[Pw_forum] question about matdyn.x

[Eyvaz Isaev]

Dear Mohaddeseh,

--- On Wed, 12/30/09, mohaddeseh abbasnejad <m.abbasnejad at gmail.com> wrote:
 
> Would you please tell me what the coordination is for the
> vibrating atoms in the output file of matdyn.x (matdyn.mode)
> and also those in the dynmat.out of dynmat.x. In fact I
> searched through the forum but I couldn't find my answer
> exactly.
> 

Atomic positions in the IFC file are given in units of the lattice parameter (a_0).

In matdyn.mode file atomic positions are in the same order as you specified them in scf.in file. I.e. for each vibration mode the first line for eigendisplacements is due for the 1st atom, etc. 

Hope this helps. 

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com