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

[Wien2k User]

Thank you very much Dr. Fabien Tran

2017-08-07 14:13 GMT+02:00 <tran at theochem.tuwien.ac.at>:

> 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.user at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Cc: Victor Luaña <victor at 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 <
>> 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 !
>>      +--------------------------------------------+
>>       GroupPage: <http://azufre.quimica.uniovi.es/>
>>       Articles:  <http://scholar.google.com/cit
>> ations?user=Ibl1BWAAAAAJ&hl=es>
>>       git-hub:   <https://github.com/aoterodelaroza>
>>       ORCID: 0000-0003-4585-4627; RID: H-2045-2015
>>
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>>
>>
>>
>>
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