Hi Jacob, What is your particular problem with US-PP ans Born charges? There will be no problem with such kind calculations using US-PP.
Bests, EYvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Materials Theory Division, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Fri, 12/19/08, Adam Jacobsson <adams_mejl at hotmail.com> wrote: > From: Adam Jacobsson <adams_mejl at hotmail.com> > Subject: [Pw_forum] Effective Charges and US-PP > To: pw_forum at pwscf.org > Date: Friday, December 19, 2008, 3:08 AM > 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 > > > > _________________________________________________________________ > Var sommaren f?r kort? H?r hittar du solen! > http://resor.se.msn.com/_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
