The ABINIT Users Mailing List ( CLOSED )

[Kristopher Andersen <andersen@yclept.ucdavis.edu>]

On Wed, 6 Aug 2003, Konstantin Z. Rushchanskii wrote:
> I want to extract wave functions data from _WFK file in form l_1 l_2
> l_3 c0(Real) co(Im), where l_1 l_2 l_3 are integers in l*b (b are
> reciprocal lattice vectors). In file Src_9cut3d/wffile.f I can found
> two arrays: cgcband(2,npw_k) and kg_k(3,npw_k). . .

Instead of editing the source files, why not just read your _WFK file
directly? After version 4.0.2 (I believe), the G-vectors (reciprocal
lattice vectors) corresponding to each wavefunction coefficient are
written in _WFK along with the coefficients. It's unformatted (in
binary), but information on reading it is available at

 http://www.abinit.org/ABINIT/Infos_v4.0/abinis_help.htm#wavefctfile

> Can I treat it in simple form:
> 
>     do i=1, npw_k
>       write(*,*) kg_k(1,i), kg_k(2,i), kg_k(3,i), cgcband(1,i), cgcband(2,i)
>     enddo
>
> in this subroutine?

Once you've created a (relatively) simple program to read your _WFK
file, a form of this write statement wouldn't be difficult to add to
print out whatever you wanted.


One more thing (also mentioned by Matthieu), watch out for istwfk...

-- 
Kristopher Andersen               http://yclept.ucdavis.edu/~andersen
Department of Physics                    andersen@physics.ucdavis.edu
University of California at Davis                   +1 (530) 752-0446