date:20220211

Re: [Wien] A basic question regarding using GGA+U approach

2022-02-11 Thread shamik chakrabarti

Dear All,
Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!

For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This configuration
gives voltage very well matched with experiment & hence we can say that the
approach is right.

On a similar note, as I have applied U for B in ABS2 if we put U on B
(which is a metal), both the reactant & product contain U applied to B in
the reaction  ABS2 + A =2A2S +B, whether the approach would lead to a good
approximation for prediction of voltage for novel materials?

Again, I am not sure about using U for metal B!

Looking forward to your replies,
 with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] A basic question regarding using GGA+U approach

2022-02-11 Thread Tran, Fabien

Besides mBJ, self-consistent meta-GGA are not yet in the released WIEN2k 
versions.


From: Wien  on behalf of Peter Blaha 

Sent: Friday, February 11, 2022 8:50 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] A basic question regarding using GGA+U approach

Hmm.

Depending on the metal, a hybrid DFT calculation for the metal is as
problematic (or even more) that a LDA+U calculation.
It overestimates itinerant magnetic moments and in addition also affects
the "free-electron" like 4s electrons ...

Formation energies (voltages) with correlated electrons are always
"tricky". I think Ceder has published a lot of such calculations on
voltages including various more or less empirical "tricks".

Eventually, you may try a meta-GGA ., but this is probably also not
very good.

Best regards
Peter Blaha

Am 2/11/22 um 08:19 schrieb xavier rocquefelte:
> Dear Shamik,
>
> To my point of view using the strategy (1) is not correct. I understand
> that B will require a different treatment in ABS2 and pure B phases.
>
> You certainly has no other choice than using hybrid functional for all
> calculations ... and then you will be able to compare to the results of
> strategy (2).
>
> Best Regards
>
> Xavier
>
>
>
> On 11/02/2022 06:40, shamik chakrabarti wrote:
>> Dear Wien2k users,
>>
>>I have studied the intercalation of A in
>> BS2 to form ABS2. In this calculation, I have used Hubbard U for B in
>> BS2, and in ABS2 & I got reasonable voltage.
>> However, now I want to study the voltage corresponding to the
>> conversion reaction; ABS2 + A =2A2S +B. In this case, B is a metal &
>> hence to simulate the voltage
>> (1) Should I need to consider the energy value corresponding to GGA+U
>> approach applied to ABS2 or,
>> (2) Should I need to consider the energy value corresponding to GGA
>> approach applied to ABS2
>>
>> As A & A2S & B have been simulated using GGA.
>>
>> Looking forward to your reply in this regard.
>>
>> with 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
>> 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
>
> --
> 
> Professeur des Universités de Rennes 1
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
> https://iscr.univ-rennes1.fr/xavier-rocquefelte
> 
>
>
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Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
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Re: [Wien] A basic question regarding using GGA+U approach

2022-02-11 Thread shamik chakrabarti

Dear All,
Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!

For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This configuration
gives voltage very well matched with experiment & hence we can say that the
approach is right.

On a similar note, as I have applied U for B in ABS2 if we put U on B
(which is a metal), both the reactant & product contain U applied to B in
the reaction  ABS2 + A =2A2S +B, whether the approach would lead to a good
approximation for prediction of voltage for novel metals?

Again, I am not sure about using U for metal B!

