<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:"Malgun Gothic";
panose-1:2 11 5 3 2 0 0 2 0 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
{font-family:"Malgun Gothic";
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;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
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;
font-family:"Malgun Gothic";
color:#1F497D;}
span.EmailStyle18
{mso-style-type:personal-reply;
font-family:"Malgun Gothic";
color:#1F497D;}
..MsoChpDefault
{mso-style-type:export-only;}
@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 style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'>Dear Gianluca,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'>The indices in the _hr.dat file refer to the final MLWFs as they
are ordered in seedname.wout not to the initial projection orbitals. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'>It</span><span style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'>’<span lang=EN-US>s very likely that the order is the same
if it</span>’<span lang=EN-US>s an isolated atom, but in crystal due to
broken symmetry the axis of your dz2-like orbital may not be the z-axis in the
Cartesian coordinate and the order of the final MLWFs is not necessarily the
same as that of the initial projection orbitals.<o:p></o:p></span></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'>So the initial sequence of the projection orbitals doesn</span><span
style='font-size:10.0pt;font-family:"Malgun Gothic";color:#1F497D'>’<span
lang=EN-US>t really matter and one needs to plot MLWFs to check how they look
like. <o:p></o:p></span></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:10.0pt;font-family:"Malgun Gothic";
color:#1F497D'>Young-Su<o:p></o:p></span></p>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'>
<p class=MsoNormal><b><span lang=EN-US style='font-size:10.0pt;font-family:
"Tahoma","sans-serif"'>From:</span></b><span lang=EN-US style='font-size:10.0pt;
font-family:"Tahoma","sans-serif"'> wannier-bounces@quantum-espresso.org
[mailto:wannier-bounces@quantum-espresso.org] <b>On Behalf Of </b>Gianluca
Giovannetti<br>
<b>Sent:</b> Friday, March 12, 2010 12:28 AM<br>
<b>To:</b> wannier@quantum-espresso.org<br>
<b>Subject:</b> [Wannier] question about the list of wannier functions in
_hr.dat file<o:p></o:p></span></p>
</div>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><span lang=EN-US>Dear All,<br>
<br>
this forum is very usefull. :-)<br>
<br>
i`m working with Wannier90 and i have some questions.<br>
in my runs i print the _hr.dat file.<br>
<br>
i`m calculating the Hlda(n,m,R) for 10 states around Fermi level for FeAs
systems.<br>
In the unit cell i have two Fe sites.<br>
<br>
in my input file i have:<br>
<br>
begin projections<br>
Fe:dz2;dxz;dyz;dx2-y2;dxy<br>
end projections<br>
<br>
By the line command:<br>
<br>
grep "0 0 0" FeSe_hr.dat<br>
<br>
i get:<br>
<br>
0 0 0
1 1 8.516174 0.000000<br>
0 0 0
2 1 0.000001 0.000000<br>
0 0 0 3
1 0.000000 0.000000<br>
0 0 0
4 1 0.000002 0.000000<br>
0 0 0
5 1 0.000000 0.000000<br>
0 0 0
6 1 0.075578 0.000000<br>
0 0 0
7 1 0.102644 0.000000<br>
0 0 0
8 1 0.102644 0.000000<br>
0 0 0
9 1 -0.000001 0.000000<br>
0 0 0
10 1 -0.357947 0.000000<br>
0 0 0
1 2 0.000001 0.000000<br>
0 0 0
2 2 8.941824 0.000000<br>
0 0 0
3 2 0.000000 0.000000<br>
0 0 0
4 2 0.000000 0.000000<br>
0 0 0
5 2 0.000000 0.000000<br>
