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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>I have sent proper input files to you in a
separate mail.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Trond Brudevoll<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>Fra:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b><span style='font-weight:bold'>På vegne av</span></b> ? ?<br>
<b><span style='font-weight:bold'>Sendt:</span></b> 6. november 2006 13:10<br>
<b><span style='font-weight:bold'>Til:</span></b>
wien@zeus.theochem.tuwien.ac.at<br>
<b><span style='font-weight:bold'>Emne:</span></b> [Wien] LDA+U</span></font><o:p></o:p></p>
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<p class=MsoNormal><font size=3 face=SimSun><span style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face=SimSun><span style='font-size:12.0pt'>Dear
Trond and all users:<br>
</span></font><font face="Times New Roman"><span style='font-family:"Times New Roman"'> </span></font>
Thank you for your information about LDA+U in my study of HgTe. I set U=7.5 and
I got the negative band gap .It's -0.3. That is in accordance with the
experimental value. But the energy band of using LDA+U is very different from
that of using LDA,that is set U=0.I'm very puzzled with it. Could you tell me
something about it?<br>
<font face="Times New Roman"><span style='font-family:"Times New Roman"'> </span></font>
On the other hand,if I want to go on with my calculation about properties of
HgTe and HgSe, for example its transport properties, which method should I
select?LDA+U or not? or other methods.Whether or not that will influence the
result.<br>
<font face="Times New Roman"><span style='font-family:"Times New Roman"'> </span></font>
Thank you for advance. I will look forward to your reply.<br>
<font face="Times New Roman"><span style='font-family:"Times New Roman"'> </span></font>
Mary<o:p></o:p></p>
<p><font size=3 face=SimSun><span style='font-size:12.0pt'> <o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=SimSun><span style='font-size:12.0pt'><a
href="http://music.yahoo.com.cn/?source=mail_mailbox_footer" target=blank>Mp3<span
lang=ZH-CN>疯狂搜</span>-<span lang=ZH-CN>新歌热歌高速下 </span></a><o:p></o:p></span></font></p>
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