[Pw_forum] How to create Vacuum

大谷実 minoru.otani at aist.go.jp
Mon Jul 24 05:41:44 CEST 2017

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 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<mailto: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.
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