[Pw_forum] epsilon.x

[dev sharma]

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
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