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</o:shapelayout></xml><![endif]--></head><body lang=DE link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'>Dear Mr Blaha,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'>thank you for your quick response. Please correct me if I’m wrong, but according to the efg2 paper by Cottenier and Koch one is supposed to multiply the EFG Main Directions given in the Local Coordinate System by the <u>inverse </u>Local Rotation Matrix from the struct file in order to get the Main Directions in Wiens Global Coordinate System. If I do that for SG-139 for the two Aluminum sites, it results in Vzz Main Directions parallel to c for both sites. If I do the same procedure, for instance, for Atom Al1 in SG-123, it results in a [0 1 0] direction for Vzz. The LRM from the struct file for Al1 is [0 1 0;0 0 1;1 0 0]; the corresponding inverse LRM is [0 0 1;1 0 0;0 1 0]. This Matrix multiplied by the Vzz direction in the Local Coordinate System, which is [1 0 0], yields the vector [0 1 0]. I always thought that I was already done at this point and that the main directions are comparable for both structures. Do I need to take an extra step and consider the direction modifications from the outputs file in order to make the MDs in the Global Coordinate System comparable?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'>I’m sorry that it’s taking me so long to get it.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'>Thanks for your help,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'>best regards<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'>Alex Korthaus<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext'><o:p> </o:p></span></p><table class=MsoNormalTable border=0 cellspacing=0 cellpadding=0><tr><td nowrap valign=top style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal align=right style='text-align:right'><b>Subject: <o:p></o:p></b></p></td><td style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal>Re: [Wien] supplement to EFG orientation divergence in supercell calculations<o:p></o:p></p></td></tr><tr><td nowrap valign=top style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal align=right style='text-align:right'><b>Date: <o:p></o:p></b></p></td><td style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal>Mon, 23 Feb 2015 18:09:01 +0100<o:p></o:p></p></td></tr><tr><td nowrap valign=top style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal align=right style='text-align:right'><b>From: <o:p></o:p></b></p></td><td style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal>Peter Blaha <a href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a><o:p></o:p></p></td></tr><tr><td nowrap valign=top style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal align=right style='text-align:right'><b>Reply-To: <o:p></o:p></b></p></td><td style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal>A Mailing list for WIEN2k users <a href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><o:p></o:p></p></td></tr><tr><td nowrap valign=top style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal align=right style='text-align:right'><b>To: <o:p></o:p></b></p></td><td style='padding:0cm 0cm 0cm 0cm'><p class=MsoNormal>A Mailing list for WIEN2k users <a href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><o:p></o:p></p></td></tr></table><p class=MsoNormal style='margin-bottom:12.0pt'><o:p> </o:p></p><pre>I guess you gave the answer yourself !<o:p></o:p></pre><pre><o:p> </o:p></pre><pre>In SG 193 the local rotation matrices are always leaving the z axis along the crystallographic c axis.<o:p></o:p></pre><pre><o:p> </o:p></pre><pre>In SG 123, however, you have different loc.rots, which interchange x and z.Thus some of the EFGs<o:p></o:p></pre><pre>point into the local x-direction, which is the global z anyway. You need toconsider for each site<o:p></o:p></pre><pre>the corresponding local rotatation matrix.<o:p></o:p></pre><pre><o:p> </o:p></pre><pre>Check case.outputs (bottom), where it tells you also how the directions aremodified because of some<o:p></o:p></pre><pre>highest symmetry element showing into x.<o:p></o:p></pre><pre><o:p> </o:p></pre><pre>Am 23.02.2015 um 17:02 schrieb Alexander Korthaus:<o:p></o:p></pre><pre>> 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></pre><pre>><o:p> </o:p></pre><pre>> Regards,<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>> A. Korthaus<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>> *Von:*Alexander Korthaus [<a href="mailto:alexander.korthaus@ac.rwth-aachen.de">mailto:alexander.korthaus@ac.rwth-aachen.de</a>]<o:p></o:p></pre><pre>> *Gesendet:* Montag, 23. Februar 2015 16:16<o:p></o:p></pre><pre>> *An:* '<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>'<o:p></o:p></pre><pre>> *Betreff:* EFG orientation divergence in supercell calculations<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>> Dear colleagues,<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>> I’m having a problem calculating the absolute EFG tensor orientations of BaAl4 in its original structure (spacegroup 139), a supercell (spacegroup123, a‘ = 2a) and in its<o:p></o:p></pre><pre>> 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<o:p></o:p></pre><pre>> 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<o:p></o:p></pre><pre>> 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<o:p></o:p></pre><pre>> 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‘<o:p></o:p></pre><pre>> EFG directions. I attached two files to this email, each showing the lastiteration step from the scf file for the original structure (SG_139.txt) and the superstructure<o:p></o:p></pre><pre>> (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></pre><pre>><o:p> </o:p></pre><pre>> Thanks in advance,<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>> best regards,<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>> Alex Korthaus<o:p></o:p></pre><pre>><o:p> </o:p></pre><pre>><o:p> </o:p></pre><pre>><o:p> </o:p></pre><pre>> _______________________________________________<o:p></o:p></pre><pre>> Wien mailing list<o:p></o:p></pre><pre>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></pre><pre>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></pre><pre>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></pre><pre>><o:p> </o:p></pre><pre><o:p> </o:p></pre><pre>-- <o:p></o:p></pre><pre>-----------------------------------------<o:p></o:p></pre><pre>Peter Blaha<o:p></o:p></pre><pre>Inst. Materials Chemistry, TU Vienna<o:p></o:p></pre><pre>Getreidemarkt 9, A-1060 Vienna, Austria<o:p></o:p></pre><pre>Tel: +43-1-5880115671<o:p></o:p></pre><pre>Fax: +43-1-5880115698<o:p></o:p></pre><pre>email: <a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><o:p></o:p></pre><pre>-----------------------------------------<o:p></o:p></pre><pre>_______________________________________________<o:p></o:p></pre><pre>Wien mailing list<o:p></o:p></pre><pre><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></pre><pre><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></pre><pre>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></pre><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:windowtext;mso-fareast-language:EN-US'><o:p> </o:p></span></p></div></body></html>