[gpaw-users] k point mesh and occupations

[Jussi Enkovaara]

On 2013-09-20 13:24, manana koberidze wrote:
> Dear all,
>
> Is there any simple (could be done manually, of course) way in GPAW to
> center the kpoints on Gamma, e.g. as for VASP(..., gamma=True)?

Hi,
generally with odd number of k-points, e.g. (3, 3, 3) Gamma-point is 
included while with even number e.g. (4, 4, 4) it is not. I think you 
can manually shift the k-mesh if you want to include Gamma-point with 
even meshes doing something like:
----------------------
from ase.dft.kpoints import monkhorst_pack

...
kpts = np.array((4, 4, 4))
shift = 0.5 * ((kpts + 1) % 2) / kpts
kpts_g = monkhorst_pack(kpts) + shift
...
calc = GPAW(..., kpts=kpts_g)
...
----------------------

Best regards,
Jussi