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

[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 <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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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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