The ABINIT Users Mailing List ( CLOSED )

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

Dear Joydeep,

The specific case of BZ edge points is explained
in the document Infos/Theory/1WF.pdf , at the end of section 4
In case you want to disable this features, that allows
to save half of the storage space for these k points,
specify istwfk=1 for all k points.

Happy new year !
Xavier

On 30 Dec 2005, at 09:00, joydeep@jncasr.ac.in wrote:

> Dear Abinitians,
>
> I am trying to use the fourwf.F90 subroutine
> to do an reverse FFT using option 3. I am having
> problem at the (0.0,0.0,0.0) and BZ edge
> points ,ie, (0.5,*,*) type points in the k-mesh.
> It seems to be doing fine at other k-points in the BZ.
> May be these k-points need some extra packing of the
> real space wave function which I am missing out.
> I see that that normalization of wave function within
> the G sphere st these k-points is 0.5 instead of 1.0.
>
> Thanks in advance for comments or pointing to relevant
> documentation which may already exist in the distribution.
>
> Joydeep