Le 01/12/11 09:38, pw_forum-request at pwscf.org a ?crit : > > 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> > Content-Type: text/plain; charset="iso-8859-1" > > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111130/25da01a1/attachment-0001.htm 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 Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111201/d5f2a63c/attachment.htm