[gpaw-users] how to explicitly set occupation numbers

[Ask Hjorth Larsen]

Hi

2012/7/20 Joel Varley <jvarley at stanford.edu>:
> Hi,
> I saw that this question was asked before on the forums but never got
> directly answered as far as I could tell. I imagine there a way to
> manually set the electronic occupations, and could someone please give
> an example of how to do this for a spin-polarized and non-spin
> polarized system? Also once these values are set, does another keyword
> need to be used to constrain the specified occupations (i.e.
> fixmagmom=True or something similar), or does it automatically stay
> with those occupations if they are initially specified?
> Thanks,
> Joel
>
> --
> Joel Varley

In gpaw/occupations.py there is a class called FixedOccupations which
may do exactly what you want.  See gpaw/test/fixocc.py for an example.
 If it doesn't suit your needs, you may have to subclass Occupations.

Regards
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