[Pw_forum] atomic displacement when calculating phonon freq

[Lorenzo Paulatto]

In data 13 gennaio 2011 alle ore 19:47:54, pieremanuele canepa  
<pc229 at kent.ac.uk> ha scritto:
> I wonder if the ph.x code prints out the atomic displacements due to the
> vibrational mode.

It does: they are printed at the end of the fildyn file. After the  
frequency of the mode you find the displacements for each atom, on a line  
each (they are six numbers because they are in principle complex). Keep in  
mind that if 2 modes are degenerate the code's choice of eigenvector is  
not necessarily the most human-friendly one.

best regards



-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/