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

[ignacio lizana]

Hi Yuvan Bhateja:

I am a new QE user too, but this tutorial video helped me with a similar
problem (Dipole moment correction in a supercell). Links are attached:

Part 1: https://www.youtube.com/watch?v=QzmX5P_lNXY
Part 2: https://www.youtube.com/watch?v=ES4kAK4jLfQ

I hope this helps you.

Regards

El sáb., 29 ago. 2020 a las 11:02, Yuvam Bhateja (<yuvamb16 at gmail.com>)
escribió:

> 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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