[Pw_forum] Question on supercell calculation of MgB2
eyvaz_isaev at yahoo.com
Wed Sep 28 08:51:47 CEST 2005
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).
--- 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.
> Ãâ·ÑÏÂÔØ MSN Explorer:
> Pw_forum mailing list
> Pw_forum at pwscf.org
Yahoo! Mail - PC Magazine Editors' Choice 2005
More information about the users