[QE-users] Relax Calculation anomalous result

[Asad Mahmood]

Dear Thomas,
I did not include dipole correction. In fact I never heard about it and new
2D cutoff technique.


Asad Mahmood,
Physics Department
Quaid e Azam University,
Islamabad, Pakistan
On Mon, Sep 17, 2018, 2:02 PM Thomas Brumme <thomas.brumme at uni-leipzig.de>
wrote:

> Hi Asad,
>
> did you consider to include a dipole correction? Or maybe using the new 2D
> cutoff technique?
> I think that this might be important for a 2D system in which you only
> hydrogenated one side.
>
> Regards
>
> Thomas
>
> P.S.: Please add your affiliation as also stated in the Posting Guidelines
> (http://www.quantum-espresso.org/forum#1.0)
>
> On 09/17/18 09:49, Asad Mahmood wrote:
>
> Hi,
>
> I did relax calculation for monolayer Germanene (honeycomb) with about 20
> angstrom vacuum between two layers. I did it for single sided
> hydrogenation. Final relaxed coordinates gave me different values of Ge-H
> bond length. One was 1.49 angstrom while other was 1.52 angstrom. Buckling
> length also decreased, while it should not decrease according to previous
> literature.
> Is there any error?
>
> Asad
>
>
> _______________________________________________
> users mailing listusers at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> --
> 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
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180917/46128b45/attachment.html>