[gpaw-users] DFT with fractional occupation numbers

[John Snyder]

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).

Best,

John Snyder

UC Irvine Electronic Structure Group