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<p><font face="Times New Roman">An additional comment:</font></p>
<p><font face="Times New Roman"><br>
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<p><font face="Times New Roman">You might consider upgrading from
13.1 to the latest WIEN2k version (17.1) because of the dynamical
Emax in case.in1(c) [1].<br>
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<p><font face="Times New Roman"><br>
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<p><font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html</a><br>
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<p><font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03255.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03255.html</a><br>
</font></p>
<p><font face="Times New Roman">[3]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03257.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03257.html</a><br>
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<div class="moz-cite-prefix">On 7/15/2017 7:26 AM, Xavier
Rocquefelte wrote:<br>
</div>
<blockquote type="cite"
cite="mid:a03d3110-f4f0-423d-8454-f5f9d71f3cff@univ-rennes1.fr">
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<p>Dear Bingrui Peng</p>
<p>What are the eigenvalues and how many bands do you have in the
valence states. <br>
</p>
<p>When you did "x lapw1 -band" what was the energy range of your
calculation. <br>
</p>
<p>Look at the case.output1 file, it contains the eigenvalues for
each k-points. You will then see the number of bands and energy
range. <br>
</p>
<p>Cheers</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 15/07/2017 à 12:57, Peng Bingrui a
écrit :<br>
</div>
<blockquote
cite="mid:HK2PR0301MB10263A8FE251B12D987AEC9BA8A20@HK2PR0301MB1026.apcprd03.prod.outlook.com"
type="cite">
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<div id="divtagdefaultwrapper"
style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;"
dir="ltr"> Dear wien2k community
<div><br>
</div>
<div>I'm running WIEN2K of 13 version on Linux system. </div>
<div><br>
</div>
<div>My case.insp is like this:</div>
<div>-------------------------------------------------------------------------------------------------------------------------------</div>
<div>
<div>### Figure configuration</div>
<div> 5.0 3.0 # paper offset
of plot</div>
<div>10.0 15.0 # xsize,ysize [cm]</div>
<div> 1.0 4 # major ticks,
minor ticks</div>
<div> 1.0 1 # character
height, font switch</div>
<div> 1.1 2 4 # line width,
line switch, color switch</div>
<div>### Data configuration </div>
<div>-14.0 28.0 2 # energy range,
energy switch (1:Ry, 2:eV)</div>
<div>1 0.6847884066 # Fermi switch,
Fermi-level (in Ry units)</div>
<div>1 99 # number of
bands for heavier plotting 1,1</div>
<div>0 1 1.0 # jatom, jtype,
size of heavier plotting </div>
<div>-------------------------------------------------------------------------------------------------------------------------------</div>
</div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">I want to get 99 bands
plotted, but there are only 80</span><span
style="font-size: 12pt;"> bands </span><span
style="font-size: 12pt;">shown when I open case.bands.agr.
And note that although I set the energy range to be (<span
style="font-family: Calibri, Helvetica, sans-serif,
EmojiFont, 'Apple Color Emoji', 'Segoe UI Emoji',
NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji',
EmojiSymbols; font-size: 16px;">-14.0, 28.0) , the
highest band, is below 12.0 eV, which is much lower than
28.0 eV. </span>What should I do to get more bands ? </span><br>
</div>
<div><br>
</div>
<div>Thank you very much for your attention.</div>
<div><br>
</div>
<div>Sincerely yours,</div>
<div>Bingrui Peng</div>
<div>from the Department of Physics, Nanjing University, </div>
<div>China</div>
</div>
</blockquote>
</blockquote>
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