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Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd)
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- 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
- Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd), Matthieu Verstraete, 11/18/2006
- Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd), 张�s, 11/18/2006
- Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd), Matthieu Verstraete, 11/18/2006
- Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd), Xavier Gonze, 11/18/2006
- Re: [abinit-forum] Question about calculating phonon at arbitrary Q-point in BZ (fwd), 张�s, 11/18/2006
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