Thank you Xavier for your comment. I will take a more close look. On Wed, May 13, 2020 at 1:47 AM Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote:
> Just one comment about this paper. They compare total energies obtained > from mBJLDA. > > However, mBJ is not self-consistent with respect to the total energy. mBJ > is a semilocal potential. > > Thus Tables I and II contain errors. > > Best wishes > > Xavier > Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit : > > Dear All, > Sorry for my email. MBJ works for this material also. > Please see the reference if anybody interested: PHYSICAL REVIEW B 86, > 075149 (2012) > > Thanks > Wasim > > On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte < > xavier.rocquefe...@univ-rennes1.fr> wrote: > >> Dear Wasim, >> >> In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states, >> thus a gap based on d-d transitions. >> >> MBJ alone is not expected to open the gap. You will need to put a Hubbard >> term at least. >> >> I recommend you to read the following article which deals with DFT+DMFT >> and M1 phase of VO2. >> Phys. Rev. Lett. *117*, 056402 (2016) >> >> Best regards >> >> Xavier >> Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit : >> >> Dear Experts, >> I am doing some calculations for VO2 M1 phase. To >> get the correct band gap value, I applied MBJ. But, I am getting zero gap. >> To get the gap, I increased the c value. with such large c value, there is >> no sign of convergence of my calculation. >> >> I appreciate if experts have any comments and suggestions. >> >> Regards >> Wasim >> >> _______________________________________________ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> -- >> ------------------------ >> Institut des Sciences Chimiques de Rennes (ISCR) >> Univ Rennes - CNRS - UMR6226, >> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier >> ------------------------ >> ICAMM2019 : VASP Workshop and International Materials Modelling Conf >> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration >> opening soon, see you there! >> >> _______________________________________________ >> 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 >> > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > ------------------------ > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, > Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier > ------------------------ > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration > opening soon, see you there! > > _______________________________________________ > 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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