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

[Kevin Kramer]

Dear Prof. Blaha,

thanks for the quick response, that clears things up for me!
My struct file is correct and shows the right multiplicities and so does my
actual .qtl file. The header shown in the email is erroneous because I
copy-pasted it line by line from a terminal window where I couldn't select
multiple lines at once and forgot to adjust the multiplicity afterwards.
Silly!
Thanks again and best regards,

Kevin

2018-03-02 17:37 GMT+01:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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-- 
Kevin Kramer
PhD Candidate
Laboratory for Quantum Matter Research
<http://www.physik.uzh.ch/groups/chang/>
Physik Institut, Universität Zürich <http://www.physik.uzh.ch/>
Winterthurerstrasse 190
8057 Zürich
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