[Pw_forum] Question on supercell calculation of MgB2

[Eyvaz Isaev]

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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