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Topics - Dongzhe

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Dear ATK experts,

As a new user, I have a basic question concerning the symmetry operations for the nb of irreducible k-points.

I just runned the test example of Si bulk with 9x9x9 k-points (see the basic parameters below), however, the code only detects the time-reversal symmetry, thus Number of irreducible k-points: 365...

Can u explain why?

Thanks,
Dongzhe

PS: If I specify explicitly in MPgrid the symmetries by hand, I can reduce the k but this is rather impractical.

----------------------------
# Set up lattice
lattice = FaceCenteredCubic(5.4306*Angstrom)

# Define elements
elements = [Silicon, Silicon]

# Define coordinates
fractional_coordinates = [[ 0.  ,  0.  ,  0.  ],
                          [ 0.25,  0.25,  0.25]]

k_point_sampling = MonkhorstPackGrid(
    na=9,
    nb=9,
    nc=9,
    )
------------------------

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