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["张�s" <zhangting1980323@gmail.com>]

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

 

 

 

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