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[verstraete@pcpm.ucl.ac.be]

Hello Konstantin,

Your analysis is correct, and you can already output the cgcband in recip
space through wffile. Add a line with write (*,*) kg_k and you have
everything. The only subtlety is the special storage formats istwfk, which
have to be treated explicitely if you want all the G points in a sphere
around the kpoint. If you want to write the additional option to wffile.f,
you can send it directly to Xavier.

We have been thinking about the band symmetry analysis too, and some
things are coming along, although not precisely what you mentioned. 


Matthieu


On Wed, 6 Aug 2003, Konstantin Z. Rushchanskii wrote:

> Dear ABINITioners,
> 
> 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)
> 
> Contain this arrays such information?
> 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?
> 
> If yes, can I ask you to implement this feature in next ABINITversion?
> Some time it can give very important information, for example, about
> band symmetry.
> 
> Thanks in advance
> 
> Konstantin
> 
> 
> --
> K.Rushchanskii, Dr.
> Institute for Solid State Physics and Chemistry                
> Uzhgorod University, 54 Voloshyn St., 88000 Uzhgorod, UKRAINE  
> tel/fax +38 (03122) 3-23-39      e-mail: rushchanskii@mail.ru
> 
> 

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52