Hi, By default the number of bands, nbnd, used for integration over the BZ is Number_of_valence_electrons*(1/2 + 1/5) (i.e. additional 20% of bands number). For "nelec" see your output file. During integration over the BZ ef for some reason became higher then the largest energy for a given k-point (e_k(nbnd)), because you have not enough number of bands, nbnd, so that you have a leak of electrons.
Bests, Eyvaz. --- ?? ???? <leoant21 at hotmail.com> wrote: > Dear Eyvaz: > Thank you very much for your reply, now I am > calculating and I want to > see whether the results with this warning is the > same with a correct one, > so I haven't stopped the program. > However, I want to mention that I am just doing a > scf calculation now, > there's no nband parameter setted.please give me > some comments. > Regards > > > >Message: 1 > >Date: Tue, 27 Sep 2005 23:51:47 -0700 (PDT) > >From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > >Subject: Re: [Pw_forum] Question on supercell > calculation of MgB2 > >To: pw_forum at pwscf.org > >Reply-To: pw_forum at pwscf.org > > > >Hi, > > > >This message was discussed before in the forum. > >It means unsufficient bands number which is defined > as > >Number_of_valence_electrons*(1/2 + 20%). Just > increase > >bands number (nbnd). > > > >Bests, > >Eyvaz. > > > >--- ?? ???? <leoant21 at hotmail.com> wrote: > > > > > Dear all: > > > Now I am doing a 2*2 supercell calculation of > > > MgB2, however, there is a > > > warning like this: > > > > > > Warning: ef = 1.818386 is above the highest band > at > > > k-point 490 > > > e = 1.780277 > > > > > > and there are also warning on other k-points, > but > > > not all. Please tell me > > > why. Thank you. > > > > > > Regards. > > > > > > > >_________________________________________________________________ > > > ???????? MSN Explorer: > > > http://explorer.msn.com/lccn > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > > > > >__________________________________ > >Yahoo! Mail - PC Magazine Editors' Choice 2005 > >http://mail.yahoo.com > > > >--__--__-- > > _________________________________________________________________ > ?????????????????????????????? MSN Hotmail?? > http://www.hotmail.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ______________________________________________________ Yahoo! for Good Donate to the Hurricane Katrina relief effort. http://store.yahoo.com/redcross-donate3/
