[Pw_forum] Lanczos in Phonons to test the dynamical stability
Antoine.JAY at isae-supaero.fr
Mon Oct 23 08:21:54 CEST 2017
Is there a way to perform a phonon calculation only for the lowest phonon frequency for exemple by using the Lanczos algorithm?
I mean to test the dynamical stability of a structure, one only need to know that "all the frequencies are positives over the full BZ",
which is the same as "no frequencies are negatives" and in this case, one only need to know the lowest value of all the phonons frequencies.
For the biggest structures with a too big dynamical matrix, the phonon DOS have a too high computationnal cost and this trick should be very usefull...
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users