[Pw_forum] problem in DOS caluclattion

[lan haiping]

Hi,
You need specify the number of bands when you adopt 'fixed' scheme for
insulators.

Hope it helps
Regards

Hai-Ping

On Thu, Sep 3, 2009 at 3:02 PM, dev sharma <decboy9 at gmail.com> wrote:

> Hi 2 All,
>
>  I have calculated the band structure of my system  with occupancy =fixed
> as it is insulator. Then i tried to calculated  LDOS and PDOS of the system
> using projwfc.x. But when i am plotting my total DOS i.e. the file
> "prefix.pdos_tot" , i am getting the DOS  only corresponding to valance
> band. The conduction  band peaks are missing. Means i am getting the
> # E (eV)  dos(E)    pdos(E)
> -15.000  0.916E-07  0.915E-07
> /
> /
> 7.210  0.585E-04  0.582E-04
>
> i.e. the energy range is Emin=-15 to  Emax=7 ev, whereas my input file for
> projwfc is listed below, where i have given my Emax=15,
> &INPUTPP
> prefix='yvo',
> outdir='/home/physics/work/yvo/temp',
> ngauss=0,
> degauss=0.02,
> DeltaE=0.01,
> Emin=-15,
> Emax=15,
> /
>
> Please help. Thankful to all of you.
>
> Dev Sharma,
>  University of delhi
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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