You are actually interpreting everything correctly. The only thing:
The "tot" column (3) contains the multiplicity, while the l=0,1,...
contributions don't, they are for a single atom.
So I'm claiming that the header in your file shows wrong multiplicity:
JATOM 1 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
JATOM 2 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
JATOM 3 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
BAND 1
-3.18669 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
-3.18669 2 0.99758 0.00000 0.49879 0.00000 0.49879 0.00000
0.00000 0.00000 0.00000 0.00000
-3.18669 3 0.00010 0.00000 0.00002 0.00000 0.00002 0.00002
0.00000 0.00001 0.00001 0.00000
For CaMn2Sb2 the 3 atoms cannot have MULT=1 !!??
I bet you have MULT=2 for atom 2 ?? (check your struct file.
PS: Where does this qtl file come from ?? In my cases, the multiplicity
is printed correctly ??
On 03/02/2018 05:04 PM, Kevin Kramer wrote:
Now the thing I don't understand is the fact that column 3 contains just
the sum of all the following numbers, but these numbers already contain
sums amongst themselves. In the
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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