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

[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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-- 
------------------------
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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