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<p class=MsoNormal><span style='color:#1F497D'>Dear Xavier, <o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>Thanks a lot for your help. <o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'>I have changed the Emin value in
case.int and run Tetra again and it worked. <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'>With kind regards<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'>Emanuela <o:p></o:p></span></p>
<p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p>
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<p class=MsoNormal><b><span lang=EN-US style='font-size:10.0pt;font-family:
"Tahoma","sans-serif";color:windowtext'>From:</span></b><span lang=EN-US
style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Rocquefelte<br>
<b>Sent:</b> 11 February 2010 17:57<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] rutile DOS<o:p></o:p></span></p>
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<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>One more comment.You do not need to rerun lapw1 (and
particularly you should not change Emax to better see semi-core or core
levels). <br>
You just need to rerun TETRA after changing Emin in the input file of TETRA
(case.int). <br>
<br>
Hope that this explanation will help you to better figure out how DOS
calculations are realized.<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
Liberti, Emanuela a écrit : <o:p></o:p></p>
<p class=MsoNormal>Dear Wien2k users and developers, <o:p></o:p></p>
<p class=MsoNormal>I am running Wien2k_08 using a Windows XP terminal and
connecting to a Linux server using Putty and Cygwin.<o:p></o:p></p>
<p class=MsoNormal>I am calculating the DOS of TiO<sub>2</sub> rutile using the
<i>w2web</i> interface.<o:p></o:p></p>
<p class=MsoNormal>The calculated DOS is provided in the energy range -10 – 15
eV, whereas the lowest valence bands ( -17 eV) are not displayed. I increased
the energy range in case.in1 (as suggested in the FAQ’s), rerun the SCF and
tetra via interface and nothing changed. <o:p></o:p></p>
<p class=MsoNormal>Can you please help me? <o:p></o:p></p>
<p class=MsoNormal>With kind regards, <o:p></o:p></p>
<p class=MsoNormal>Emanuela Liberti<o:p></o:p></p>
<pre><o:p> </o:p></pre><pre style='text-align:center'>
<hr size=4 width="90%" align=center>
</pre><pre><o:p> </o:p></pre><pre>_______________________________________________<o:p></o:p></pre><pre>Wien mailing list<o:p></o:p></pre><pre><a
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></pre><pre><a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></pre><pre> <o:p></o:p></pre>
<p class=MsoNormal><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p> </o:p></span></p>
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