The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Bohdan and Konstantin,

I have not followed your exchange of mail in detail.
However, I would like
to point out that for the summer School in Santa Barbara, in August,
developers are presently preparing tutorials on the Utility "optic"
as well as "anaddb". They will be available in v5.0 . I hope the
availability of these tutorials will help you (and others)
to understand how to use correctly these tools.

In the meantime, developers are quite busy ... (well, this is often
the case ...).

Regards,
Xavier


Bohdan Andriyevsky wrote:
> Dear Konstantin,
> You are maybe right. I am not familiar with annddb code. However, the 
> magnitudes of epsilon'(0 eV) obtained for my crystal using 'optic' were 
> very small and very far form the experimental square of refractive index 
> in the visible range (the range of transparency of my crystal). Another 
> reason of this discrepancy may be that my crystal is of molecular type 
> with low density (1.5 g/cm3). So, it is probably not a good object for 
> the 'abinit'.
>
> Regards,
> Bohdan Andriyevsky
>
> Konstantin Rushchanskii napisał(a):
>
> > Dear Bohdan,
> >
> >  
> >
> > > I had right the same problem with another crystal: the calculated
> > > magnitudes of epsilon' (0 eV) obtained by 'optic' and 'anaddb' were
> > > very different. Unfortunately, I had no obtained an answer on similar
> > > question. The value of epsilon' (0 eV) obtained with 'anaddb' seem to
> > > be right.
> > >   
> >
> >
> >
> > May be the answer is, that anaddb takes into account also the phonon
> > degrees of freedom (and corresponding part of esilon (0eV)), and
> > utilizing the optic utility you have only electronic contribution to
> > espilon (0eV)?
> >
> > Sincerely,
> > K.Rushchanskii
> >
> >
> >