[Pw_forum] Re: Question on supercell calculation of MgB2

[Eyvaz Isaev]

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.
 

--- ÕÅ ºé±ò <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.
> >
> >--- ÕÅ ºé±ò <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.
> > >
> > >
>
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