<div dir="ltr">Dear All,<div> Thanks for your replies. I will go through Ceder's paper. But for the time being, let me ask another question that might be tricky!</div><div><br></div><div>For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This configuration gives voltage very well matched with experiment & hence we can say that the approach is right.</div><div><br></div><div>On a similar note, as I have applied U for B in ABS2 if we put U on B (which is a metal), both the reactant & product contain U applied to B in the reaction ABS2 + A =2A2S +B, whether the approach would lead to a good approximation for prediction of voltage for novel metals?</div><div><br></div><div>Again, I am not sure about using U for metal B!</div><div><br></div><div>Looking forward to your replies,</div><div> with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 11 Feb 2022 at 14:05, xavier rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr">xavier.rocquefelte@univ-rennes1.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>"criminal murder of defenceless electrons."</p>
<p>Fantastic :) ! <br>
</p>
<p>Have a nice day Laurence</p>
<p>Cheers</p>
<p>Xavier<br>
</p>
<div>On 11/02/2022 09:23, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite">
<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 dir="auto">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering,
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">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" target="_blank">fabien.tran@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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" rel="noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer" target="_blank">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" rel="noreferrer" target="_blank">xavier.rocquefelte@univ-rennes1.fr</a><mailto:<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" rel="noreferrer" target="_blank">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>
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<br>
<fieldset></fieldset>
<pre>_______________________________________________
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</pre>
</blockquote>
<pre cols="72">--
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/xavier-rocquefelte" target="_blank">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
------------------------</pre>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>