The ABINIT Users Mailing List ( CLOSED )

[mourad souadkia <somourad@gmail.com>]

add      0.000000E+00    0.000000E+00    2.500000E-01 in trf2_1.in .
best regards
M.Souadkia
Physics Labortory at Guelma
Algeria

2009/10/4 Abedalhasan Breidi <a.breidi@hotmail.com>

 Dear Abinit Users and Developers ,

I am training  to calculate the phonon dispersion curves for  different structures of binary compounds (AB). First I had started with the zinc blende structure, and that following the internet  tutorials. Every thing was O.K. and I got the results as should be expected.
Then I moved to Hexagonal structure. I obtained the DDB files, and then I used the mrgddb utility; everything up to here went O.K.
But when I execute the anaddb utility I have an error!! knowing that I modified the trf2_4.in (I changed the brav input into 4 in order to to account for the hexagonal structure).
 I got this mesage error in the trf2_4.log file:
#######
 symdm9 : ERROR -
  Informations are missing in the DDB.
  The dynamical matrix number    17 cannot be built,
  since no blok with wavevector    0.000000E+00    0.000000E+00    2.500000E-01
  has been found.
  Action : add the required blok in the DDB, or modify your input file.

 leave_new : decision taken to exit ...
##########
I suspect that due to the hexagonality of the structure , a lot of input variables in the trf2_4.in and trf2_5.in, probably ,should be changed.
But unfortunately I dont know which?
Any help will be much appreciated

Best Regards
--------------------------------------------------------------------------------------------------
 Abedalhasan BREIDI
 PhD student in Condensed Matter
 Université de Metz - Institut de Physique
 LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
 Adresse:1 Boulevard Arago- BP 87811
 57078 METZ CEDEX 3 - FRANCE
 http://www.univ-metz.fr/recherche/labos/lpmd/
 Abedalhasan.breidi@univ-metz.fr
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