On Apr 18, 2012, at 13:51 , babr aram wrote: > Dear all, I would like to use matdyn.x to calculate phonon dos > but i don't know the difference between > (1): making a 2*2*2 supercell and running ph.x calculation > for supercell and then running matdyn.x to calculate phonon dos and > (2): running ph.x calculation for unit cell (or primitive cell) > and then > matdyn.x for supercell (for l1=2, l2=2, l3=2)
they should actually yield the same result, provided the latter option still works. It was written 20 years ago or so to implement the so- called "effective-mass approximation" in GaAs/AlAs superlattices and alloys. Several years ago it was still working, but I doubt it has been used since. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
