The ABINIT Users Mailing List ( CLOSED )

["Horacio Wagner Leite Alves" <hwlalves@ufsj.edu.br>]

Dear Bothina

Your obtaned error comes from the fact that you only
have evaluated the DDB at the gamma point and did not change the keyword
"ngqpt" in the anaddb input file. You have two options in this case:
i)
set ngqt to 1 1 1, putting brav to 1; or
ii) evaluated the absent DDBs
following the hints given in the anaddb log file (there are a list of
the absent k-points of your previous DDB in the anaddb log file); merge all
the DDBs keeping the same order descripted in the anaddb log file by using
mrgddb; and redo your calculations.
That's all ...
Good
continuation
Horacio W. LEITE ALVES
Departamento de Ciências
Naturais
Universidade Federal de São João del Rei
Caixa Postal: 110
CEP: 36.300-000
São João del Rei - MG
Fone:
(55)(32)33.79.24.89
Fax: (55)(32)33.79.24.83

--------- Mensagem Original --------
De: forum@abinit.org
Para: "forum@abinit.org" <forum@abinit.org>
Assunto: [abinit-forum] phonons calculation
Data: 28/01/06 11:24


Dear Abinit users,
I'm doing Phonon calculations for bulk Ir , the procedure went OK and the DDBs
were successfully merged . However when using the anaddb utility, I got the following message:

symdm9 : ERROR -
Informations are missing in the DDB.
The dynamical matrix number 2 cannot be built,
since no blok with wavevector 0.000000E+00 8.333333E-02 8.333333E-02
has been found.
Action : add the required blok in the DDB, or modify your input file.

leave_new : decision taken to exit ...


But I'm still new in this field and I'm not sure how to figure out what's wrong.

So does anyone know what may cause such an error?

P.S.: I'm using the binary abinis

Thanks
Bothina

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