[Pw_forum] How to create Vacuum

[Rajesh]

Dear Otani,
I have used a proper supercell with lattice constant near to the
experimental value. Is the method only for charged surfaces? Also, when I
applied pbc with esm, I got good results. The problem is only with bc1
boundary condition.

Thank you

Rajesh

On Mon, Jul 24, 2017 at 9:11 AM, 大谷実 <minoru.otani at aist.go.jp> wrote:

> Hi Rajesh,
>
> I could not find a problem from your email. But the most probable error is
> the position of atoms. You need to carefully prepare the input file for the
> spacial arrangement of the unit cell and atoms. Please look at the original
> paper (Fig.1 in PRB 73, 115407 (2006)). As you can see, the center of mass
> of the slab should locate around the origin (z=0).
>
> Best regards,
> Minoru
>
> ------------------------------------------------------------
> --------------------------------------------
> Minoru Otani
> National Institute of Advanced Industrial Science and Technology
> Research Centre for Computational Design of Advanced Functional Materials
> email : minoru.otani at aist.go.jp
> ------------------------------------------------------------
> ---------------------------------------------
>
> On Jul 24, 2017, at 11:40, Rajesh <creativeidleminds at gmail.com> wrote:
>
> Dear Users
> I am new to qe. I would like to study a 2D material, graphene, and want to
> introduce vacuum in the direction perpendicular to nanosheet plane. Is esm
> with bc1 boundary conditions is right? I tried with this option but energy
> of the sheet is coming out to be positive which is not possible. Can anyone
> guide me?
>
>
> Thank you.
> Rajesh
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