[Pw_forum] problem in DOS caluclattion

[dev sharma]

Dear sir,

 In my structure , number of electrons= 192.00 and in my calculations
=bands, I have already given nbnd= 115,  which is greater then nelect/2 i.e.
96 but for the band structure. I want to know that  for PDOS whether , i
have to give nbnd in scf /nscf file ???
Thanks in advance,

Dev Sharma

On Thu, Sep 3, 2009 at 1:11 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> Have you calculated enough bands ?
> You can use nbnd variable in system  namelist in order to change the
> default value.
> Stefano de Gironcoli - SISSA and DEMOCRITOS
>
> dev sharma 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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>
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