The ABINIT Users Mailing List ( CLOSED )

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

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Thanks Marcel, I did notice that... thank you!

Marcel Mohr wrote:
> Dear Aldo
> 
> have you edited the band2eps.freq file after the run of anadbb. You have
> to manually enter the correct frequencies at Gamma.
> It is documented in the 2nd tutorial on response function.
> 
> Kind regards
> Marcel
> 
> ________________________________________________________________________
> Marcel Mohr            Institut für Festkörperphysik, TU Berlin
> marcel@physik.tu-berlin.de    Sekr. PN 5-4
> TEL: +49-30-314 24442        Hardenbergstr. 36
> FAX: +49-30-314 27705        10623 Berlin
> 
> 
> On Tue, 16 Jan 2007, Dr. Aldo Romero wrote:
> 
> Dear abinitiers,
> 
> I am calculating the phonon dispersion relation of a polar system
> such as PbS and I have obtained good results for the Gamma frequencies,
> specially in the splitting TO-LO, Then, I did calculate a set of
> matrices that I did merge with mrgddb.
> After that, I did calculate several points by using anaddb to reproduce
> the dispersion relation, but to my surprise, the Gamma value came wrong,
> no splitting was present. I did used Abinit 4.6.5 (I did also used
> 5.2.4) and the input for the anaddb is attached.
> 
> Is there any idea where this problem cam from? I really appreciate any
> advice!
> 
> Thanks!
> 
> -aldo.
> 
>>

- --
- -------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-QUERETARO
Libramiento Norponiente No 2000
Real de Juriquilla
76230 Queretaro, Qro, Mexico

email:  aromero@qro.cinvestav.mx
        aldo@ipicyt.edu.mx
Phone:  (52)-442-441 4909
Fax: (52) 442 441 4938

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