[Pw_forum] Re: Question on supercell calculation of MgB2

[张 洪彬]

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.
>
>--- 张 洪彬 <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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>
>
>
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