Looking forward to your replies,
 with regards,

On Fri, 11 Feb 2022 at 14:05, xavier rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> "criminal murder of defenceless electrons."
>
> Fantastic :) !
>
> Have a nice day Laurence
>
> Cheers
>
> Xavier
> On 11/02/2022 09:23, Laurence Marks wrote:
>
> Let me add from an experimental view.
>
> If values of the voltages (formation energies) are known from experiment,
> then calculating them and getting "agreement" is criminal murder of
> defenceless electrons.
>
> If the values are not known, all one can do is calculate for similar
> systems where they are known and adjust the U or hybrid fractions to best
> fit energies/atomic positions etc of the known.
>
> Then use these values unchanged for the unknown.
>
> Will the values be right? Nobody on this or any other list can tell you
> that. All one can say is that the voltages will be an honest estimate.
>
> 
>
> --
> 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 Fri, Feb 11, 2022, 2:11 AM Tran, Fabien 
> wrote:
>
>> There are certainly works reporting calculations on similar systems and
>> for similar purpose as yours.
>> Just read a few of them to figure out which approach may be appropriate.
>>
>> 
>> From: Wien  on behalf of shamik
>> chakrabarti 
>> Sent: Friday, February 11, 2022 8:34 AM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] A basic question regarding using GGA+U approach
>>
>> Dear Prof. Xavier,
>>  .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your
>> advice & go for hybrid calculation for all.
>>
>> With regards,
>>
>> On Fri, Feb 11, 2022, 12:49 xavier rocquefelte <
>> xavier.rocquefe...@univ-rennes1.fr> xavier.rocquefe...@univ-rennes1.fr>> wrote:
>>
>> Dear Shamik,
>>
>> To my point of view using the strategy (1) is not correct. I understand
>> that B will require a different treatment in ABS2 and pure B phases.
>>
>> You certainly has no other choice than using hybrid functional for all
>> calculations ... and then you will be able to compare to the results of
>> strategy (2).
>>
>> Best Regards
>>
>> Xavier
>>
>>
>>
>> On 11/02/2022 06:40, shamik chakrabarti wrote:
>> Dear Wien2k users,
>>
>>I have studied the intercalation of A in BS2
>> to form ABS2. In this calculation, I have used Hubbard U for B in BS2, and
>> in ABS2 & I got reasonable voltage.
>> However, now I want to study the voltage corresponding to the conversion
>> reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate
>> the voltage
>> (1) Should I need to consider the energy value corresponding to GGA+U
>> approach applied to ABS2 or,
>> (2) Should I need to consider the energy value corresponding to GGA
>> approach applied to ABS2
>>
>> As A & A2S & B have been simulated using GGA.
>>
>> Looking forward to your reply in this regard.
>>
>> with 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!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$
>> SEARCH the MAILING-LIST at:
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>>
>>
>> --
>> 
>> Professeur des Universités de Rennes 1
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, France
>>
>> https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/xavier-rocquefelte__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-lHUNN28g$
>> 
>>
>>

Re: [Wien] A basic question regarding using GGA+U approach

2022-02-11 Thread Laurence Marks

Let me add from an experimental view.

If values of the voltages (formation energies) are known from experiment,
then calculating them and getting "agreement" is criminal murder of
defenceless electrons.

If the values are not known, all one can do is calculate for similar
systems where they are known and adjust the U or hybrid fractions to best
fit energies/atomic positions etc of the known.

Then use these values unchanged for the unknown.

Will the values be right? Nobody on this or any other list can tell you
that. All one can say is that the voltages will be an honest estimate.



--
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 Fri, Feb 11, 2022, 2:11 AM Tran, Fabien  wrote:

> There are certainly works reporting calculations on similar systems and
> for similar purpose as yours.
> Just read a few of them to figure out which approach may be appropriate.
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> Sent: Friday, February 11, 2022 8:34 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] A basic question regarding using GGA+U approach
>
> Dear Prof. Xavier,
>  .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your
> advice & go for hybrid calculation for all.
>
> With regards,
>
> On Fri, Feb 11, 2022, 12:49 xavier rocquefelte <
> xavier.rocquefe...@univ-rennes1.fr xavier.rocquefe...@univ-rennes1.fr>> wrote:
>
> Dear Shamik,
>
> To my point of view using the strategy (1) is not correct. I understand
> that B will require a different treatment in ABS2 and pure B phases.
>
> You certainly has no other choice than using hybrid functional for all
> calculations ... and then you will be able to compare to the results of
> strategy (2).
>
> Best Regards
>
> Xavier
>
>
>
> On 11/02/2022 06:40, shamik chakrabarti wrote:
> Dear Wien2k users,
>
>I have studied the intercalation of A in BS2 to
> form ABS2. In this calculation, I have used Hubbard U for B in BS2, and in
> ABS2 & I got reasonable voltage.
> However, now I want to study the voltage corresponding to the conversion
> reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate
> the voltage
> (1) Should I need to consider the energy value corresponding to GGA+U
> approach applied to ABS2 or,
> (2) Should I need to consider the energy value corresponding to GGA
> approach applied to ABS2
>
> As A & A2S & B have been simulated using GGA.
>
> Looking forward to your reply in this regard.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
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>
>
> --
> 
> Professeur des Universités de Rennes 1
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, France
>
> https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/xavier-rocquefelte__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-lHUNN28g$
> 
>
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Re: [Wien] A basic question regarding using GGA+U approach

2022-02-11 Thread Tran, Fabien

There are certainly works reporting calculations on similar systems and for 
similar purpose as yours.
Just read a few of them to figure out which approach may be appropriate.

