subject:"\[Wien\] Optimization prior to applying HSE06"

Re: [Wien] Optimization prior to applying HSE06

2021-10-19 Thread Laurence Marks

Unlined:

On Tue, Oct 19, 2021, 5:02 AM shamik chakrabarti 
wrote:

> Dear Prof. Marks,
>
> I am replying to all of your comments as below;
>
>
> On Tue, 19 Oct 2021 at 12:50, Laurence Marks 
> 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 <
>> shamik15041...@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@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$
>>>
>> ___
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>> 
>> SEARCH the MAILING-LIST at:
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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@zeus.theochem.tuwien.ac.at
>
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>
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Re: [Wien] Optimization prior to applying HSE06

2021-10-19 Thread 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 
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 
> 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@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@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
___
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Re: [Wien] Optimization prior to applying HSE06

2021-10-19 Thread Laurence Marks

To what extent does the existing literature indicate that, for your
compound, positions change with full hybrids?

To what extent is it relevant for you to use a full hybrid? Of course in
some cases they are bad!

To what extent do properties you might want to know (such as band gaps)
depend upon minor lattice parameter changes?

How accurate is the experimental data you are comparing to?

Have you searched the non-W2k literature?

Have you searched the list?

--
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 
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@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$
>
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[Wien] Optimization prior to applying HSE06

2021-10-18 Thread shamik chakrabarti

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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] Optimization prior to applying HSE06

Re: [Wien] Optimization prior to applying HSE06

Re: [Wien] Optimization prior to applying HSE06

[Wien] Optimization prior to applying HSE06

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