[Pw_forum] Effective Charges and US-PP

Adam Jacobsson adams_mejl at hotmail.com
Fri Dec 19 17:29:25 CET 2008


Hi,
 
Thanks to Stefano and Eyvaz for clarifying the status of the code! 
 
God Jul!
Adam> Date: Fri, 19 Dec 2008 15:47:12 +0100> From: degironc at sissa.it> To: pw_forum at pwscf.org> Subject: Re: [Pw_forum] Effective Charges and US-PP> > Dear Adam Jacobsson,> in fact, effectve charges with USPP are implemented in the QE.> stefano de Gironcoli> > Adam Jacobsson wrote:> > Hi everyone!> >> > I'm doing some phonon calculations with espresso right now. The > > available pseudo potentials for the atoms in the material I'm > > interested in are of the US kind so I was thinking about how to get > > the correct LO/TO splitting. As a test I run a calculation with > > .epsil. true for BaTiO3 using US PP and got a quite good agreement for > > the effective charges with the litterature (Zhong, King-Smith and > > Vanderbilt 1993) .> >> > Is that a coincidence given the information from > > http://www.pwscf.org/pseudo.html?> >> > Best,> > Adam Jacobsson,> > Diploma student> > The theoretical magnetism group> > Uppsala University> >> >> >> > ------------------------------------------------------------------------> > Beställ bläck före 19 för leverans nästa vardag inkClub > > <http://www.inkclub.com/msn8>> > ------------------------------------------------------------------------> >> > _______________________________________________> > Pw_forum mailing list> > Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum> > > > _______________________________________________> Pw_forum mailing list> Pw_forum at pwscf.org> http://www.democritos.it/mailman/listinfo/pw_forum
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