From: Wien  on behalf of shamik 
chakrabarti 
Sent: Friday, February 11, 2022 8:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] A basic question regarding using GGA+U approach

Dear Prof. Xavier,
 .  .  .  .  .  .  .  .  .  Thank you for your reply. I will follow your advice 
& go for hybrid calculation for all.

With regards,

On Fri, Feb 11, 2022, 12:49 xavier rocquefelte 
mailto:xavier.rocquefe...@univ-rennes1.fr>> 
wrote:

Dear Shamik,

To my point of view using the strategy (1) is not correct. I understand that B 
will require a different treatment in ABS2 and pure B phases.

You certainly has no other choice than using hybrid functional for all 
calculations ... and then you will be able to compare to the results of 
strategy (2).

Best Regards

Xavier

On 11/02/2022 06:40, shamik chakrabarti wrote:
Dear Wien2k users,

   I have studied the intercalation of A in BS2 to form 
ABS2. In this calculation, I have used Hubbard U for B in BS2, and in ABS2 & I 
got reasonable voltage.
However, now I want to study the voltage corresponding to the conversion 
reaction; ABS2 + A =2A2S +B. In this case, B is a metal & hence to simulate the 
voltage
(1) Should I need to consider the energy value corresponding to GGA+U approach 
applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA approach 
applied to ABS2

As A & A2S & B have been simulated using GGA.

Looking forward to your reply in this regard.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Re: [Wien] A basic question regarding using GGA+U approach

2022-02-11 Thread xavier rocquefelte


You are right Peter.

Here is a paper of Ceder: https://www.nature.com/articles/npjcompumats20162

It is quite tricky.

Cheers

Xavier

On 11/02/2022 08:50, Peter Blaha wrote:

Hmm.

Depending on the metal, a hybrid DFT calculation for the metal is as 
problematic (or even more) that a LDA+U calculation.
It overestimates itinerant magnetic moments and in addition also 
affects the "free-electron" like 4s electrons ...


Formation energies (voltages) with correlated electrons are always 
"tricky". I think Ceder has published a lot of such calculations on 
voltages including various more or less empirical "tricks".


Eventually, you may try a meta-GGA ., but this is probably also 
not very good.


Best regards
Peter Blaha

Am 2/11/22 um 08:19 schrieb xavier rocquefelte:

Dear Shamik,

To my point of view using the strategy (1) is not correct. I 
understand that B will require a different treatment in ABS2 and pure 
B phases.


You certainly has no other choice than using hybrid functional for 
all calculations ... and then you will be able to compare to the 
results of strategy (2).


Best Regards

Xavier



On 11/02/2022 06:40, shamik chakrabarti wrote:

Dear Wien2k users,

                           I have studied the intercalation of A in 
BS2 to form ABS2. In this calculation, I have used Hubbard U for B 
in BS2, and in ABS2 & I got reasonable voltage.
However, now I want to study the voltage corresponding to the 
conversion reaction; ABS2 + A =2A2S +B. In this case, B is a metal & 
hence to simulate the voltage
(1) Should I need to consider the energy value corresponding to 
GGA+U approach applied to ABS2 or,
(2) Should I need to consider the energy value corresponding to GGA 
approach applied to ABS2


As A & A2S & B have been simulated using GGA.

Looking forward to your reply in this regard.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Re: [Wien] A basic question regarding using GGA+U approach

Re: [Wien] A basic question regarding using GGA+U approach

Re: [Wien] A basic question regarding using GGA+U approach

Re: [Wien] A basic question regarding using GGA+U approach

Re: [Wien] A basic question regarding using GGA+U approach

Re: [Wien] A basic question regarding using GGA+U approach

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