[Pw_forum] not enough bands
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Mon Jan 31 21:48:41 CET 2005
Hi,
Yes, I think so.
Probably you study a semiconductor. You have 180
electrons, and 90 bands. According to the code
you should have at least (nband+2) or more bands.
Bests
Eyvaz.
--- Yonas Abraham <yonasb at yahoo.com> wrote:
> Hi,
>
> I am trying to generate stm image using pwscf and I
> am
> getting this " not enough bands" error.
>
> I run scf and nscf calculations with out any
> problem.
> here is some of the information the pp code spites
> out
> just before it died.
>
> ++
> nbndx = 90 nbnd = 90 natomwfc =
> 130
> npwx = 2730
> nelec = 180.00 nkb = 260 ngl =
> 9576
>
>
>
> Calling punch_plot, plot_num = 5
>
>
>
> workfunction = 4.5706 +- 0.3566 eV
> without exchcorr = 5.6021 +- 0.0486 eV
>
>
>
> Work function written on file workf
> Planar mean charge written on file charge
> Use the true wfcs
> Sample bias = -1.0000 eV
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from stm : error # 1
> not enough bands
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> ==========
>
> is this mean that I have to have some more empty
> bands?
>
> thanx
> --yonas
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