[Pw_forum] Re: Question on supercell calculation of MgB2
leoant21 at hotmail.com
Fri Sep 30 08:35:05 CEST 2005
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.
>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
>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).
>--- 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.
> > 免费下载 MSN Explorer:
> > http://explorer.msn.com/lccn
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