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
