[Wien] Optimization prior to applying HSE06

[Laurence Marks]

Unlined:

On Tue, Oct 19, 2021, 5:02 AM shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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.
>

Which are meaningless, as the HSE06 "forces" are incorrect.

>
>> 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.
>

Good

>
>> 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
>

You ignored the question. How much do they vary? If 1% the exact lattice
parameters are not relevant.

>
>> 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
>

Again, you ignored the question. 10%; 1% ?

>
>> Have you searched the list?
>> Yes, but have not get any useful information..
>>
>
Nobody can do your calculation for you. Nobody can answer "should" -- you
have to do the work to work out if it is needed.

> --
>> 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
>>> _______________________________________________
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>>
>
>
> --
> 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
>
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