The ABINIT Users Mailing List ( CLOSED )

[kostja@iss.univ.uzhgorod.ua (Konstantin Z. Rushchanskii)]

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