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<div class="moz-cite-prefix">Dear Zareii,<br>
<br>
It will plot the ns partial DOS, i.e. all the s orbitals treated
as valence and semicore-states, depending on the energy range you
plot. <br>
The difference between 3s and 4s states of Fe will be easy to do
in terms of band energies. <br>
For instance, looking at a old calculation I did on a compound
containing iron, I have the following values in the scf file for
the core state of Fe:<br>
<br>
<b>:1S 002: 1S -513.347233 Ry</b><b><br>
</b><b>:2S 002: 2S -59.249756 Ry</b><br>
:2PP002: 2P* -50.954059 Ry<br>
:2P 002: 2P -50.036455 Ry<br>
<br>
Thus : E(1s) = -513.35 Ry and E(2s) = -59.25 Ry.<br>
<br>
and for the semi-core and valence states :<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe<br>
OVERALL ENERGY PARAMETER IS 0.3000<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
<b> E( 0)= 0.3000</b><b><br>
</b><b> APW+lo</b><b><br>
</b><b> E( 0)= -5.9450 E(BOTTOM)= -6.025
E(TOP)= -5.865</b><b><br>
</b><b> LOCAL ORBITAL</b><b><br>
</b> E( 1)= 0.3000<br>
APW+lo<br>
E( 1)= -3.4700 E(BOTTOM)= -3.630 E(TOP)=
-3.310<br>
LOCAL ORBITAL<br>
E( 2)= 0.3700 E(BOTTOM)= -0.090 E(TOP)=
0.830<br>
APW+lo<br>
<br>
You see two linearization energies for the l = 0 states (ns
states) of Fe, corresponding to: <br>
E(3s) = -5.945 Ry <br>
E(4s) = 0.3 Ry ... i.e. near the Fermi level. <br>
<br>
In summary, when you plot a partial DOS you will plot the ns
character contained inside an atomic sphere and the energy
position will give you the information related to the exact nature
of the orbital (1s, 2s, 3s or 4s). <br>
<br>
Cheers<br>
<br>
Xavier<br>
<br>
<br>
Le 2/3/2014 5:57 PM, Mojtaba AlaviSadr (Zareii) a écrit :<br>
</div>
<blockquote
cite="mid:CADWzr5WjLaySJzT7V7mo0M4Luve3pd+FUEJ5L04_G+TXvJwGxg@mail.gmail.com"
type="cite">
<div dir="ltr">
<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 moz-do-not-send="true"
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 moz-do-not-send="true" 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>
</div>
<br>
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