The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Xenophon,

The routine which produced this warning, wrtloctens.F90, was written  by 
Marek Veithen, the lead author of Phys. Rev. B *66*, 235113 (2002).  As 
far as I can tell from the abstract of this paper (I can't get the full 
text at the moment), this localization tensor is related to electronic 
polarization, and has nothing to do with the elastic properties.  Why 
the warning shows up in this context is a mystery.

Best regards,
Don Hamann

Xenophon Krokidis wrote:
> Dear All,
>
> my calculation of elastic constants converges with no problem however 
> I get the following WARNING (see below) and I can't figure out what 
> could be the problem. My input file is attached.
>
>  WARNING : Localization tensor in reciprocal space incomplete,
>            transformation to cartesian coordinates may be wrong.
>
> Thank you in advance for the help.
>
> Best regards,
>
> Xenophon
>
>
>
> D. R. Hamann wrote:
> > Dear Xenophon,
> >
> > Your shiftk,  copied and pasted from your input  file is
> > shiftk 0.5 0.5 0.5
> > I assume you just attached the wrong input file, since  the  output 
> > file you attached had 0 0 0 at the start of each set of kpoints.
> >
> > I believe the  problem is
> > ngkpt 6 6 5
> > This will certainly break trigonal symmetry for your k set.
> >
> > Best regards,
> > Don Hamann
> >
> >
> > Xenophon Krokidis wrote:
> > > Dear Xavier,
> > >
> > > thank you for you answer which solved partly my problem. I simply 
> > > increased the k-point grid. However, now I get an other error 
> > > message and ABINIT stops. This is related to the shiftk I use.
> > >
> > > In the input file attached here you see that I have a shiftk of 0.0 
> > > 0.0 0.0, and the right kptopt but still ABINIT stops with message :
> > >
> > >  symkchk : ERROR -
> > >    k-point set must have full space-group symmetry
> > >    there is no match for kpt   2 transformed by symmetry   5
> > >    Action : change kptopt to 2 or 3 and/or change or use shiftk
> > >             shiftk = 0 0 0 is always a safe choice.
> > >
> > > Any help on this problem is very much appreciated as well as what 
> > > should be the right shiftk for rhombohedral systems.
> > >
> > > Best regards,
> > >
> > > Xenophon
> > >
> > > PS. I am attaching also the output file.
> > >
> > >
> > >
> > >
> > > Xavier Gonze wrote:
> > > > Seems that you did not ask ABINIT to compute all perturbations
> > > > (and to decide by itself which ones were not needed owing to 
> > > > symmetry).
> > > > At least you should mention
> > > >
> > > > rfdir 1 1 1
> > > >
> > > > But rfatpol might have to be changed. Difficult to say more without 
> > > > input file...
> > > > X.
> > > >
> > > > On 14 Nov 2009, at 01:45, Xenophon Krokidis wrote:
> > > >
> > > > > Dear All,
> > > > >
> > > > > in a calculation of elastic properties I got the following warnings :
> > > > >
> > > > > WARNING : still subject to testing - especially symmetries.
> > > > >
> > > > > WARNING : Localization tensor in reciprocal space incomplete,
> > > > >         transformation to cartesian coordinates may be wrong.
> > > > >
> > > > > chkph3 : WARNING -
> > > > > The dynamical matrix was incomplete : phonon frequencies may be 
> > > > > wrong ...
> > > > >
> > > > > Does anyone know what is going wrong ?
> > > > >
> > > > > Regards,
> > > > >
> > > > > Xenophon
> > > > >
> > > > > <Xenophon_Krokidis.vcf>

--
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-5500, x4381

email: drhamann@mat-simresearch.com