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<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 class="moz-cite-prefix">On 11/02/2022 09:23, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZASqxQm0qdQYvg8t8gjSzBKvXGAp=f62wtQm3=4GP3uVQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com" target="_blank"
rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">xavier.rocquefelte@univ-rennes1.fr</a><mailto:<a
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
target="_blank" rel="noreferrer" moz-do-not-send="true"
class="moz-txt-link-freetext">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>
------------------------<br>
Professeur des Universités de Rennes 1<br>
Institut des Sciences Chimiques de Rennes (ISCR)<br>
Univ Rennes - CNRS - UMR6226, France<br>
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<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/xavier-rocquefelte">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
------------------------</pre>
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