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Did you change the emin value in the case.int file ?<br>
By default Emin = -0.5 Ry, so you must change this value to -1.5 Ry for
instance. <br>
<br>
Title<br>
<big><big> -1.50</big></big> 0.002 1.500 0.003 EMIN, DE, EMAX,
Gauss-broadening(>;de)<br>
1 NUMBER OF DOS-CASES specified below<br>
0 1 total atom, case=column in qtl-header, label<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<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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