[Pw_forum] q-points in the phonon calculations

Paolo Giannozzi giannozz at democritos.it
Thu Aug 30 20:49:28 CEST 2012


On Aug 30, 2012, at 19:19 , Elie M wrote:

> Should they be in terms of b1, b2 and b3, the reciprocal lattice  
> vectors or in cartesian coordinates in terms of 2Pi/a?

the latter you said

> Is this written somewhere in the Guide...

sure it is

P.
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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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