Skip to Content.
Sympa Menu

forum - Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd)

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd)


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd)
  • Date: Sat, 18 Nov 2006 18:13:12 +0000 (GMT)


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



Archive powered by MHonArc 2.6.16.

Top of Page