[Pw_forum] Arbitrary k-points

[Eyvaz Isaev]

Hi,

> ATOMIC_POSITIONS crystal
> Ga      0.000000000    0.000000000  0.000000000   
> Ga      0.333000000    0.666000000  0.500000000   
>  N      0.000000000    0.000000000  0.375000000   
>  N      0.666000000    0.333000000  0.875000000

Atomic positions you used are incorrect. Please have a look at 
http://cst-www.nrl.navy.mil/lattice/struk/b4.html

Besides, you used insufficient number of significant digits for atomic positions which is 6 by default.
Even with those correct atomic postitions but using 0.333 etc.  instead of 0.333333 one gets only 2  symmetry opertions and warning messages (you can play around this isssue and try understand why and how to solve it, you can search in the forum archive, sure).
With the correct positions one gets 12 symmetry operations, as it should be for B4 structure.

With correct structure number of k-points is exactly the same as you expected.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com