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<p>Hello</p>
<p>I have question regarding the output of projwfc (the Lowdin
charge part). I've computed some case where iron is involved. For
this I've used pseudopotential (pp) file with semicore states in
valence: <br>
</p>
<p>from UPF file:<br>
</p>
<p>Valence configuration: <br>
nl pn l occ Rcut Rcut US E pseu<br>
3S 1 0 2.00 1.100 1.300 -6.910119<br>
4S 2 0 2.00 0.800 1.400 -0.388933<br>
3P 2 1 6.00 1.000 1.300 -4.413015<br>
4P 3 1 0.00 1.000 1.600 -0.097407<br>
3D 3 2 6.00 1.400 2.000 -0.551558<br>
Generation configuration:<br>
3S 1 0 2.00 1.100 1.300 -6.910160<br>
4S 2 0 2.00 0.800 1.400 -0.388938<br>
3P 2 1 6.00 1.000 1.300 -4.413054<br>
4P 3 1 0.00 1.000 1.600 -0.097411<br>
3D 3 2 6.00 1.400 2.000 -0.551588<br>
3D 3 2 0.00 1.400 2.000 -0.400000<br>
</p>
<p>so the valence configuration is 3s2 3p6 3d6 4s2 4p0 and the
number of valence electrons is 16. <br>
</p>
<p>The output of Lowdin charge is <br>
</p>
<p> Atom # Fe: total charge = 16.3479, s = 2.2797, p = 7.1296,
d = 6.9386, <br>
spin up = 8.2041, s = 1.1314, <br>
spin up = 8.2041, p = 3.5414, pz=
1.1805, px= 1.1805, py= 1.1805, <br>
spin up = 8.2041, d = 3.5313, dz2=
0.7002, dxz= 0.7103, dyz= 0.7103, dx2-y2= 0.7002, dxy= 0.7103,
<br>
spin down = 8.1438, s = 1.1484, <br>
spin down = 8.1438, p = 3.5882, pz=
1.1961, px= 1.1961, py= 1.1961, <br>
spin down = 8.1438, d = 3.4073, dz2=
0.5199, dxz= 0.7892, dyz= 0.7892, dx2-y2= 0.5199, dxy= 0.7892,
<br>
polarization = 0.0603, s = -0.0170, p =
-0.0467, d = 0.1240, </p>
<p><br>
</p>
<p>The questions are: <br>
</p>
<p>1. Why p shell is filled by 7 electrons? Is the output summing
both p shells found in pseudopotential file (so total charge is
the sum of 3p and 4p)? <br>
</p>
<p>2. Why therefore the s shell is not summed also? (3s2 + 4s2
should give total s =4). Am I missing something? <br>
</p>
<p>3. Or in more general way: is the Lowdin output of projwfc giving
sums over each shell of the same type (if more present in PP
file)? <br>
</p>
<p>The total charge for Fe in this case is also little bit strange
(it looks like iron gained electron in 4p despite the loss of 4s
ones?) <br>
</p>
<p><br>
</p>
<p>Well, I know that Lowdin charge analysis is not too precise, but
I'm <span id="result_box" class="short_text" lang="en"><span
class="">hoping to get some qualitative understanding of the
above output. <br>
</span></span></p>
<p><span id="result_box" class="short_text" lang="en"><span class="">Also,
I believe that my calculation is well prepared and converged
cause results are repeatable.<br>
</span></span></p>
<p><span id="result_box" class="short_text" lang="en"><span class=""><br>
</span></span></p>
<p>Thanks in advance!<br>
</p>
<p>Konrad Gruszka <br>
</p>
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