<div dir="auto">Let me add from an experimental view.<div dir="auto"><br></div><div dir="auto">If values of the voltages (formation energies) are known from experiment, then calculating them and getting "agreement" is criminal murder of defenceless electrons.</div><div dir="auto"><br></div><div dir="auto">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.</div><div dir="auto"><br></div><div dir="auto">Then use these values unchanged for the unknown.</div><div dir="auto"><br></div><div dir="auto">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.</div><div dir="auto"><br></div><div dir="auto">🙏<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Feb 11, 2022, 2:11 AM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">There are certainly works reporting calculations on similar systems and for similar purpose as yours.<br>
Just read a few of them to figure out which approach may be appropriate.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>><br>
Sent: Friday, February 11, 2022 8:34 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] A basic question regarding using GGA+U approach<br>
<br>
Dear Prof. Xavier,<br>
. . . . . . . . . Thank you for your reply. I will follow your advice & go for hybrid calculation for all.<br>
<br>
With regards,<br>
<br>
On Fri, Feb 11, 2022, 12:49 xavier rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" rel="noreferrer">xavier.rocquefelte@univ-rennes1.fr</a><mailto:<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" rel="noreferrer">xavier.rocquefelte@univ-rennes1.fr</a>>> wrote:<br>
<br>
Dear Shamik,<br>
<br>
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.<br>
<br>
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).<br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
On 11/02/2022 06:40, shamik chakrabarti wrote:<br>
Dear Wien2k users,<br>
<br>
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.<br>
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<br>
(1) Should I need to consider the energy value corresponding to GGA+U approach applied to ABS2 or,<br>
(2) Should I need to consider the energy value corresponding to GGA approach applied to ABS2<br>
<br>
As A & A2S & B have been simulated using GGA.<br>
<br>
Looking forward to your reply in this regard.<br>
<br>
with regards,<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
<br>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-njIPKaIg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-njIPKaIg$</a> <br>
<br>
<br>
--<br>
------------------------<br>
Professeur des Universités de Rennes 1<br>
Institut des Sciences Chimiques de Rennes (ISCR)<br>
Univ Rennes - CNRS - UMR6226, France<br>
<a href="https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/xavier-rocquefelte__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-lHUNN28g$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/xavier-rocquefelte__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-lHUNN28g$</a> <br>
------------------------<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-njIPKaIg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-njIPKaIg$</a> <br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-mjOFjZ5w$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-njIPKaIg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpoTezMzUi2Kol-t12Hh6TDq9w3eqGb-Zju5bupPrDAON2ns8-mNpSpkglFyC-njIPKaIg$</a> <br>
</blockquote></div>