[Wien] Calculation of surface state using lmbj potential with SO coupling.

[Laurence Marks]

Do you know that your surface model is correct? Is it stoichiometric, a
metal, and are the two surfaces the same or different? Is there a dipole?

Remember GIGO.

---
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Jun 20, 2023, 12:02 Burhan Ahmed <burhan.ahmed at aus.ac.in> wrote:

> Yes,
>
>    1. I have optimized the bulk cell (with PBE) without so or mbj
>    2. The slab is constructed from the optimized cell. I have generated a
>    supercell 1x1x2 with a vacuum of 40ang and from that a slab of 6ql
>    (quintuple layers) is generated. The space group then changes from 166-R3m
>    to 164-p3m1 keeping the same hexagonal cell.
>    3. After that I have minimized the internal atomic position
>    (relaxation) using msr1 method as available in wine2k code.
>
>
>
> Now my question is that, I want to calculate the band structure for the
> slab with SO coupling. The steps I have mentioned are the correct one or I
> have to use the DFT-D3 correction. If DFT-D3 is a must one for the
> topological band structure then what modification/new steps required for
> the calculation.
>
>
>
> Regards
>
> Burhan Ahmed
>
> *Research Scholar, AUS *
>
>
>
>
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