[DFTB-Plus-User] (no subject)

[veerpal kaur dhiman]

Dear Sir,

When i turned SCC on, geometry did not converge...
Sir i used the "As-S", "S-As" and "As-As" slater koster files from
"hyb-0-1" parameter set  and "S-S" file from "3ob-2-1" parameter set. Can
you please explain how SCC depends on parameters?

Thanks
Veerpal Kaur.

On Mon, Jan 19, 2015 at 5:51 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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