<div dir="ltr"><font face="arial, helvetica, sans-serif" style="color:rgb(0,0,0);font-size:12.8px">Thank you very much Dr. </font><font face="arial, helvetica, sans-serif" style="color:rgb(0,0,0);font-size:12.8px">Fabien Tran</font><br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-08-07 14:13 GMT+02:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The answer given by GW, GGA+U and mBJ is probably the correct one,<br>
but one has to be careful for strongly correlated systems, since<br>
it is easy to get a solution that is not the ground state one.<br>
<br>
<br>
On Monday 2017-08-07 13:57, Wien2k User wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Mon, 7 Aug 2017 13:57:45<span class=""><br>
From: Wien2k User <<a href="mailto:wien2k.user@gmail.com" target="_blank">wien2k.user@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br></span>
Cc: Victor Luaña <<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.uniovi.e<wbr>s</a>><br>
Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF<div><div class="h5"><br>
<br>
Thank you Dr.Víctor Luaña and Dr Karel Vyborny<br>
<br>
<br>
My problem is that I found two results that give different electronic behavior <br>
<br>
Depending on Dr. Fabien Tran response, HF overestimate the gap.<br>
And I think GW, GGA+U and mBJ potential are better adapt to estimate the gap and I think their results for the studied material indicates that it is semimetal pending confirmation.<br>
<br>
2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal <<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank">victor@fluor.quimica.uniovi.e<wbr>s</a>>:<br>
On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:<br>
> But for my problem is what I have to say that the material is semimetalic<br>
> since this result is obtained with GW, GGA+U and mBJ?.<br>
> Or I have to present all the results even those obtained by HF and I would<br>
> say that the calculations gave different results pending confirmation of<br>
> the experiment?<br>
><br>
<br>
You adopt the position that theory is only justified if it is in<br>
agreement with an experiment. There are many people adopting that point<br>
of view, but it is *not* the only one. An excellent article can examine<br>
deeply which are the factors that control the property you are interested<br>
in, for instance. Or explaining why those factors are important. A<br>
tinkertoy model can be the main contribution to an extraordinary Physical<br>
Review Letters.<br>
<br>
Remember that theory contributes to knowledge, and only when theory is<br>
so well polished that it can compete in agreement and precision with<br>
experimental measurements it can contribute to databases of properties.<br>
<br>
Being realistic, a careful examination of the articles published<br>
lately (a few years) in the journal you want to send your research is<br>
the best step in determining the orientation of your contribution.<br>
Many contributions tend to use "results pending confirmation" and the<br>
referee answer may be 'let us wait to the experiments' ... ;-)<br>
<br>
Best regards,<br>
Víctor Luaña<br>
<br>
--<br>
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