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.maus...@ac.rwth-aachen.de
______________________________________________________________________
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