[Pw_forum] partial phonon density of states
giannozz at nest.sns.it
Wed Apr 21 16:51:50 CEST 2004
On Wednesday 14 April 2004 20:19, ma Yanming wrote:
> Does anyone know how to calculate the partial phonon DOS
> (density of states) using PWSCF?
the phonon DOS is calculated by matdyn.x, using the tetrahedron
method of P. Bloech et al, Phys. Rev. B49, 16223 (1994). It should
be easy to generalize the method to projected DOS, but it will require
some coding. Presently the DOS is calculated in subroutine dos_t
(the one in pwtools/matdyn.f90, not the one in PW/).
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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