The ABINIT Users Mailing List ( CLOSED )

[Javier Torres <javier.torres@unito.it>]

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