[Pw_forum] pseudopotential (Hanghui Chen)

[Matteo Calandra]

Le 01/12/11 09:38, pw_forum-request at pwscf.org a écrit :
>
> Message: 2
> Date: Wed, 30 Nov 2011 23:40:19 -0500
> From: Hanghui Chen<chenhanghuipwscf at gmail.com>
> Subject: [Pw_forum] pseudopotential
> To: pw_forum at pwscf.org
> Message-ID:
> 	<CAOE2MOwYwP=G18OFRLGFi3N+AcDQs418tsryJFUypQOt4xFOEA at mail.gmail.com>
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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,

   you can take O.star1s-pbe-van_gipaw.UPF 
<http://www.quantum-espresso.org/pseudo/1.3/UPF/O.star1s-pbe-van_gipaw.UPF> 
available in the pseudopotential repository
of QE
http://www.quantum-espresso.org/pseudo/1.3/html/O.html
This is what you look for.

You can see calculations made with this pseudo in the following papers:
http://link.aps.org/doi/10.1103/PhysRevB.80.075102
http://xxx.lanl.gov/abs/1111.3225
http://link.aps.org/doi/10.1103/PhysRevB.81.115115

All the best,

M.



-- 
* * * *
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
http://www.impmc.jussieu.fr/~calandra

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