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 <[email protected]> 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 > [email protected]https://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: [email protected] > >
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
