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Le 01/12/11 09:38, <a class="moz-txt-link-abbreviated" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a> a écrit :
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Message: 2
Date: Wed, 30 Nov 2011 23:40:19 -0500
From: Hanghui Chen <a class="moz-txt-link-rfc2396E" href="mailto:chenhanghuipwscf@gmail.com"><chenhanghuipwscf@gmail.com></a>
Subject: [Pw_forum] pseudopotential
To: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
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<a class="moz-txt-link-rfc2396E" href="mailto:CAOE2MOwYwP=G18OFRLGFi3N+AcDQs418tsryJFUypQOt4xFOEA@mail.gmail.com"><CAOE2MOwYwP=G18OFRLGFi3N+AcDQs418tsryJFUypQOt4xFOEA@mail.gmail.com></a>
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To QE developers,
I am now trying to simulate some XAS spectrum. In order to take into
account the electron-hole interaction, I need to generate a pseudo
potential which has a hole in the 1s state of O. I am wondering whether
such a special psp of O is equivalent to a psp of F with reference
configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one
electron missing in the 1s state? Is that the way to generate such a
special O psp?
Thank you very much.
Hanghui Chen
Department of Physics
Yale University
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Dear H. Chen,<br>
<br>
you can take
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<span class="grigio"><a
href="http://www.quantum-espresso.org/pseudo/1.3/UPF/O.star1s-pbe-van_gipaw.UPF"
class="aranciolink">O.star1s-pbe-van_gipaw.UPF</a> available in
the pseudopotential repository<br>
of QE <br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/pseudo/1.3/html/O.html">http://www.quantum-espresso.org/pseudo/1.3/html/O.html</a><br>
This is what you look for.<br>
<br>
You can see calculations made with this pseudo in the following
papers:<br>
</span>
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<a class="moz-txt-link-freetext" href="http://link.aps.org/doi/10.1103/PhysRevB.80.075102">http://link.aps.org/doi/10.1103/PhysRevB.80.075102</a><br>
<a class="moz-txt-link-freetext" href="http://xxx.lanl.gov/abs/1111.3225">http://xxx.lanl.gov/abs/1111.3225</a><br>
<a class="moz-txt-link-freetext" href="http://link.aps.org/doi/10.1103/PhysRevB.81.115115">http://link.aps.org/doi/10.1103/PhysRevB.81.115115</a><br>
<span class="grigio"><br>
All the best,<br>
<br>
M.<br>
</span>
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<pre class="moz-signature" cols="72">--
* * * *
Matteo Calandra, Directeur de Recherche (DR2)
Institut de Minéralogie et de Physique des Milieux Condensés de Paris
Université Pierre et Marie Curie, tour 23, 3eme etage, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85
<a class="moz-txt-link-freetext" href="http://www.impmc.jussieu.fr/~calandra">http://www.impmc.jussieu.fr/~calandra</a>
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