Dear Demetra,
The answer is to use as little smearing as you can get away with.
The answer is to use MP and then use as big smearing as possible to
improve convergence in metals. And 0.3 eV (i.e 3500!!!K) is the smallest
value suggested to be OK for the hardest cases of vanadium and copper.
Why I started asking about it (see my previous posts about k-grid) is
that even for bulk GaAs i obtained bad values of Fermi level.
And I'm working with adsorbates on GaAs (001) surface, so I have a lot
of states in the gap.
For you I would start with the 300K value, get a good ground state and
then reduce it to around 0.05 eV
Demetra, 300K is 0.025 eV, so think about how you reduce it to 0.05 and
0.1 eV in your calculations.
Sincerely,
Alexander
So, any suggestions on my initial question?
