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

[Wien2k User]

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 <
victor at 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:  <victor at fluor.quimica.uniovi.es>  !
> ! phone: +34-985-103491  fax: +34-985-103125 !
> +--------------------------------------------+
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