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> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
