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<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 class="moz-cite-prefix">On 11/02/2022 06:40, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+rRXsSHJEWhjoww-NVP50OawG3qv1jd-bETkxJUXqR6yQ@mail.gmail.com">
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<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" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
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<div dir="ltr">
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<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>
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</div>
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</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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<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>
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