The answer given by GW, GGA+U and mBJ is probably the correct one,
but one has to be careful for strongly correlated systems, since
it is easy to get a solution that is not the ground state one.
On Monday 2017-08-07 13:57, Wien2k User wrote:
Date: Mon, 7 Aug 2017 13:57:45
From: Wien2k User <wien2k.u...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Cc: Victor Luaña <vic...@fluor.quimica.uniovi.es>
Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF
Thank you Dr.Víctor Luaña and Dr Karel Vyborny
My problem is that I found two results that give different electronic behavior
Depending on Dr. Fabien Tran response, HF overestimate the gap.
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.
2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal <vic...@fluor.quimica.uniovi.es>:
On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
> But for my problem is what I have to say that the material is semimetalic
> since this result is obtained with GW, GGA+U and mBJ?.
> Or I have to present all the results even those obtained by HF and I
would
> say that the calculations gave different results pending confirmation of
> the experiment?
>
You adopt the position that theory is only justified if it is in
agreement with an experiment. There are many people adopting that point
of view, but it is *not* the only one. An excellent article can examine
deeply which are the factors that control the property you are interested
in, for instance. Or explaining why those factors are important. A
tinkertoy model can be the main contribution to an extraordinary Physical
Review Letters.
Remember that theory contributes to knowledge, and only when theory is
so well polished that it can compete in agreement and precision with
experimental measurements it can contribute to databases of properties.
Being realistic, a careful examination of the articles published
lately (a few years) in the journal you want to send your research is
the best step in determining the orientation of your contribution.
Many contributions tend to use "results pending confirmation" and the
referee answer may be 'let us wait to the experiments' ... ;-)
Best regards,
Víctor Luaña
--
. . "Half of the US people use twitter to form its opinion and half
/ `' \ also elect the US president. I only hope they are not the same
/(o)(o)\ half". --From a sentence by Gore Vidal
/`. \/ .'\
/ '`'` \
| \'`'`/ |
| |'`'`| |
\/`'`'`'\/
==(((==)))===================================+===========================
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail: <vic...@fluor.quimica.uniovi.es> !
! phone: +34-985-103491 fax: +34-985-103125 !
+--------------------------------------------+
GroupPage: <http://azufre.quimica.uniovi.es/>
Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>
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ORCID: 0000-0003-4585-4627; RID: H-2045-2015
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