[Pw_forum] dynamical matrices

Jonathan Breeze breezejd at lsbu.ac.uk
Thu Apr 14 13:54:27 CEST 2005


Dear Pwscf developers,

Is there a reason why the dynamical matrices produced by ph.x are not divided 
by the square root of the masses of both atoms? Consequently, the 
eigenvectors are also scaled relatively by their square root of the masses 
and then normalised to unity.  

Most texts define the dynamical matrix to be divided by the square roots of 
the relevant masses and then the eigenvectors are found from diagonalising 
this and then normalising them.

I was wondering ....


   



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