[Pw_forum] orthogonality of phonon eigenvectors?
giannozz at democritos.it
Sun Feb 12 19:01:57 CET 2012
On Feb 11, 2012, at 19:21 , Sonu Kumar wrote:
> It seems to me that ASR is applied to eigen vectors
no, it is applied to force constants
> However this difference could affect properties depending upon
> eigen vectors or eigen displacements. Am i right ?
usually, no: the ASR changes only marginally the eigenvectors
and the eigendisplacements. The main consequence of ASR
is that zero-frequency acoustic modes have zero frequency.
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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