The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <Steven.Homolya@spme.monash.edu.au>]

On Wed, 22 Oct 2003, Miguel Angel Salvado Sanchez wrote:

>       Dear Xavier,
>       Thanks to solve my question.
> 
>       Steve, seems the prayers have been granted, :-)
> 

The number of plane waves you need will be enormous. With 0.001 bohr core
smoothing you'll need a very short de Broglie wavelength, i.e. huge ecut.
(This is because plane waves are a very poor basis for atomic
wavefunctions.) You'll probably end up with 10^9 or more FFT mesh points
for a small unit cell.

Let me know if you're successful.

Steve

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637