[gpaw-users] convergence criteria as a function of system size

[Nichols A. Romero]

Hi,

In order for the SCF cycle to be considered converged, they following three
criteria should be met:

{'energy': 0.001, # eV
 'density': 1.0e-4,
 'eigenstates': 1.0e-9,
 'bands': 'occupied'}

Except for the criteria on the total energy, the other two (density and eigenstates) would seem to be independent of the system size. But are the issues of numerical
precision that might come into play?

I will ask my question another way: If I am dealing with 3000 - 5000 bands, is the
default convergence criteria too strict for obtaining converged total energy and forces?

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441