<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 14 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.E-MailFormatvorlage17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";
mso-fareast-language:EN-US;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 2.0cm 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]--></head><body lang=DE link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear Wien2k users,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>I'm currently experiencing some problems transferring the <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>EFG main direction vectors into the actual crystal structure<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>in diamond. I did all the conversions according to Koch and Cottenier<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>which result in an orthogonal efg axes system in diamond, so everything<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>is fine up to that point. The crystal structure I'm working on is hexagonal<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>and contains only one crystallographic Ga site. The Ga atoms form triangular<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>units in the structure, thus it would not make sense if the efg main directions<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>pointed in the same direction for each Ga atom within a Ga3-unit. The orthogonal<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>efg coordinate system needs to be turned by 120 degrees towards the neighbouring<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Ga atom.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Looking at the output2 file, I find a section where the local rotation matrix<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>is listed for each site followed by a number of matrices consisting of only zeros,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>ones and negative ones, each applying for a certain atom position. I assume that these<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>matrices contain the desired information, but I unfortunately have no clue how<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>to use them. If there is anybody who knows how to solve this problem I would<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>really appreciate your help.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Thanks in advance,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Alex<o:p></o:p></span></p></div></body></html>