On Thursday, December 17, 2015 11:04:47 AM yin li wrote: > Dear QE community, > > I wonder what is the unit of the displacement vector in dynamical matrix > file? alat or angstrom or bohr?
Neither: the displacements are normalized. How much the atoms move depends on their mass (i.e. there could be isotopes) and, of course, on the temperature. kinds regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
