Dear sir, and the possibility about calculation of electro-optic properties with electric filed in phonon code ????? Please advice. Thanks Dev
On Mon, Sep 28, 2009 at 1:30 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > Emine Kucukbenli wrote: > > > It is clearly stated there that "the non-local contribution due to the > > pseudopotential is neglected. Actually the correction to the matrix > > element that take into account the non-local part of the Hamiltonian > > is not implemented." > > So to develop the code for USPP you need to find a way to calculate & > > add these corrections, I guess. > > it is not sufficient. For norm-conserving PP, there is a nonlocal > contribution to the matrix elements <\psi_i| r | \psi_j> (i /= j) > that is not accounted for in epsilon.x . This is the meaning of > the above statement. > > For USPP, additional terms have to be added, since only the smooth > term of |\psi_i> (the one expanded into plane waves) is available. > > The correct calculation of matrix elements is actually performed > in the phonon code and could be in principle imported into > epsilon.f90. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090928/52d55cac/attachment.htm
