[Pw_forum] phonon frequencies with pwscf and cpmd
giannozz at nest.sns.it
Wed Mar 24 17:29:05 CET 2004
On Wednesday 24 March 2004 14:37, Massimiliano Bonomi wrote:
> My real question is if everyone can explain me
are you sure you want explanations from "everyone" ?!?
> why this two codes give such different results in this particular
- verify the atomic masses. Remember that "atomic units" means
something different in cpmd and in pwscf !
- try simpler systems first: for instance, the normal mode of a sodium
dimer; a zone-boundary phonon of fcc Na
> Can it be due to the use of two different pseudopotentials?
such a large difference seems unlikely (unless one of the two PP
is bad, of course)
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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