The ABINIT Users Mailing List ( CLOSED )

[Matthieu Verstraete <mjv500@york.ac.uk>]

Your question is not entirely clear (no nettiquette!, no in/output, so I 
have no idea which datasets you are referring to), but here's an answer:

yes abinit can do a calculation at any phonon. However you need the ground 
state bands at that qpoint as well (kpoints=k+q). This is in dataset2 usually, 
but dataset2 could also be the ddk perturbation. If the q is a difference of 
two kpoints on your original grid, you can obviously use the first GS 
wavefunctions, since k+q will land on another k. If not you really need to do a 
separate calculation, and have these wfk in a file tagged _WFQ and referenced 
by getwfq3.

Matthieu

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14