[QE-users] Relax Calculation anomalous result

[Thomas Brumme]

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

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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
>
>
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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

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