> 2. Is it necessary to give LatticeOpt=Yes and FixAngles =Yes in driver
> of the program?

Only, if you intend to optimize with fixed angles. If your structure has
constraints on the angles (e.g. orthorombic), it is a good idea to set
FixAngles to yes.

> 4. Are the  given k points correct?

You should always test it. (Not just with DFTB+, but with any other
code/method). Make your k-point set bigger and observer, whether the
observables (energy, forces, etc.) change significantly.

  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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