Dear all,
I have a question on the number of (Monkhorst-Pack) k-point sampling as given
by Siesta. When I introduce
for a hexagonal BZ the following bloc
%block kgrid_Monkhorst_Pack
4 0 0 0.000
0 4 0 0.000
0 0 1 0.000
%endblock kgrid_Monkhorst_Pack
I get, after running siesta
siesta: k-grid: Number of k-points = 12
siesta: k-grid:
Cutoff
= 2.559 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 4 0 0 0.000
siesta: k-grid: 0 4 0 0.000
siesta: k-grid: 0 0 1 0.000
I am not clear with the number 12 of k-points and the kgrid cutoff.
Perhaps some of you could give a hint how these numbers are caculated
by Siesta. What is the relation between these 2 numbers?
Thanks a lot,
Yuvos
