[Wien] Sum of PDOSes doesn't give total DOS

[David Holec]

Thanks for the reply. Am I able to dig this out somehow? Or is the 
interstitial basically everything else?

   DOS_interstitial = DOS_total - sum_{all atoms} PDOS_{atom}_total

Is this the case? Then, would it make any sense to interprete whatever I 
get from tetra as that portion of density of states that can be 
unambiguously identified with a particular atom & orbit?

David

Cormac McGuinness wrote:
> There is also the interstitial DOS
> 
> Cormac
> 
> - Sorry - I should reply to the list - will send anyway
> 
> 
> On Fri, 2008-05-02 at 15:25 +0100, David Holec wrote:
>> Dear Wien2k users & developers,
>>
>> I'm getting a bit puzzled by following problem: when I calculate total 
>> DOS of a system using tetra, and at the same time calculate PDOS of that 
>> system, the sum of DOSes does not add up to total DOS.
>>
>> Let me be a bit more specific: I have a 4 atomic unit cell of AlN, 2 
>> atoms being Al and two N. My assumption would be that when I use 
>> following int-file
>>
>> Title
>>   -1.50 0.002 2.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
>>      11                     NUMBER OF DOS-CASES specified below
>>      0    1   total         atom, case=column in qtl-header, label
>>      1    1   Atom1 tot
>>      1    2   Atom1 s
>>      1    3   Atom1 p
>>      1    4   Atom1 pz
>>      1    5   Atom1 px+py
>>      2    1   Atom1 tot
>>      2    2   Atom1 s
>>      2    3   Atom1 p
>>      2    4   Atom1 pz
>>      2    5   Atom1 px+py
>>
>> then it would hold e.g.:
>>
>>    Atom1 tot + Atom2 tot = total
>>
>> or:
>>
>>    Atom1 s + Atom1 p = Atom1 tot
>>
>> When I integrate the total DOS (column 2 of the output corresponding to 
>> the above tetra input) over -20eV to 0eV, I got 16.004e which is very 
>> close to 16e I am expecting in the in this region (I am basically 
>> missing 4*2 1s electrons which are deeper than my energy window). But 
>> the same integral for Atom1 tot (column 3 in the output) gives 1.4285e 
>> whereas for Atom2 tot (column 8 in the output) it gives 8.5117e. Their 
>> sum is 9.9404e...
>>
>> I assume it is tricky to try to distinguish which electron belongs to 
>> which atom in solid state but still I would expect that the sum of these 
>> two would be give the total DOS.
>>
>> Could any help me either how to get out of this (can I simply 
>> renormalise the PDOSes in order to get correct number of electrons?) or 
>> tell me where my thinking goes wrong?
>>
>> Many thanks in advance,
>> David
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