The ABINIT Users Mailing List ( CLOSED )

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

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