The ABINIT Users Mailing List ( CLOSED )

[BOUCHET Johann <johann.bouchet@cea.fr>]

Dear Tom,

just run a calculation with the same k points grid you want for q 
points. For your example, used ngkpt 8 8 8, nshiftk 1 and shiftk 0 0 0 
to have the gamma point in your grid. Use also prtvol 10 to print the 
whole grid in your output file. The k points will correspond to your q 
points. Just take the list from your output file. This is explained in 
the second tutorial about linear response theory of the Abinit web site, 
read carrefully the paragraph "Generation of derivative databases".

Johann
> dear all,
>   i'm getting into trouble on calculating the number of q points in BZ. For
> example, if i define a q-mesh as 8*8*8 in BZ, how can i deduce the number of q
> points in the irreducible BZ? i really need the calculation method in detail,
> please help. thanks a lot in advance.
>
> sincerely,
> tom
>