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For some non-cubic structure, even I increase the density of K
points, the Nscf still gives different fermi energy level. <br>
<br>
but if I didn't use occupations = 'Tetrahedra' for NSCF, it can
produce the same Fermi energy level.<br>
<br>
I suggest you try to change the occupations in nscf input file.<br>
<br>
<div class="moz-cite-prefix">On 12/01/2015 05:02 PM, Tariq Sami
wrote:<br>
</div>
<blockquote
cite="mid:1948472613.13174484.1448956932669.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, sans-serif;font-size:16px">
<div id="yui_3_16_0_1_1448953375499_5224">Dear all,</div>
<div id="yui_3_16_0_1_1448953375499_5135"> I have a (very
basic) question regarding band structure calculations. <br>
One requires Fermi energy for band structure calculations but
the are two different Fermi energies in the</div>
<div dir="ltr" id="yui_3_16_0_1_1448953375499_5184">scf and nscf
outputs. Can anyone please tell which one should i use and
what's the basic difference?</div>
<div id="yui_3_16_0_1_1448953375499_5205" dir="ltr">Thanks in
advance<br>
</div>
<div id="yui_3_16_0_1_1448953375499_5114"><br>
</div>
</div>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan</pre>
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