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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Dear Don,

you spotted an unfortunate mistake. You're right my k point grid is the problem (forgot to inccrease the third component !)/

Thanks again.

Xenophon

D. R. Hamann wrote:

4B06C2C4.8010907@mat-simresearch.com" type="cite">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

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