Dear Don,
thank you for the help, I'll try to investigate this issue myself as
well and see if I come to a conclusion.
Best regards,
Xenophon
D. R. Hamann wrote:
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>
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