0 0 0
6 2 0.102644 0.000000<br>
0 0 0
7 2 -0.259530 0.000000<br>
0 0 0
8 2 -0.144764 0.000000<br>
0 0 0
9 2 0.249764 0.000000<br>
0 0 0
10 2 0.342486 0.000000<br>
0 0 0
1 3 0.000000 0.000000<br>
0 0 0
2 3 0.000000 0.000000<br>
0 0 0
3 3 8.941823 0.000000<br>
0 0 0
4 3 0.000000 0.000000<br>
0 0 0
5 3 0.000000 0.000000<br>
0 0 0
6 3 0.102644 0.000000<br>
0 0 0
7 3 -0.144766 0.000000<br>
0 0 0
8 3 -0.259530 0.000000<br>
0 0 0
9 3 -0.249764 0.000000<br>
0 0 0
10 3 0.342488 0.000000<br>
0 0 0
1 4 0.000002 0.000000<br>
0 0 0
2 4 0.000000 0.000000<br>
0 0 0
3 4 0.000000 0.000000<br>
0 0 0
4 4 9.039320 0.000000<br>
0 0 0
5 4 0.000000 0.000000<br>
0 0 0
6 4 0.000001 0.000000<br>
0 0 0
7 4 0.249764 0.000000<br>
0 0 0
8 4 -0.249764 0.000000<br>
0 0 0
9 4 -0.201579 0.000000<br>
0 0 0
10 4 0.000001 0.000000<br>
0 0 0
1 5 0.000000 0.000000<br>
0 0 0
2 5 0.000000 0.000000<br>
0 0 0
3 5 0.000000 0.000000<br>
0 0 0
4 5 0.000000 0.000000<br>
0 0 0
5 5 8.381603 0.000000<br>
0 0 0
6 5 -0.357947 0.000000<br>
0 0 0
7 5 0.342488 0.000000<br>
0 0 0
8 5 0.342486 0.000000<br>
0 0 0
9 5 -0.000001 0.000000<br>
0 0 0
10 5 -0.437603 0.000000<br>
0 0 0
1 6 0.075578 0.000000<br>
0 0 0
2 6 0.102644 0.000000<br>
0 0 0
3 6 0.102644 0.000000<br>
0 0 0
4 6 0.000001 0.000000<br>
0 0 0
5 6 -0.357947 0.000000<br>
0 0 0
6 6 8.516174 0.000000<br>
0 0 0
7 6 0.000000 0.000000<br>
0 0 0
8 6 0.000001 0.000000<br>
0 0 0
9 6 -0.000002 0.000000<br>
0 0 0
10 6 0.000000 0.000000<br>
0 0 0
1 7 0.102644 0.000000<br>
0 0 0
2 7 -0.259530 0.000000<br>
0 0 0
3 7 -0.144766 0.000000<br>
0 0 0
4 7 0.249764 0.000000<br>
0 0 0
5 7 0.342488 0.000000<br>
0 0 0
6 7 0.000000 0.000000<br>
0 0 0
7 7 8.941823 0.000000<br>
0 0 0
8 7 0.000000 0.000000<br>
0 0 0
9 7 0.000000 0.000000<br>
0 0 0
10 7 0.000000 0.000000<br>
0 0 0
1 8 0.102644 0.000000<br>
0 0 0
2 8 -0.144764 0.000000<br>
0 0 0
3 8 -0.259530 0.000000<br>
0 0 0
4 8 -0.249764 0.000000<br>
0 0 0
5 8 0.342486 0.000000<br>
0 0 0
6 8 0.000001 0.000000<br>
0 0 0
7 8 0.000000 0.000000<br>
0 0 0
8 8 8.941824 0.000000<br>
0 0 0
9 8 0.000000 0.000000<br>
0 0 0
10 8 0.000000 0.000000<br>
0 0 0
1 9 -0.000001 0.000000<br>
0 0 0
2 9 0.249764 0.000000<br>
0 0 0
3 9 -0.249764 0.000000<br>
0 0 0
4 9 -0.201579 0.000000<br>
0 0 0
5 9 -0.000001 0.000000<br>
0 0 0
6 9 -0.000002 0.000000<br>
0 0 0
7 9 0.000000 0.000000<br>
0 0 0
8 9 0.000000 0.000000<br>
0 0 0
9 9 9.039320 0.000000<br>
0 0 0
10 9 0.000000 0.000000<br>
0 0 0
1 10 -0.357947 0.000000<br>
0 0 0
2 10 0.342486 0.000000<br>
0 0 0
3 10 0.342488 0.000000<br>
0 0 0
4 10 0.000001 0.000000<br>
0 0 0
5 10 -0.437603 0.000000<br>
0 0 0
6 10 0.000000 0.000000<br>
0 0 0
7 10 0.000000 0.000000<br>
0 0 0
8 10 0.000000 0.000000<br>
0 0 0
9 10 0.000000 0.000000<br>
0 0 0
10 10 8.381603 0.000000<br>
<br>
the numbers referring to 1 1 ,2 2 , 3 3 , 4 4 , 5 5 and so on are eigenvalues
of the 10 d states.<br>
Is 1 referring to dz2, 2 referring to dxz, 3 referring to dyz, 4 referring to
dx2-y2, 5 referring to dxy?<br>
<br>
Is like this as i put in file.win;<br>
<br>
begin projections<br>
Fe:dz2;dxz;dyz;dx2-y2;dxy<br>
end
projections
?<br>
<br>
Is this order important?<br>
<br>
What about if i use:<br>
<br>
begin projections<br>
Fe:dz2;dxz;dyz;dxy;dx2-y2<br>
end
projections
?<br>
<br>
Should i read the file _hr.dat consistently? <br>
<br>
<br>
thank you.<br>
<br>
cheers,<br>
<br>
Gianluca<o:p></o:p></span></p>
</div>
</body>
</html>