<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:st1="urn:schemas:contacts" 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 11 (filtered medium)">
<o:SmartTagType namespaceuri="urn:schemas:contacts" name="GivenName"/>
<!--[if !mso]>
<style>
st1\:*{behavior:url(#default#ieooui) }
</style>
<![endif]-->
<style>
<!--
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman";}
a:link, span.MsoHyperlink
{color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Times New Roman";
color:windowtext;
font-weight:normal;
font-style:normal;
text-decoration:none none;}
@page Section1
{size:8.5in 11.0in;
margin:1.0in 1.25in 1.0in 1.25in;}
div.Section1
{page:Section1;}
-->
</style>
</head>
<body lang=EN-US link=blue vlink=purple>
<div class=Section1>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Dear <st1:GivenName
w:st="on">Stefaan</st1:GivenName>,<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Thanks for sending the
reference of Prof.Blaha's marvelous paper. I have one final clarification to
seek on spin orbit coupling. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>As suggested, I have gone
through the mailing list as well as the users guide but could not get the
solution. I did not find any discussion on this issue as well. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>The problem is as
follows: <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>In case of fcc Th, we
have only one atomic position. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>If we have AB2 system,
where B's are nonequivalent (and are not light elements!!!), then The structure
file and during the initialization, it is seen there are 3 atoms in the cell. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>If we want to do a spin
orbit calculation, then case.inso should be changed as <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>3<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>1 -2.07 0.005<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>2 -1.38 0.005<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>3 -1.38 0.005<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>2 and 3 corresponds to B
which are nonequivalent Am I right Stefaan? <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>In case of very
complicated structures such as alpha-U, then do we have to repeat the 6th line
of the case.inso for the same atom (that is U) "n" number of times (n
non-equivalent positions) or mentioning it only once will do. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I understand for
different atoms but I have this doubt for a single atom which have more than
one equivalent positions. <o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Could you please clarify?
<o:p></o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
</div>
</body>
</html>