The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

Hi,

you have rfelfd 2, which computes the derivative of the wavefunctions
with respect to k. This is only meaningful at q=0 so you can only use
this input at q=0.

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca



On Mon, Sep 21, 2009 at 9:57 AM, Sanjeev Kumar Gupta
<skgupta.physics@gmail.com> wrote:
> Dear Sir,
>
> Greetings.
>
> As you suggested regarding LO-TO separation in GaP crystal. I perform
> lots, but I did not got success. Here, I am enclosing one input file
> to calculate to phonon dispersion curve with applied electric field,
> which gives error. Given below is message got in log file.
>
> I hope, you will see my input file and help me.
>
> Thanks a lots!!
>
>
> Kind Regards
> SANJEEV
>
>
> ................................................................................................................................................................
> respfn : ERROR -
>  The treatment of non-zero wavevector q is restricted to phonons.
> However, the input normalized qpt is    2.500000E-01    0.000000E+00
>  0.000000E+00,
>  while rfelfd= 2, rfmgfd= 0, and rfstrs= 0.
>  Action : change qpt, or rfelfd, rfmgfd, or rfstrs in the input file.
>
>  leave_new : decision taken to exit ...
>
>  
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
>  === Build Information ===
>  Version       : 5.7.3
>  Build target  : i686_linux_gnu4.1
>  Build date    : 20090813
>
>
>
> --
> S. K. Gupta
> PhD Candidate,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>