[Wien] Ghost band error in SnS2 continued....

[Laurence Marks]

Reducing the RMT by 30% is somewhat large.

The key question is what are you trying to do? Reproducing a result with
Vasp is not good science if that is your purpose. Without that information
I doubt that anyone can provide useful advice

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 28, 2020, 08:11 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

>
> Dear  Professor Laurence and wien2k users,
>
>                                       with reference to my earlier mail on
> SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and
> corresponding band gap. The details are as follows;
>
> U = 7 eV      RMT reduction 6%     Band gap = 1.460 eV
> U = 8 eV      RMT reduction 15%    Band gap= 1.475 eV
> U= 9 eV       RMT reduction 30%    Band gap = 1.512 eV
>
> I have not able to reproduce the band gap ~ 2.1 eV as computed
> earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
> whether 30% reduction of RMT  is acceptable???
>
> Looking forward to further guidance from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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