[Pw_forum] not enough bands

[Eyvaz Isaev]

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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
__________________________________ 
Do you Yahoo!? 
Read only the mail you want - Yahoo! Mail SpamGuard. 
http://promotions.yahoo.com/new_mail