[Wien] A basic question regarding using GGA+U approach
xavier rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Fri Feb 11 09:34:45 CET 2022
"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 <http://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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------------------------
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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