[DFTB-Plus-User] (no subject)
Bálint Aradi
aradi at uni-bremen.de
Mon Jan 19 13:21:19 CET 2015
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/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 819 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150119/dc16786e/attachment.sig>
More information about the DFTB-Plus-User
mailing list