<div dir="auto">Dear Prof. Xavier,<div dir="auto"> . . . . . . . . . Thank you for your reply. I will follow your advice & go for hybrid calculation for all.</div><div dir="auto"><br></div><div dir="auto">With regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Feb 11, 2022, 12:49 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>Dear Shamik,</p>
<p>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. </p>
<p>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>
</p>
<p>Best Regards</p>
<p>Xavier</p>
<p><br>
</p>
<p><br>
</p>
<div>On 11/02/2022 06:40, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> 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. </div>
<div>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 </div>
<div>(1) Should I need to consider the energy value
corresponding to GGA+U approach applied to ABS2 or,</div>
<div>(2) Should I need to consider the energy value
corresponding to GGA approach applied to ABS2 </div>
<div><br>
</div>
<div>As A & A2S & B have been simulated using GGA.</div>
<div><br>
</div>
<div>Looking forward to your reply in this regard.</div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" data-smartmail="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>
</div>
</div>
<br>
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<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" rel="noreferrer">https://iscr.univ-rennes1.fr/xavier-rocquefelte</a>
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