[Wien] Format of CASE.qtl file/band-character comparability

[Peter Blaha]

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

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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