<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:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
{font-family:"Comic Sans MS";
panose-1:3 15 7 2 3 3 2 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
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-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page Section1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
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 bgcolor=white lang=EN-US link=blue vlink=purple>
<div class=Section1>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Dear Kesong,<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>I have successfully tested Andrea’s epsilon.x against
aluminum under QE-3.2.3. There is a problem with the off-diagonal
elements (which should be zero for a cubic symmetry) and I don’t know if
he’s had a chance to fix that yet. For cubic systems, the code works
fine.<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>-Paul Grant<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div>
<p class=MsoNormal><b><i><span style='font-size:13.5pt;font-family:"Comic Sans MS";
color:#1F497D'>Paul M. Grant, PhD</span></i></b><span style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Principal, W2AGZ Technologies</span></b><span style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>Visiting Scholar, Applied Physics, Stanford University</span></b><span
style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>EPRI Science Fellow (Retired)</span></b><span style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'>IBM Research Staff Member Emeritus</span></b><span
style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><a href="mailto:w2agz@pacbell.net"><b><span style='color:#1F497D;
text-decoration:none'>w2agz@pacbell.net</span></b></a></span><span
style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:#1F497D'><a href="http://www.w2agz.com/"><b><span style='color:#1F497D;
text-decoration:none'>http://www.w2agz.com</span></b></a></span><span
style='color:#1F497D'><o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'> <o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'> <o:p></o:p></span></p>
</div>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span
style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>yupiaofei(SDU)<br>
<b>Sent:</b> Friday, December 14, 2007 7:45 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Optical properties<o:p></o:p></span></p>
</div>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<div>
<p class=MsoNormal>Dear Andrea,<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>According to your guidance, I compiled the epsilon.x
successfully, but I have two questions,<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>i. I tested the epsilon.x, and it could read
the outputfile by PWSCF3.2. However, it can't read the save file by <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>PW3.0. Is that true?<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>ii. The epsilon.x cann't support the ultra soft PP?<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>sincerely<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>Kesong Yang<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>School of Physics and Microelectronics<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal>Shandong University, Jinan 250100, People’s Republic
of China<o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <o:p></o:p></p>
</div>
</div>
</body>
</html>