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<p>Dear All,</p>
<p>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. </p>
<p>Questions:</p>
<p>1. Should we find a significant difference to the decomposed DOS based on orbital symmetry?<br>
</p>
<p>2. Which qsplit and isplit values are suitable for this purpose? </p>
<p>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.</p>
<p>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?</p>
<p><br>
</p>
<p>Thanks in advance! <br>
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<p><br>
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<div style="font-size:13px" align="left"><font size="2"><span style="font-size:10pt">____________________________________________________________________<br>
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Dipl.-Chem. Bernhard Mausolf<br>
RWTH Aachen University<br>
Institut für Anorganische Chemie (IAC)</span></font><br>
<font size="2"><span style="font-size:10pt"></span></font><font size="2"><span style="font-size:10pt">Arbeitskreis für moderne Strukturanalytik komplexer chemischer Systeme<br>
Landoltweg 1<br>
D-52074 Aachen<br>
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Tel.: 0241-80-90106<br>
Email: bernhard.mausolf@ac.rwth-aachen.de<br>
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