[Wien] Question about QSPLIT and ISPLIT for changing orientation of calculated decomposed DOS

[Peter Blaha]

1) Yes of course (at least when the rotated EFG-coordinate system is 
very different from the original one) the orbital decomposition depends 
fully on the coordinate system.

2) Using    x lapw2 -qtl    you are always working in the corresponding 
"local rotation matix" coordinate system. Furthermore, you should NOT 
play with ISPLIT !! Setting it to 8 (if it was -2) will NOT give a 
correct decomposition (unless you use a k-mesh in the full BZ !!)

On the other hand, if the EFG has an arbitrary direction, you should 
have isplit=8 anyway and cannot use -2 ??

3) The only possibility is using    x qtl  where you can define via 
case.inq your "private" coordinate system.

PS: Experiment first with simple changes, where you know what should 
come out. Eg. exchange x and y, so that a xz orbital becomes yz; or 
rotate by 45 degrees, so that x2-y2 becomes xy; ... until you know what 
you should do.


On 03/29/2016 12:55 PM, Mausolf, Bernhard wrote:
> Dear All,
>
> I'd like to calculate the decomposed DOS for a Mn3C-System (orthorombic,
> Spacegroup Pnma, #62) in the directions of the calculated EFG tensors.
> We want to compare the decomposed DOS based on orbital symmetries
> (qsplit -2 and isplit 8, default input) with those in the direction of
> the calculated EFG tensors.
>
> Questions:
>
> 1. Should we find a significant difference to the decomposed DOS based
> on orbital symmetry?
>
> 2. Which qsplit and isplit values are suitable for this purpose?
>
> Based on the EFG textbook from Mr. Cottenier, we are able to extract
> the matrices of the EFG tensors and therefore get the directions in the
> global coordination system.
>
> 3. Or do we have to use the symmetrize option in the case.inq file,
> change it to 1, then change the loro value to 2 and take the directions
> of the EFG for hz kz lz and hx kx lx?
>
>
> Thanks in advance!
>
>
> ____________________________________________________________________
>
> Dipl.-Chem. Bernhard Mausolf
> RWTH Aachen University
> Institut für Anorganische Chemie (IAC)
> Arbeitskreis für moderne Strukturanalytik komplexer chemischer Systeme
> Landoltweg 1
> D-52074 Aachen
>
> Tel.:           0241-80-90106
> Email:         bernhard.mausolf at ac.rwth-aachen.de
>
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>
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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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