[QE-users] Relax Calculation anomalous result

[Asad Mahmood]

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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