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

[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.rocquefelte at 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 <fabien.tran at tuwien.ac.at>
> 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 <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik
>> chakrabarti <shamik15041981 at gmail.com>
>> 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.rocquefelte at univ-rennes1.fr<mailto:
>> xavier.rocquefelte at 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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