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

Tue Jan 28 16:54:40 CET 2020

N.B., and, as I have said before, use runsp_c which is for spin-polarized
but no net magnetic moment; it is twice as fast as runsp and often more
stable.

On Tue, Jan 28, 2020 at 9:45 AM Laurence Marks <laurence.marks at gmail.com>
wrote:

> I suggest looking into:
>
> a) Whether experimentally this is a direct or indirect band-gap material.
> If it is an indirect gap, what that value is. The number in case.scf2* is
> the "minimum gap", not the sometimes larger direct gap. Trust experiment,
> do not just follow what someone else did.
>
> b) Look at the DOS to see what the HOMO & LUMO states are, not just the
> gap.
>
> c) From b), look at what the +U is doing. Is it pushing the d-bands lower,
> or the S higher? Use some deep core state as a reference (not simply the
> Fermi energy).
>
> d) Try -eece. While it is similar to +U , it is not the same and might
> work better.
>
> e) Try forcing the d-states into the core. For this you would use a larger
> RMT and instead of -6 use ".985" for your case. This will then use dstart
> to handle the tails of the states that are being forced into the core. This
> might work, although you will probably need to add a d linearization energy
> at something like 1.5 Ryd to avoid getting fake d-states (and ghostbands).
> This is somewhat advanced.
>
> On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti <
> shamik15041981 at gmail.com> wrote:
>
>> 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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>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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