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 > >--__--__--
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