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
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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.bru...@uni-leipzig.de
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