Thank you very much Dr. Fabien Tran
2017-08-07 14:13 GMT+02:00 <t...@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.u...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> To: A Mailing list for WIEN2k users <firstname.lastname@example.org>
>> 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
>> 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 <
>> 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
>> > 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
>> of view, but it is *not* the only one. An excellent article can
>> deeply which are the factors that control the property you are
>> in, for instance. Or explaining why those factors are important. A
>> tinkertoy model can be the main contribution to an extraordinary
>> Review Letters.
>> Remember that theory contributes to knowledge, and only when theory
>> so well polished that it can compete in agreement and precision with
>> experimental measurements it can contribute to databases of
>> 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/cit
>> git-hub: <https://github.com/aoterodelaroza>
>> ORCID: 0000-0003-4585-4627; RID: H-2045-2015
>> Wien mailing list
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