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["zhangting" <zhangting@pku.edu.cn>]

Dear ABINIT users:

      I'm performing phonon calculations of graphite. As in the tutorial, 
abinit can calculate phonon dispersion in whole BZ. But usually, the phonon 
at K point(-0.333333 0.666667 0.0000) is extrapolated from phonons with other 
q-vector, with anaddb code. As in graphite, there are Kohn anomalies around 
the K point, which will cause a strong e-phonon coupling (PRL,93,185503). Now 
I'm plaing to calculate the K point's phonon directly. I've noticed in the 
response-function help file, there are explaination about how to directly 
calculate the phonon with a general q point,:

         first, a self-consistent ground-state computation with the 
restricted set of special points in the Irreducible Brillouin Zone (with 
kptopt=1) 
         second, a non-self-consistent ground-state run with the set of k+q 
points, that might be reduced thanks to symmetries (with kptopt=1) 
         third, a self-consistent response-function computation of the atomic 
displacement perturbation, with the full set of special points (with 
kptopt=3) 

     But I met with trouble on it. In the second suggested step, I can't 
understand how to perform it correctly. I've tried some input keywords, but 
nether will work.   
     In the attachment is my test- input file, of course, it dosen't work. 
Can someone point out my mistake in it? Thanks!


     Regards


                                                                       Zhang 
Ting
                                                                       Peking 
Univ     
                                                                       Sep 
10th, 2006

Attachment: graphene.in
Description: Binary data