The ABINIT Users Mailing List ( CLOSED )

["Yunhee Chang" <yunhee.chang@kriss.re.kr>]

Dear Javier

Thank your very much for your kind answers~!

Best regards,
Yunhee

----- Original Message ----- 
From: "Javier Torres" <javier.torres@unito.it>
To: <forum@abinit.org>
Sent: Wednesday, June 21, 2006 2:25 PM
Subject: Re: [abinit-forum] The dynamical matrix was incomplete : phonon 
frequencies may be wrong ...


> Dear Yunhee
> 
> Q1: yes you have to consider ALL the atoms in your system (also Hs) in 
> the three cell directions in order to get the complete dynamical matrix.
> 
> Q2: I just comment the fact ABINIT permits to calculate each 
> perturbation separatelly, for example if you a system with just one 
> atom, you can calculate separatelly the DDB for each direction in three 
> DATASET, then using MRGDDB you can join all of them in a one DDB, and 
> then analyze it with ANADDB... This is usefull if you want to calculate 
> e-ph coupling for example...  This is not your case, so you can skip it...
> 
> Kind Regards
> 
> F. Torres
> 
> 
>