Re: [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 :

> 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
> BAND1
>   -3.18669  1 0.00.0 0.0 0.0 0.0 0.0 0.0
> 0.0 0.0 0.0
>   -3.18669  2 0.997580.0 0.49879 0.0 0.49879 0.0 0.0
> 0.0 0.0 0.0
>   -3.18669  3 0.000100.0 0.2 0.0 0.2 0.2 0.0
> 0.1 0.1 0.0
>
> 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
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-- 
Kevin Kramer
PhD Candidate
Laboratory for Quantum Matter Research

Physik Institut, Universität Zürich 
Winterthurerstrasse 190
8057 Zürich
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Re: [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
BAND1
  -3.18669  1 0.00.0 0.0 0.0 0.0 0.0 
0.0 0.0 0.0 0.0
  -3.18669  2 0.997580.0 0.49879 0.0 0.49879 0.0 
0.0 0.0 0.0 0.0
  -3.18669  3 0.000100.0 0.2 0.0 0.2 0.2 
0.0 0.1 0.1 0.0


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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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