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<p class="MsoNormal" style="text-align:left" align="left">Dear wien2k users</p>
<p class="MsoNormal" style="text-align:left" align="left">I have a question about “DOS”.
As known, during editing file “<a href="http://case.int">case.int</a>” we chose “1” for “s” orbitals. Now I have
a question as follows:</p>
<p class="MsoNormal" style="text-align:left" align="left">Suppose the elemental Iron
(pure Fe) is our sample which has 4 s-orbitals, <i>i.e.</i> 1s, 2s, 3s and 4s. If
we chose E(cut-off) = -6 Ry, only 4s states will be considered as valence
electrons. When we plot DOS for “Fe-s” states (chose “1” in file <a href="http://case.int">case.int</a>), the
contribution of which state (1s, 2s, 3s and/or 4s) is shown in DOS figure? Does
the contribution of 4s states are only shown or its DOS plot includes the contribution
of all s orbitals?</p>
<p class="MsoNormal" style="text-align:left" align="left"> </p>
<p class="MsoNormal" style="text-align:left" align="left"> </p>
<p class="MsoNormal" style="text-align:left" align="left">Cloud you please help me with
this problem?</p>
<p class="MsoNormal" style="text-align:left" align="left">Thank you,</p>
<p class="MsoNormal" style="text-align:left" align="left">Zareii</p>
<p class="MsoNormal" style="text-align:left" align="left"> </p>
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