<div dir="ltr">Dear Prof. Xavier & Prof. Tran,<div><br></div><div>                              Thank you so much for your illustration and weblinks. These will be of immense help to me. </div><div><br></div><div>Thanks once again.</div><div><br></div><div>with best regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 17 Feb 2020 at 13:29, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">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">




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<p><a href="https://aip.scitation.org/doi/10.1063/1.4704546" target="_blank">https://aip.scitation.org/doi/10.1063/1.4704546</a></p>
<p><a href="https://pubs.acs.org/doi/10.1021/cr200107z" target="_blank">https://pubs.acs.org/doi/10.1021/cr200107z</a></p>
<p><a href="https://aip.scitation.org/doi/10.1063/1.4869598" target="_blank">https://aip.scitation.org/doi/10.1063/1.4869598</a></p>
<p><a href="https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897" target="_blank">https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897</a></p>
<p><a href="https://science.sciencemag.org/content/298/5594/759" target="_blank">https://science.sciencemag.org/content/298/5594/759</a></p>
<p><a href="https://royalsocietypublishing.org/doi/full/10.1098/rsta.2012.0476" target="_blank">https://royalsocietypublishing.org/doi/full/10.1098/rsta.2012.0476</a><br>
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<div id="gmail-m_-5042384874212505860divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
<b>Sent:</b> Monday, February 17, 2020 7:44 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] A basic question</font>
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<div dir="ltr">Dear Wien2k users & Experts,
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<div>                                 I have a basic question regarding simulation using different functionals. I have learned that simulation using mbj would provide more accurate band gap than it is provided by either GGA or GGA+U or nlvdw. On the contrary,
 if we want to check accurate lattice parameters we go for rev-vdW-DF2 & again if we need to check accurate cohesive energy we go for SCAN. So, for checking different parameters we use different functionals while one property with one functional may be correct
 & at the same time one property with the same functional is not accurate enough. </div>
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<div>Why is that so? Why there is no unique functional by using which we can get all the properties relatively accurately. </div>
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<div>Looking forward to your esteemed advices.</div>
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<div>with regards,  <br clear="all">
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<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>
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_______________________________________________<br>
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SEARCH the MAILING-LIST at:  <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</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>