[QE-users] Phonons: link between normalised eigenmodes and real atomic displacement at a given temperature

JAY Antoine Antoine.JAY at isae-supaero.fr
Thu Jun 14 14:17:56 CEST 2018


Dear all,
After a phonon calculation, and a Bose-Einstein distribution we know the number n_i of phonons with frequency w_i at a given temperature.
But how can we have access to the real atomic displacement induced by this phonon?
I mean, the eingenmodes (X1,Y1,Z1,X2,Y2,Z2,...,XN,YN,ZN)_i in the dynfile are normalised, so doing just n_i*(X1,Y1,Z1,X2,Y2,Z2,...,XN,YN,ZN)_i  is non sence...

Thank you for your help,

Antoine Jay
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180614/3fc99488/attachment.html>


More information about the users mailing list