The ABINIT Users Mailing List ( CLOSED )

["张�s" <zhangting1980323@gmail.com>]

Dear Matthieu Verstraete:

 

Thanks for your advice! The problem resolved!

Regards

 

                                Zhang Ting

                                Peking Univ.
 

2006/11/19, Matthieu Verstraete <mjv500@york.ac.uk>:

2 things look strange:

the kptopt:
"3=> rely on ngkpt or kptrlatt, as well as on nshiftk and shiftk to set up
the k points. Do not take into account any symmetry : k points will be
generated in the full Brillouin zone.
(This is to be used when preparing or executing a RF calculation at
non-zero q )"

and the shiftk, which shouldn't be there at all: it is shifting all your
kpoints even further so that you are calculating at k+q+shiftk instead of
k+q, so abinit can't identify the different kpoints.

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