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

[Laurence Marks]

An important point Peter pointed out to me some years ago.

Remember that electrons are dumb. They go where they want; we think about
them as s,p,d etc. I suspect that your Sn d-states should be semi-core
(-1.5Ryd) and largely uneffected by +U

What you (and perhaps your cited paper) are probably really doing is
changing the tails of the S states that reach into the Sn RMT. These have
the symmetry of d-states, so are counted as such and "see" the Hubbard
term. This is not really correct physics, more a fudge to avoid have too
much covalency.

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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>>
>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=SIzNJ8SCoOK36MOMLf8xb01v7QQ9LleWEu5C-yIOVUs&s=mBm3FBO9lfjzZbqAsqX0bzJJwxtVTbYiarbHKo0zFYM&e=
>>> SEARCH the MAILING-LIST at:
>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=SIzNJ8SCoOK36MOMLf8xb01v7QQ9LleWEu5C-yIOVUs&s=PhRj2NuBCcAx1g6I1CXK9bska5vBg7-KKz2aV8DxR6U&e=
>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pMgcf-lFISfKWN78azpiq4bxRQrEuWAN7bV4gMuckJg&s=A7RL8ZaevZNIlxeUZep8_W-r9QzdRoxWeAh1V5V-Bjk&e=>
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pMgcf-lFISfKWN78azpiq4bxRQrEuWAN7bV4gMuckJg&s=2haq4drTXoq0qD9xIAS2EcBreoz5j9l_XHUu4XDro0A&e=>
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pMgcf-lFISfKWN78azpiq4bxRQrEuWAN7bV4gMuckJg&s=A7RL8ZaevZNIlxeUZep8_W-r9QzdRoxWeAh1V5V-Bjk&e=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=pMgcf-lFISfKWN78azpiq4bxRQrEuWAN7bV4gMuckJg&s=2haq4drTXoq0qD9xIAS2EcBreoz5j9l_XHUu4XDro0A&e=
>


-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200128/27fe78f8/attachment-0001.html>