[gpaw-users] non self-consitent calculation with PBE0

[Jens Jørgen Mortensen]

tir, 17 05 2011 kl. 17:30 +0200, skrev Mathias Ljungberg:
> Hi,
> 
> Thanks for the answer, I'll try more k-points if I manage to get the  
> calculation running.I have another question: if I use the vxc function  
> to get the difference of eigenvalues like below, how can I calculate  
> the new fermi level?
> 
> pbe0 = HybridXC('PBE0', alpha=5.0)
> de_kn = vxc(calc, pbe0) - vxc(calc, 'PBE')

You can do this:

from ase.units import Hartree
for kpt in calc.wfs.kpt_u:
    kpt.eps_n += deps_skn[kpt.s, kpt.k] / Hartree
calc.occupations.calculate(calc.wfs)
print calc.get_fermi_level()

Note that for your Si example, the Fermi level may not change because
the gap just widens for PBE0.

Jens Jørgen