[Pw_forum] l,lm decomposed density of state

[Gianluca Giovannetti]

Dear Linh,

thank you for your suggestions.
cheers,

G.

On Fri, Mar 5, 2010 at 10:16 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

> Gianluca Giovannetti wrote:
> > what are the labels wfc#1(s),wfc#2(p),wfc#3(d),wfc#4(s),wfc#5(p)
> > standing for?
> The labels stand for the order of the valence orbitals that is associate
> with definitions in Pseudo Potential file for each atom.
>
> > are the d states in fese.pdos_atm#1(Fe1)_wfc#3(d)?
> >
> yes, they are
> > inside the latter file i found:
> >
> > # E (eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)  pdosup(E)
> > pdosdw(E)  pdosup(E)  pdosdw(E)  pdosup(E)  pdosdw(E)  pdosup(E)
> > pdosdw(E)
> > -20.000  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00
> > -19.999  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00
> > -19.998  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00
> > -19.997  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
> > 0.000E+00
> > [...]
> >
> > Are the colums distribued this way
> >
> > energy   total up       total down   z2 up          z2 dn          xz
> > up          xz down     yz up          yz down     x2-y2  up     x2-y2
> > down  xy up         xy dn               ?
> >
> You can see the format of PDOS output files in:
> http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html#id689269
>
> Good luck.
>
> Linh
>
> >
> >
> >
> >
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