[gpaw-users] DFT with fractional occupation numbers

[Jens Jørgen Mortensen]

Den 27-09-2013 01:36, John Snyder skrev:
> Dear gpaw users,
>
> I am new to gpaw, starting to use it for DFT development purposes.
> I am wondering if there is an easy way to specify fractional occupation
> numbers (e.g. H2 with 1.5 electrons, zero boundary conditions, so
> essentially doing ensemble DFT with a 50/50 mixture of H2 and H2+).
> Do I need to edit the "nvalence" attribute of the wavefunctions wfs
> object, or define a custom occupations class? I am using the latest version
> of gpaw (0.9.0.8965).

You could try with:

h2 = Atoms('H2', ..., magmoms=[0.25, 0.25])
h2.calc = GPAW(charge=0.5)

or maybe without magmoms if you don't want a spin-polarized calculation.

Jens Jørgen

>
> Best,
>
> John Snyder
>
> UC Irvine Electronic Structure Group
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