The ABINIT Users Mailing List ( CLOSED )

[pprodhom@chartreuse.cea.fr]

Dear Fabien Bruneval,
Firstly, thanks a lot for your response, I am glad that you take time to 
answer my question, I think I well understand what you said. 
But I guess that my question was not very clear. In fact it seems to me that 
all the possible q-vectors are not generated during the step of the screening 
calculation, because I look into the code and I saw that when it made the q 
vectors, it uses this: q=kj-k1 but k1 is just the first k point in the IBZ of 
the KSS file. So the q-vectors q=kj-ki for i=/1 are not calculated.

Then if we want to calculate (in the same run) sigma on a k-point k2 
different from k1, there is a problem because abinit can't find the q vectors 
q=kj-k2 because it didn't generate it in the previous step. So the error 
message appears:

  **error: q = k - kp + g0 not found.
  kmkp  =    0.5000000000000000       -0.5000000000000000
     0.000000000000000

Then maybe I could change that modifying the code. That would avoid me to 
launch the calculation as many times as the number of k-points where I want 
to make a correction.
So I want to know if what I have said on q vectors is correct?

Best regards
Merci Beaucoup

Pierre-Yves Prodhomme
CEA-LETI/Minatec/D2NT/LSCDP