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. >> 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/cit >> ations?user=Ibl1BWAAAAAJ&hl=es> >> git-hub: <https://github.com/aoterodelaroza> >> ORCID: 0000-0003-4585-4627; RID: H-2045-2015 >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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