[Wien] Gap calculated with GGA+U, mBJ and HF

[Víctor Luaña Cabal]

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

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