[gpaw-users] k point mesh and occupations

[Ask Hjorth Larsen]

Dear Manana

What do you mean center the k-points on gamma?

If you do not specify any k-points, GPAW will use only the gamma
point.  If you specify the usual sampling (e.g. (4, 4, 4)), GPAW will
choose something which could be regarded as "centered" around the
gamma point.

If an occupation is 2, it means that both spins are occupied in a
spin-paired calculation.

In a spin-polarized calculation this cannot happen.

Regards
Ask


2013/9/20 manana koberidze <manana.ko at gmail.com>:
> 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)?
>
> Another question I have is about occupations which are >1 with maximum value
> of 2. Where does this come from and is the 'true' occupation just these
> values divided by 2? or is there any way to convert them to the physical
> occupation?
>
>
> Thank you,
> Manana
>
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