[Wien] partial DOS and total DOS

[Shu Miao]

Dear Stefaan,
Thanks for your answer. Is it possible to find out the contribution of
each atom to the instertial DOS even they can not be splitted into
lm-like? Because I want to know which atom dominates in each band. The
contributions of s and p inside the sphere already give some hints. But
it is too bold to draw a conclusion from them without knowing more about
the interstitial part.

Regards,
Shu Miao

On Thu, 4 Jan 2007, Stefaan Cottenier wrote:

> The s- and p-DOS is withing the spheres only. The interstitial DOS
> cannot be split into s-, p-, d-contributions. Simple test for your case:
> plot the interstitial contribution (for your case a line with '3  1' in
> case.int) and make the sum again.
>
> Stefaan
>
> >Dear Wien users,
> >I entountered a problem in matching the partial DOS of each atom to the
> >total DOS of the material. The material contains only Mg (atom1,
> >multiplicity=2) and Si (atom2, multiplicity=1). I calculated the total,
> >Mg-s,p and Si-s,p density of states.
> >However, problem occured when I compared the total DOS with the sum of
> >weighted atomic partial DOS.
> >
> >case.int
> >ATOM  1  tot,0,1,2,D-eg,D-t2g,3
> >ATOM  2  tot,0,1,2,D-eg,D-t2g,3
> >********************
> >-0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
> >    5                      NUMBER OF DOS-CASES specified below
> >    0    1   total         atom, case=column in qtl-header, label
> >    1    2   Mg s
> >    1    3   Mg p
> >    2    2   Si s
> >    2    3   Si p
> >*******************
> >
> >part of case.dos1ev
> >*********************
> >energy       total         Mg-s            Mg-p         Si-s          Si-p
> >-1.98277    2.00534225    0.05024105    0.14825624    0.02962027    0.60823357
> >-1.95556    2.06442499    0.04905552    0.15406883    0.02914895    0.63181162
> >-1.92835    2.02583766    0.04778546    0.15044349    0.02866209    0.62284130
> >-1.90114    1.98196876    0.04653511    0.14624690    0.02820274    0.61220896
> >-1.87393    1.99044991    0.04536311    0.14697947    0.02777631    0.61907011
> >*********************
> >
> >As you can see, the sum (column3+column4)*2+(column5+column6) is not equal
> >to column2. Column2 is the total DOS (inside sphere+instital). Does the
> >partial DOS for s or p also include the corresponding interstital states?
> >If it does not, where can I get those interstial states and add them to
> >match the total. If it does, what are the possible mistakes which can
> >cause the mismatch? I it contains the interstitial states since the
> >userguide says just summing ove them with consideration of multiplicity.
> >
> >
> >Many thanks
> >
> >Shu Miao
> >_______________________________________________
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> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
>
>
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