The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

How did you build the Q point mesh to perform the response calculation?..
Usually, you perform an electronic structure calculation that leaves after
the
check of variables, then you take the list of K points as use it as the Q
point mesh.

Probably is that... another possibility is that you are not using the same
shift
for the generated Q mesh with the one in the input for anaddb

regards

-aldo.


->
->  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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-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero