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

[shamik chakrabarti]

I want to simulate Li intercalation voltage in SnS2. But for that I need to
simulate pristine SnS2 properly....

On Tue, Jan 28, 2020, 19:46 Laurence Marks <laurence.marks at gmail.com> wrote:

> 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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