[Wien] Optimization prior to applying HSE06

[shamik chakrabarti]

Dear Prof. Marks,

                    I am replying to all of your comments as below;


On Tue, 19 Oct 2021 at 12:50, Laurence Marks <laurence.marks at gmail.com>
wrote:

> To what extent does the existing literature indicate that, for your
> compound, positions change with full hybrids?
>
  I have used HSE06 for a structure having experimental lattice parameters
& coordinates, however, it showed large forces > 200 mRy/au for some atoms.

>
> To what extent is it relevant for you to use a full hybrid? Of course in
> some cases they are bad!
>
 I have simulated redox potential with both GGA+U & HSE06 for an
experimental structure. With HSE06 we are getting redox potential close to
experimental values.

>
> To what extent do properties you might want to know (such as band gaps)
> depend upon minor lattice parameter changes?
>
My main concern is the redox potential which obviously depends on & can be
found accurately with groud state configuration

>
> How accurate is the experimental data you are comparing to?
>
There are several expt. literature which indicates the same expt. voltage
for the oxide material

>
> Have you searched the non-W2k literature?
>
Yes. In literature, it has been described that we can achieve accurate
redox potential by using HSE06. The link for the same is:
 https://journals.aps.org/prb/pdf/10.1103/PhysRevB.92.115118

>
> Have you searched the list?
> Yes, but have not get any useful information..
> --
> Professor Laurence Marks
> 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, Oct 19, 2021, 1:31 AM shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Wien2k users,
>>
>>                          As we know that atomic coordinates can not be
>> optimized using HSE06, *should we optimize cell shape & coordinates with
>> GGA, prior to applying HSE06 and then use HSE06 for further optimization of
>> lattice parameters?*
>>
>> Any response will be eagerly awaited.
>>
>> Thanks & 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.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!F9qNuZr_PuUFuFoMB5AyaMlX1wk3oEtp-vDOv0uSs-DmQU3DmB7NyvzwIflYsfDQHZPTRA$
>> SEARCH the MAILING-LIST at:
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!F9qNuZr_PuUFuFoMB5AyaMlX1wk3oEtp-vDOv0uSs-DmQU3DmB7NyvzwIflYsfDaY1u9jA$
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211019/dae5c733/attachment.htm>