[Wien] partial DOS and total DOS

[Stefaan Cottenier]

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
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>
>  
>


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