[Pw_forum] dosup and pdosup in pdos_tot file

[B. Koa]

Dear Gabriele


   Many thanks for your answer. I replaced ngauss=-1 by ngauss=0 and now I
don't see any negative value. Also, occupations = 'tetrahedra'
  and  degauss=0.03 have been used for the nscf calculation.

  Truly Yours
  B. Koa
  Azad University (Saveh Branch)
  Iran



>
>
>
> Dear Koa (please specify your affiliation),
>
>
> On 09/22/2010 11:01 PM, B. Koa wrote:
> >
> >    Dear PWScf Users and Gabriele
> >
> >    As I have read in the tutorial_magn.pdf which prepared by Paolo
> > Giannozzi they are too close to each other but not exactly the same as
> > each other and I don't understand the meaning of dosup and pdosup in
> > the pdos_tot file well; but generally I know the definition of DOS and
> > PDOS.
>
> So it should be easy for you to understand: dosup is the DOS for up-spin
> states, while pdosup is the PDOS for up-spin states. Since you know the
> definitions of DOS and PDOS, you must be able to understand why they are
> not the same and why they can be almost equal in some energy range (the
> agreement is usually better at lower energies).
>
>
> > Also some values of dosup and pdosup in the pdos_tot file have
> > negative sign ! (at higher energies ) but there are not such negative
> > sign of dosup in the *.dos file. What do the negative values mean?
>
> Negative values in the PDOS (and in the DOS as well) may appear if you
> have used a smearing function like the Methfessel-Paxton one. For
> plotting the DOS it is usually more convenient to adopt the gaussian
> smearing (ngauss=0), even if you used a different one in the scf/nscf
> calculations. For computing DOS integrals, instead, you should use the
> same.
>
>
>
>
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