[Wien] Wien vs. FEFF

[fecher]

This depends what you like to do, that means youre question is much too 
general.
There is not much common between Wien and FEFF despite the fact that both are 
written in Fortran.

Already the bases, periodic structure or cluster, are completely different.

If you like to calculate the electronic structure then you may use Wien (or 
some other code) being specialised for that case and related problems.

If you like to calculate mainly spectroscopic properties, like e.g. EXAFS 
etc., then you may use FEFF or some derivatives of that code (see IFFEFIT 
homepage).

However, it is not possible to use the self consistent potentials from Wien to 
work with FEFF.

Ciao Gerhard

Am Freitag, 7. Januar 2005 12:57 schrieb Pedro Costa:
> Dear users list,
>
> Could someone explain me the main differences between the Wien and FEFF
> programmes?
>
> Are these softwares complementary for ab initio calculations of
> electronic structure and spectroscopic properties of materials (I am
> specifically interested in theory of EELS)?
>
> Thanks,
>
> Pedro
>
> Pedro MFJ Costa
> Department of Materials Science and Metallurgy
> Pembroke Street, Cambridge, CB2 3QZ