[QE-users] Convergence in Hexagonal Systems

[Dr. Thomas Brumme]

Dear Anuja Chanana,

I don't think it is the pseudo which gives problems in one case and none
in the other. Looking at the structure I guess that you want to  
simulate an isolated
layer in the hexagonal system, don't you? Otherwise it would make no
sense to have a vacuum of 6 Angstrom. But then, why do you have only
6 Angstrom? And why do you use k-point sampling in a non-periodic direction?
Furthermore, your in-plane k-point sampling is different in both systems which
could explain other differences!? If you really want to simulate a 2D
system have a look at the input variable

assume_isolated='2D'

Otherwise, if you don't want to simulate a 2D system, please check your
structures with, e.g., XCrysDen.

Regards

Thomas Brumme


Zitat von Anuja Chanana <anujachanana26 at gmail.com>:

> Hello all,
> I am trying to converge a hexagonal and cubic system of BN. The cubic
> system shows a convergence while the hexagonal system doesn't, though the
> parameters are the same. I guess there might be some issue in the Nitrogen
> pseudopotential. Can you please look into the issue?
> PFA the input files for both the systems.
>
>
>
> Thanks and Regards
> Dr. Anuja Chanana
>
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de