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</o:shapelayout></xml><![endif]--></head><body lang=DE link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span style='color:#1F497D'>I forgot to include the struct files. EFG orientations do not make a lot of sense without the corresponding Local Rotation Matrices.<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>Regards,<o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'>A. Korthaus<o:p></o:p></span></p><p class=MsoNormal><a name="_MailEndCompose"><span style='color:#1F497D'><o:p> </o:p></span></a></p><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal><b><span style='mso-fareast-language:DE'>Von:</span></b><span style='mso-fareast-language:DE'> Alexander Korthaus [mailto:alexander.korthaus@ac.rwth-aachen.de] <br><b>Gesendet:</b> Montag, 23. Februar 2015 16:16<br><b>An:</b> 'Wien@zeus.theochem.tuwien.ac.at'<br><b>Betreff:</b> EFG orientation divergence in supercell calculations<o:p></o:p></span></p></div></div><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Dear colleagues,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’m having a problem calculating the absolute EFG tensor orientations of BaAl4 in its original structure (spacegroup 139), a supercell (spacegroup 123, a‘ = 2a) and in its original structure with no symmetry (P1). While the resulting EFG orientations are comparable and seem to make sense for the original structure and the equivalent cell in P1, EFG orientations obtained from supercell calculations turn out to point in quite different directions. In SG-139 Vzz points along the crystallographic c-axis for both of the two inequivalent Aluminum sites. In SG-123 however, two different orientations of Vzz are found for the Aluminum atoms, one pointing along and one perpendicular to the c-axis. I’ve experienced this behaviour for quite a few different structures and lattices besides BaAl4. It is always the supercell calclulations showing the ‚wrong‘ EFG directions. I attached two files to this email, each showing the last iteration step from the scf file for the original structure (SG_139.txt) and the superstructure (SG_123.txt). I would appreciate it a lot if anyone could help me figure out what I’m doing wrong.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks in advance,<o:p></o:p></p><p class=MsoNormal>best regards,<o:p></o:p></p><p class=MsoNormal>Alex Korthaus<o:p></o:p></p></div></body></html>