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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 :
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<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>
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