[Pw_forum] kpoints.x querry

Paolo Giannozzi giannozz at democritos.it
Fri Jan 11 22:58:32 CET 2013

On Jan 11, 2013, at 18:00 , Nandan Tandon wrote:

> 1. I was wondering why the grid is not symmetric. For instance  
> corresponding to the 6th point
> (-1, 0, 0), how come the (1,0,0) point does not appear in the list?

k and -k are always equivalent by time invariance. In this case, they  
also differ by a
reciprocal lattice vector

> Why do the range of k_x values exceed unity?

why not? you can always translate a k-vector by any reciprocal  
lattice vector

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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