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Dear Muthu Vallinayagam,<br>
<br>
please read the pdf provided with ld1.x (pseudo-gen.pdf in the
folder atomic/Doc)<br>
and some papers on pseudopotentials and their generation.<br>
<br>
You will see, that the valence configuration used to create the
pseudo has nothing<br>
to do with the atomic configuration used in the calculation of the
isolated atom.<br>
<br>
Since the pseudo was created without f orbitals in valence (as
apparent by the<br>
missing f shell in the generation configuration) these states are
not there. You<br>
can't project onto something which is not in the calculation...
Well, you can but<br>
this would be meaningless.<br>
<br>
Please note that this is already stated in the naming of the
pseudopotential:<br>
<br>
<span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)"></span>Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
<br>
spd means that semicore s, p, and d states were included. In order
to include<br>
f states as well, you either need to create your own pseudo or you
need to find<br>
another pseudo online.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<br>
<div class="moz-cite-prefix">On 8/6/19 1:02 PM, Muthu V wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPKCeTK=zG4zfqXLEfcPLcLC7U-tYUuWG7opYTrxqM3uN21SJQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><span
class="gmail_default">D</span>ear All,<br>
</div>
<div class="gmail_quote">
<div dir="ltr">
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><span
class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">i
use </span>Sm.pbe-spdn-rrkjus_psl.1.0.0.UPF<span
class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">,
downloaded from QE web page, </span> for my system
which contains Sm atoms. <br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">the
electronic configuration of Sm contains f orbitals and the
configuration is </div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><b
style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">1s2
| 2s2 2p6 | 3s2 3p6 3d10 | 4s2 4p6 4d10 5s2 5p6
4f6 6s2</b><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">when
gone through this potential file i could see<br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">
Valence configuration:<br>
nl pn l occ Rcut Rcut US E pseu<br>
5S 1 0 2.00 1.400 1.700 -3.480513<br>
6S 2 0 1.50 1.400 1.700 -0.320378<br>
5P 2 1 6.00 1.400 1.800 -1.957179<br>
6P 3 1 0.50 1.400 1.800 -0.119872<br>
5D 3 2 1.00 1.400 2.000 -0.238636<br>
Generation configuration:<br>
5S 1 0 2.00 1.400 1.700 -3.480555<br>
6S 2 0 1.50 1.400 1.700 -0.320387<br>
5P 2 1 6.00 1.400 1.800 -1.957209<br>
6P 3 1 0.50 1.400 1.800 -0.119877<br>
5D 3 2 1.00 1.400 2.000 -0.238652<br>
5D 3 2 0.00 1.400 2.000 2.000000<br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">...</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">and</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"> &input<br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">
title='Sm',<br>
zed=62.0,<br>
rel=1,<br>
<span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)"></span>config='[Xe]
4f5.0 5d1.0 6s1.5 6p0.5',<br>
iswitch=3,<br>
dft='PBE'<br>
/<br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">...</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">when
i did PDOS calculation<span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">,
</span> i do not see any f orbital contribution. "Valence
configuration:" and " Generation configuration: " and
the keyword "config" in &input card are different
from each other. <span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">my
question is </span></div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><span
class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">whether
electrons f orbitals are treated as core electron ? if
yes the why it is so ?</span><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">your
explanation would be more help </div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394">best
regards </div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:#0b5394"><br>
</div>
<div>
<div dir="ltr"
class="m_3424313493853992100gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><font face="tahoma, sans-serif"
color="#0b5394" size="2">Muthu Vallinayagam</font></div>
<div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">PhD
- student</div>
<div
style="font-family:tahoma,sans-serif;font-size:small;color:rgb(11,83,148)">HZDR,
Germany </div>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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