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

[Mausolf, Bernhard]

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!


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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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