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

[shamik chakrabarti]

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> 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 listWien at zeus.theochem.tuwien.ac.athttp://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, Francehttps://iscr.univ-rennes1.fr/xavier-rocquefelte
> ------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220211/656ceaa5/attachment.htm>