<div dir="auto">3 more points if well chosen -- 5-10 times more is way too many. <div dir="auto"><br></div><div dir="auto">Save the electrons!<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 30, 2020, 05:35 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Dear Tomas,<div dir="auto"><br></div><div dir="auto"> .  .  .  .  .  .  .  Thank you so much for your reply. I would try that. Thanks once again.</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 Wed, Sep 30, 2020, 14:31 Tomas Kana <<a href="mailto:kana@seznam.cz" rel="noreferrer noreferrer" target="_blank">kana@seznam.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Shamik,<br>
<br>
I think you have very few calculated points.<br>
five or ten times more calculated points would be OK.<br>
Namely I would calculate some points close to the <br>
minimum of the fitted polynomial. <br>
Regards <br>
Tomas <br>
<br>
Dear Wien2k users,<br>
<br>
                        We are ruining a simulation of a compound having an orthorhombic structure for Na ion battery application. After c/a optimization we get a curve as attached in this mail. Our query is whether this type of curve is alright & we have to take the minima for further calculation, or the curve has appeared due to having some unfeasible structure/ wrong calculation.<br>
<br>
<br>
  Any response in this regard is highly appreciated. Thanks in advance.<br>
<br>
<br>
with regards,<br>
<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>
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