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> >> >> >> >
------------------------------------------------------------------------> >
Best?ll bl?ck f?re 19 f?r leverans n?sta vardag inkClub > >
<http://www.inkclub.com/msn8>> >
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