The ABINIT Users Mailing List ( CLOSED )

[pprodhom@chartreuse.cea.fr]

Hi abiniters,
I am doing calculation using the GW correction.
I begin by set my k points in the BZ for the self-consistent calculation, 
then I choose some K points on which I do a non self consistent calculation 
to get the KS structure on this K points.

Then during the epsilon^-1 calculation when abinit fourier transform the RPA 
polarizability it should fix (to take into account the periodicity of the 
density) the q point to ki-kj+G (G being a reciprocal lattice vector, ki and 
kj are the Kpoint of the KSS) but what I see is that it just set the qpt to 
kj-k1

So at the end of the calculation when it calculates the self energy, it 
checks if q is still equal to ki-kj+G, with kj the K points of KSS and ki the 
point where we want to make the correction. But at that time if ki is 
different from k1, it gives the error message bellow:

 calculation status (     4 to be completed):
  1
  2
  3
 **error: q = k - kp + g0 not found.
 kmkp  =    0.5000000000000000       -0.5000000000000000
    0.000000000000000

So I was wondering if I could correct the first equation when q is set equal 
to kj-k1 and to make it equals to ki-kj so that at the end it won't give an 
error message. I don't tink I am wrong if I do that, but if I am, could 
anyone tell me what I miss?

Thanks in advance
Best regards