<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 12 (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:"\B9D1\C740 \ACE0\B515";
panose-1:2 11 5 3 2 0 0 2 0 4;}
@font-face
{font-family:"\@\B9D1\C740 \ACE0\B515";
panose-1:2 11 5 3 2 0 0 2 0 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
text-align:justify;
text-justify:inter-ideograph;
text-autospace:none;
word-break:break-hangul;
font-size:10.0pt;
font-family:"\B9D1\C740 \ACE0\B515";}
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.EmailStyle17
{mso-style-type:personal-compose;
font-family:"\B9D1\C740 \ACE0\B515";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;}
/* Page Definitions */
@page Section1
{size:612.0pt 792.0pt;
margin:3.0cm 72.0pt 72.0pt 72.0pt;}
div.Section1
{page:Section1;}
-->
</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=KO link=blue vlink=purple>
<div class=Section1>
<p class=MsoNormal><span lang=EN-US>Dear Wien2k users,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>There</span>’<span lang=EN-US>s a minor bug
in qtl program with SO calculation.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>When qsplit values in case.inq file for
different atoms are not the same, for example, in the following case.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>----------------------case.inq-------------<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>-9.0
3.0
Emin Emax<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
2
number of atoms<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> 1 0 1
0 iatom,qsplit,symmetrize,locrot<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>4 0 1 2
3 nL, l-values<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> 2 -2 1
0 iatom,qsplit,symmetrize,locrot<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>4 0 1 2
3 nL, l-values<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>Partial DOS for the 1<sup>st</sup> atom can
be wrong.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>This is something to do with </span>“<span
lang=EN-US>fix for SO-vector, but nonrel. Basis</span>”<span lang=EN-US> in
qtlmain.f<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>In l2main.f, by adding the following lines
in the very beginning of JATOM loop (DO 50 JATOM=1,NAT)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>to remind l2main that each atom can have
different iso value, this can be fixed<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>-----------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class=MsoNormal style='text-indent:55.0pt'><span lang=EN-US>if(SO)then<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
iso=2 ! s-o calculation, but
nonrelativistic basis<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
if(nm(jatom).lt.80)then ! exclude density matrix
calculation<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
if(nm(jatom).ne.-1)then
! exclude relativistic basis<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
if(nm(jatom).ne.0)then ! exclude relativistic basis<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
if(nm(jatom).ne.6)then ! exclude user defined basis<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
iso=1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
endif<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
endif<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
endif<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
endif<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
endif<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>In addition, l2main needs </span>“<span
lang=EN-US>so</span>”<span lang=EN-US> : Call L2main(</span>……<span lang=EN-US>.,so)
in qtlmain.f<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>SUBROUTINE
L2MAIN(cmplx,nsymop,popmat,qtlfn,so) <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>And one may need </span>“<span lang=EN-US>LOGICAL
so</span>”<span lang=EN-US> in l2main.f<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>Regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Kyoo Kim<o:p></o:p></span></p>
<p class=MsoNormal><b><span lang=EN-US><o:p> </o:p></span></b></p>
</div>
</body>
</html>