[Pw_forum] unit of mode vectors in matdyn.modes

Steve Schmerler elcortogm at googlemail.com
Thu Dec 13 11:25:40 CET 2012


Hello

I'm doing a frozen phonon calculation for just one q-point and all
it's modes by displacing atoms along eigenvectors from matdyn.modes
obtained by a previous phonon calculation. 

I looked through the documentation and the relevant source files but
couldn't figure out the unit / normalization of 

* the eigenvectors in matdyn.modes
* the q-points (I guess fractional w.r.t. reciprocal unit cell)

Thank you.

best,
Steve

-- 
Steve Schmerler
Institut für Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany



More information about the users mailing list