[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

Paolo Giannozzi giannozz at democritos.it
Wed Jun 29 08:29:23 CEST 2011

On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote:

> For a set of lattice vectors used for our supercell, the corresponding
> reciprocal  vectors may have two different forms:

no, the three vectors that generate the reciprocal lattice are uniquely
determined by the three lattice vectors that generate the lattice:
b_i =  2pi (a_j x a_k)/(a_1 . a_2 x a_3)

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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