For the convergency of the DOS you simply have to plot the DOS for different k-meshes (increasing progressively the number of k-points) and when the DOS stops to evolve then you are converged.
Regards Xavier On 04/07/2012 03:29 PM, arqum hashmi wrote: > Thanks a lot sir Xavier, > Before this i also thinked about this that i don't have denser k mesh > thats why i didn't get correct results. > yeah thats why i am saying to you that band structure giving very > unnatural behaviour. Sorry not ferromagnetic you can say that > conductor behaviour because band lines crossing fermi level. > opposite behaviour means DOS showing bandgap but band structure > showing conducting behaviour. > how can i check the convergency of my DOS calculation. > i am really worried about this. > Best Regards > Arqum Hashmi > > *From:* Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr> > *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > *Sent:* Saturday, April 7, 2012 8:48 PM > *Subject:* Re: [Wien] help required > > I have difficulties to follow your arguments. In your first email you > have mentioned that you did non spin polarized calculations, and now > you are speaking about ferromagnetic character at M point! > > In addition, I do not understand the following line: "DOS and band > structre showing totally opposite behaviour". > > My feeling remains the same and particularly in the present case. You > are looking at graphene, a 2D system for which the band dispersion is > large. > You must see Van't Hoff singularities in the DOS and you need to have > a dense k-mesh to have a well-converged DOS. > Did you check the convergency of your DOS calculation but using denser > k-meshes? > > Regards > > Xavier > > > > > On 04/07/2012 12:45 PM, arqum hashmi wrote: >> Thanks Sir Xavier, >> but the problem is this that both DOS and band structre showing >> totally opposite behaviour. >> my system is graphene with some doping of Boron nitride. >> DOS is good as we expect but band structure shows really strange >> behaviour. graphene has zero bandgap in brillioun zone at K point >> and when i used graphene with BN, we obtain some ferromagnetic at M >> point when we plot band structure. >> i don't know whats wrong with band structure. >> Best Regrads >> Arqum Hashmi >> >> *From:* Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr> >> <mailto:Xavier.Rocquefelte at cnrs-imn.fr> >> *To:* A Mailing list for WIEN2k users >> <wien at zeus.theochem.tuwien.ac.at> >> <mailto:wien at zeus.theochem.tuwien.ac.at> >> *Sent:* Saturday, April 7, 2012 7:02 PM >> *Subject:* Re: [Wien] help required >> >> The band gap estimated from the DOS is always larger than the one >> extracted from the band structure (which is more accurate). >> To estimate the fundamental band gap you should consider the one >> deduced from the band structure. >> >> The difference you observed is certainly due to the existence of a >> broad band which has a very low density near the Fermi energy. As a >> consequence, you can have the feeling that you have a gap by looking >> at the DOS. >> >> Could you give more details about your calculations ? Which system ? >> The value of the band gap from the DOS ? >> >> Regards >> >> Xavier >> >> >> On 04/07/2012 07:41 AM, arqum hashmi wrote: >>> Dear Wien2k Users >>> >>> I am doing non spin polarized calculation. In this calculation, DOS >>> and Band structure are not consistent with each other. DOS shows >>> that it has some band gap but in band structure it shows that it is >>> metallic. I don't know what is the problem in this and why DOS and >>> Band structure is inconsistent with each other. >>> i expect that DOS is correct but something is wrong with band structure. >>> If any one of you give any suggestion that how i can solve this >>> problem. I will be very thankful to you. >>> >>> Best Regards >>> Arqum Hashmi >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >>> zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120408/dd24b8a2/attachment.htm>