[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation

[Yuvam Bhateja]

Can someone please take a look at this?

I'll be highly glad.

Regards
Yuvam Bhateja

---------- Forwarded message ---------
From: Yuvam Bhateja <yuvamb16 at gmail.com>
Date: Fri, 28 Aug 2020, 1:04 pm
Subject: [QE-user] Need of a dipole correction for a surface calculation
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>


Hello everyone,

I am new in the DFT and QE community and still learning.
I want to know if I need a dipole correction for my heterostructure.

I have a graphene sheet layered over my Cr2O3 unit cell with 10A of vacuum
on top.
I am aware that usually dipole correction is needed for slab calculation
where there should be vacuum on both sides of the slab and if the potential
isn't flat.

But my system has vacuum only on one side and the bottom layer is fixed to
replicate bulk structure.
Can I use dipole correction in my system? and what should be the value for
parameters like emaxpos, edir and eopreg?

I am attaching my input file.

Please can someone help me over this?

Regards
Yuvam Bhateja
Bachelor of Technology
E&Tc
IIEST Shibpur
India
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